diff --git a/processed_data/0420/0420_descriptors_canonical_success.tsv b/processed_data/0420/0420_descriptors_canonical_success.tsv new file mode 100644 index 000000000..842c7b525 --- /dev/null +++ b/processed_data/0420/0420_descriptors_canonical_success.tsv @@ -0,0 +1,170 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0420_00001 11.996102413710513 15.998274986518835 -0.38613919900264915 0.21675948840357928 5.857582606356184 13.362093914945628 0.5142857142857142 2.677 565.7495346924073 1 4 4.540000000000001 10 17 49 3 85 0 0 1.8987000000000038 3.6050616900000145 176.2769 0 8 3 3 2 0 0 4 4 0 0 0 0.1257292766879426 250 5699 85 88.5716660333811 2.108849191270979 21.676027955375382 5.195903044114166 16.48012491126119 6.614709844115208 71.08000000000001 1 0.5 0.2913267575950431 7.286879475141537 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BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0420_00001 11.996102413710513 15.998274986518835 -0.38613919900264915 0.21675948840357928 5.857582606356184 13.362093914945628 0.5142857142857142 2.677 565.7495346924073 1 4 4.540000000000001 10 17 49 3 85 0 0 1.8987000000000038 3.6050616900000145 176.2769 0 8 3 3 2 0 0 4 4 0 0 0 0.1257292766879426 250 5699 85 88.5716660333811 2.108849191270979 21.676027955375382 5.195903044114166 16.48012491126119 6.614709844115208 71.08000000000001 1 0.5 0.2913267575950431 7.286879475141537 6.642299240840062 0.4749571257964983 21.867122193165695 46.08709111912628 3.795371836619681 20.78456563208807 4.2910857825906765 0 0.16666666666666669 0 0 0 0 0 0.1111111111111111 1.063447771022974 0.388067491097121 0 0 0 0 0 0 2 1 10 0 1 6 5 0 0 1 6 2 1 0 0 0 0 1 1 0 0 0 0 3 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29.40524781341108 11.357340720221607 4.5584045584045585 0.5142857142857142 6742.07 0.8571428571428571 1212 28.74998341876804 20.401052461600027 19.254550332585808 18.271580663040904 16.625149286195203 14.043434539740804 11.10995922091911 8.971236021816502 24.90348049579123 15.947236623887944 13.686027468197956 11.83550308395644 9.619545133420852 7.310235899660291 5.279368952914516 3.890608354411153 9.407138464860246 17.25977631102561 26.367821318813935 5.4558910437894195 8.788456893665298 11.80627635343744 3.1909859809777097 0.06804138174397717 1.2925443797346992 0.10366807798802437 2.062852826616457 0.051031036307982884 0.6318006310364169 0.041285488550583976 0 0 0.347793265406907 1.104830121574502 2.0343228470962176 0 0 0.21833681535431795 0.5794744878133432 0.8979876633210883 0 0 2 11 4 4 9 2 1 3927.6756338463983 4948.039218637151 7784.844165075958 8357.878704690835 8109.935959775882 45.34883957746429 51.8245490856109 80.37483039253182 90.50971700527197 92.36417205379614 0.5368158409019324 -0.27518423020881433 0.005611547664930699 -0.07358054842171065 0.25027356653415306 3 7 55.22590099999999 97.376099 +0420_00002 11.988306377082777 14.014357779380573 -0.32187493192085664 0.09276834517740734 6.165402742665812 11.460056390237332 0.3333333333333333 2.048000000000001 264.3654676327717 0 0 3.2199999999999998 11 10 23 1 40 0 0 2.027299999999999 4.109945289999996 89.75399999999999 0 3 2 1 1 0 0 1 2 0 0 0 0.0578052955986259 114 700 39 42.043919592611545 2.102195979630577 6.7010190901061515 0 6.7010190901061515 5.523561956057013 15.27 0.8 0.4444444444444444 0.19999999999999996 3.862441821090113 4.208540698924133 0 9.862970282795951 20.200343159482944 0 9.834523977508642 0 0 0 0 0 0 0 0 0 0.25 0 0 0 0 0 0 0 1 1 4 0 1 4 1 0 0 2 2 2 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.648393194706994 5.325259515570934 2.2032 0.3333333333333333 1469.02 0.85 310 13.689869965382487 9.775188245478668 8.877882304252509 8.273071481652483 7.3514279774719284 6.304962867819668 4.714435407216389 3.696572591652174 11.946849116570453 7.438317702457889 5.964881621500138 4.895653801607197 3.806180234890694 2.8695201978734515 1.8868394376006419 1.3163436858639141 3.6425031502907372 6.456749872172911 9.644026827825874 1.9066068213857665 2.9299130735028567 3.8058544093087416 1.2742386222469575 0 0.40432871486274263 0 0.7753150733838333 0 0.1717125150444141 0 0 0 0.07856742013183861 0.3634023029066286 0.6388155138183158 0 0 0.03125 0.14722780297297283 0.22503474268265228 0 0 1 7 4 4 1 1 0 1767.3539501573414 2159.8613796503178 3231.7939011006315 3591.6783799829877 3049.041679387391 20.71996060255296 23.83090966590223 35.163273532263105 40.49563739862399 36.523253833539584 0.13448486988436625 -0.08829853299727954 0.03208455398487139 -0.03391644562930034 0.03492322064074065 1 2 24.504139999999992 47.21585999999999 +0420_00003 11.996146224511254 15.998266687527133 -0.42114684979088374 0.20433076033515912 5.26863723137069 13.7236802685142 0.5714285714285714 0.4230000000000001 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4.3058255167574195 3.2304618678422012 5.890772484058857 11.96716775728731 20.729449894893207 3.959163376696786 7.398850494838075 11.569237321151306 1.9677318089603053 0.06804138174397717 0.8401257270740734 0.07823601613688128 1.3645710911274054 0.05892556509887897 0.5117263555145259 0.050858760734747155 0 0 0.1388888888888889 0.6063249490801994 1.3382937692900876 0 0 0.09682458365518541 0.37865384431818533 0.787448612636809 0 0 1 6 2 5 4 2 1 2435.9835665225905 3154.464604969349 5225.813559127257 5983.613867122511 5622.124171884872 27.26889867363485 30.661275553347803 48.71328294995575 58.990187240334684 64.56754120371458 0.36619676216565883 -0.18829463300798824 0.04170601816166855 -0.06219343225916704 0.13524567000818502 1 4 33.341381999999996 58.100617999999976 +0420_00004 11.99615711703222 15.998265863181098 -0.38948092883769025 0.1820293792778022 5.726789813932108 13.285788884630703 0.5789473684210527 -0.09199999999999986 310.39089489235 0 0 3.11 7 9 28 1 45 0 0 0.38210000000000116 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6.736844813416191 10.246046378362877 1.7862279610460663 0.06804138174397717 0.755630828094715 0.08333333333333333 1.261037480636516 0.05892556509887897 0.4683534463475064 0.05265459068448683 0 0 0.15137471507731048 0.6151537614467489 1.2717458014885874 0 0 0.10063411426114188 0.37400789271693763 0.7373993872735817 0 0 0 6 2 4 4 2 1 2228.995121098114 2901.7575952392126 4797.864744307738 5470.218408444583 4674.078727834351 25.26889867363485 29.82718559729992 48.10020043238218 57.654371194599804 55.1210028007812 0.39392387243497845 -0.24296743468917417 0.09409132098453019 -0.10408884698365221 0.0981360760181364 2 4 28.606553999999996 51.91344599999998 +0420_00005 11.789999999999997 15.995926762346343 -0.3757075400533005 0.21800670809352735 5.958569621984178 13.94025820355079 0.55 0.7290000000000002 322.401630789138 0 1 3.22 9 9 29 1 46 0 0 0.1291000000000001 0.01666681000000003 95.0332 0 9 1 1 1 0 0 3 4 2 0 0 0.12903200649480812 156 997 58 51.34423426433702 2.139343094347376 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10,15,20,26,32,57,58,73,84,89,96,98,104,111,134,153,170,203,209,230,234,240,260,265,297,299,300,311,323,326,327,330,344,346,347,350,369,380,396,410,435,459,461,483,487,491,492,503,508,510,541,549,550,553,562,573,574,578,624,626,651,660,661,662,667,695,699,709,717,719,723,727,752,763,776,783,784,785,786,787,791,797,804,827,828,850,864,885,908,913,936,946,948,952,964,968,974,982,997,1014,1022 +0420_00010 15,24,26,39,48,87,89,96,107,111,134,144,151,153,175,178,179,187,222,223,244,264,306,311,326,398,425,433,456,473,487,503,524,549,550,555,561,566,567,626,643,661,662,666,677,686,713,724,734,739,780,786,792,796,797,825,838,847,856,862,883,930,948,951,964,968,994 +0420_00011 13,15,20,26,63,69,89,96,99,100,105,108,111,131,134,135,137,151,168,175,207,222,223,233,300,317,327,347,365,387,390,398,425,430,450,468,473,484,487,503,506,508,524,549,550,558,559,622,626,658,661,662,665,677,689,716,727,736,739,775,786,797,802,815,823,840,850,894,908,948,961,964,968,993 +0420_00012 1,15,18,81,89,90,96,132,134,198,223,245,250,260,268,272,276,282,297,361,363,364,365,380,385,393,405,421,437,442,456,467,483,487,501,503,504,506,530,540,542,550,571,585,596,626,652,654,662,702,714,722,731,741,747,786,797,867,879,908,922,948,962,968,983,984,996,1002,1022 +0420_00013 15,26,32,79,83,86,89,96,103,110,134,174,175,179,191,201,222,223,245,252,254,260,270,274,306,308,332,333,353,360,398,403,425,430,434,439,440,461,473,487,508,524,526,540,544,546,550,561,581,582,607,611,612,617,620,639,650,677,689,701,716,739,758,773,782,810,838,867,873,893,921,939,964,968,972,1006,1017 +0420_00014 4,15,20,26,69,81,89,96,99,105,131,134,137,151,168,175,195,222,223,233,240,287,300,315,327,331,347,351,365,387,398,425,430,433,439,473,480,484,487,503,506,508,524,549,550,577,658,662,677,727,739,743,773,782,786,797,823,840,850,852,874,894,908,923,948,961,964,968,974,995 +0420_00015 8,15,26,49,62,89,96,99,105,129,131,134,137,185,202,222,233,278,297,306,315,327,349,351,378,387,425,437,473,477,487,497,503,506,508,530,550,566,595,631,642,662,681,739,747,786,797,823,827,840,850,894,907,908,923,934,947,948,961,964,968,974,977,983,995 +0420_00016 15,29,40,89,117,134,135,153,171,175,188,247,301,315,321,326,328,351,354,363,378,389,398,439,442,506,515,522,524,550,557,577,610,626,630,631,640,646,652,654,662,666,676,677,686,692,703,722,723,741,797,836,849,850,922,923,947,948,955,964,968,974,982,985,995,998,1008,1022 +0420_00017 15,20,26,39,52,58,89,96,111,134,151,164,175,205,222,223,238,244,245,355,360,387,425,435,456,459,473,487,503,506,508,518,524,541,550,561,574,620,630,638,658,662,668,677,692,723,739,775,782,786,789,795,797,815,817,819,836,838,850,872,914,915,946,961,968,1004,1018 +0420_00018 15,20,23,26,35,43,55,85,89,96,98,111,125,134,145,153,175,191,195,203,222,230,254,260,267,271,274,276,283,287,326,332,377,380,382,425,432,457,461,466,473,487,508,513,517,524,550,563,566,583,611,612,626,656,678,695,711,727,739,762,782,792,819,851,855,867,871,898,925,948,953,968,997,1001,1006,1012 +0420_00019 1,15,20,44,50,89,90,95,96,111,134,153,225,230,244,245,272,282,300,303,307,310,330,345,347,349,352,380,381,401,422,429,442,447,482,487,503,506,508,524,540,542,549,550,566,580,596,621,628,654,662,666,686,702,714,724,727,734,737,741,770,786,797,852,855,882,906,948,968,984,994 +0420_00020 14,15,26,29,58,82,89,96,99,104,110,111,117,134,144,152,153,167,174,175,205,222,223,226,233,235,245,270,272,273,282,355,380,398,404,442,450,465,468,471,473,475,477,482,483,486,487,490,503,504,506,508,515,524,525,526,542,550,583,596,609,616,626,635,640,652,654,661,662,666,668,676,677,686,696,714,722,724,740,741,742,756,768,774,778,786,797,823,845,850,908,932,946,947,948,957,964,968,978,1004,1015,1022 +0420_00021 10,15,19,20,26,60,89,96,117,129,134,135,163,168,198,204,212,238,250,252,254,274,278,300,315,332,333,336,347,351,352,360,398,410,416,425,439,473,487,501,505,508,522,524,549,550,561,565,567,594,596,611,612,626,686,721,727,739,785,810,819,830,850,898,923,925,932,936,939,948,950,964,968,995,997,1006,1008,1010 +0420_00022 15,26,53,66,89,96,99,133,134,161,174,175,184,205,222,223,241,245,254,277,278,315,326,335,339,351,421,425,430,439,461,473,486,487,508,512,524,540,550,555,565,566,586,611,612,623,626,659,677,686,701,702,711,716,717,720,739,754,761,762,771,782,794,823,836,850,870,923,932,936,948,956,968,983,995,1006,1012,1022 +0420_00023 12,15,26,28,55,61,69,88,89,96,125,134,148,153,174,175,179,195,215,222,223,245,252,254,271,274,275,322,326,332,336,347,351,360,366,391,398,425,430,439,442,473,487,508,524,550,561,577,593,612,626,632,669,677,697,701,707,731,739,743,770,773,810,838,850,870,891,912,964,968,974,980,983,1005,1006 +0420_00024 15,18,20,24,26,89,96,103,124,134,153,175,179,203,216,222,223,252,254,264,306,311,315,323,326,348,351,360,381,398,425,435,439,464,473,487,508,524,541,550,561,577,611,612,626,656,677,689,713,716,727,731,739,761,762,773,792,810,838,850,858,906,921,923,942,948,955,964,968,972,995,997,1006 +0420_00025 15,22,24,25,26,77,89,96,105,108,128,134,135,153,212,244,252,254,274,307,350,360,396,425,473,477,482,487,522,524,546,550,561,566,596,611,612,615,626,631,634,641,681,686,705,739,758,788,810,819,830,840,883,898,905,918,932,936,948,964,968,994,998,1006,1017 +0420_00026 15,20,26,29,57,62,78,89,96,106,111,115,134,140,146,151,153,168,175,190,208,212,222,223,238,300,315,347,348,351,368,389,405,410,423,425,439,473,481,487,508,514,524,544,549,550,577,596,608,615,635,638,645,677,686,699,700,701,724,727,739,762,767,785,786,797,850,862,872,886,904,923,935,948,959,964,968,983,985,989,995,1009 +0420_00027 15,21,58,77,89,96,104,111,117,132,134,140,144,152,153,162,167,175,194,226,237,245,247,253,270,272,282,303,353,354,355,371,378,380,404,419,422,439,442,453,477,483,486,487,503,504,506,524,525,526,542,548,550,583,616,626,631,635,640,648,652,654,662,666,677,686,692,714,722,724,741,742,756,768,772,778,781,786,793,797,807,812,828,850,895,929,941,946,948,957,958,964,966,968,978,996,1004,1010,1022 +0420_00028 15,20,27,69,73,75,77,89,96,129,131,134,142,153,189,236,245,272,278,282,293,300,304,310,315,347,351,352,356,372,380,401,439,442,458,465,479,481,482,485,487,503,504,506,508,515,523,524,540,542,549,550,571,596,628,637,652,654,656,662,664,666,680,686,688,705,714,716,722,727,729,730,741,761,762,786,797,812,813,832,850,868,881,882,889,893,896,907,913,923,929,940,948,964,968,971,974,976,995 +0420_00029 4,15,26,32,79,83,89,100,103,110,134,151,171,174,175,179,182,191,201,222,223,245,252,254,260,270,274,306,332,347,353,354,398,403,419,434,439,440,461,473,508,515,524,526,540,544,546,549,561,581,582,611,617,620,639,650,660,672,677,689,705,716,754,758,768,773,778,782,806,838,867,873,893,919,921,939,948,961,964,968,972,1006,1017 +0420_00030 3,15,20,26,30,39,41,57,89,96,134,139,153,163,168,238,248,272,275,282,288,300,311,315,326,328,332,347,351,380,398,410,438,439,442,443,449,487,503,504,506,508,524,540,542,549,550,568,612,626,652,654,656,662,664,686,692,703,714,722,727,729,734,741,785,786,797,828,829,850,881,923,948,964,968,976,995 +0420_00031 15,17,20,26,46,51,89,92,96,117,131,134,139,153,175,177,224,246,254,271,272,300,337,347,354,388,410,417,437,442,487,508,515,524,528,548,549,550,551,556,559,574,578,581,612,626,629,630,631,633,654,660,668,669,677,692,713,714,718,723,727,755,785,793,823,855,870,880,893,899,911,919,948,968,994,1006,1022 +0420_00032 4,15,26,28,32,47,53,66,89,99,100,103,110,134,137,151,171,174,175,178,182,191,201,222,241,245,254,260,263,270,274,309,330,332,347,351,353,381,389,400,403,419,439,440,461,473,508,512,515,524,526,540,544,549,565,582,586,611,619,639,650,686,702,705,716,717,754,758,768,778,782,823,848,867,886,893,919,932,939,948,960,968,1006 +0420_00033 12,15,18,20,35,40,89,92,111,121,134,142,151,165,202,203,218,260,278,300,339,347,355,358,383,386,393,400,405,425,428,452,461,471,485,508,524,529,540,543,549,566,596,615,624,631,638,657,681,684,688,691,716,717,727,744,783,791,820,833,840,849,864,869,898,910,913,914,948,950,968,972,1017 +0420_00034 15,21,58,77,89,96,104,111,117,132,134,140,144,152,153,162,167,175,194,226,237,245,247,253,270,272,282,303,353,354,355,371,378,380,404,419,422,439,442,453,477,483,486,487,503,504,506,524,525,526,542,548,550,583,616,626,631,635,640,648,652,654,662,666,677,686,692,714,722,724,741,742,756,768,772,778,781,786,793,797,807,812,828,850,895,929,941,946,948,957,958,964,966,968,978,996,1004,1010,1022 +0420_00035 15,23,26,32,53,57,89,96,103,110,116,134,135,171,174,175,191,201,207,222,245,254,260,267,270,274,283,287,289,291,332,353,378,380,403,425,430,439,461,473,477,487,507,508,517,524,526,537,540,544,547,550,579,582,611,612,626,639,650,651,701,716,739,758,782,819,855,867,893,904,906,939,941,953,968,1006 +0420_00036 15,21,29,58,82,89,96,104,111,117,132,134,135,144,152,153,162,167,175,194,204,226,245,247,270,272,278,282,354,355,378,380,404,442,463,477,483,486,487,503,504,506,515,524,525,526,542,550,583,616,626,631,635,636,640,652,654,662,666,676,677,686,692,714,722,724,727,741,742,747,756,768,774,778,786,793,797,850,946,947,948,957,964,966,968,978,1004,1010,1022 +0420_00037 3,7,15,26,32,53,66,74,87,89,99,103,110,134,168,170,174,175,222,241,245,253,254,260,263,270,274,283,309,310,332,351,353,376,381,389,403,428,439,440,461,473,487,508,512,524,526,540,544,550,565,582,586,599,611,619,626,639,640,650,672,686,702,716,717,739,754,758,780,781,782,823,837,867,886,893,932,939,948,960,968,971 +0420_00038 4,6,15,20,26,28,36,47,49,52,62,78,85,89,96,134,139,140,153,168,190,209,218,222,233,238,253,294,297,300,315,326,347,351,352,392,393,394,410,425,436,437,473,479,487,503,508,545,549,550,588,611,626,627,662,666,668,673,719,727,739,767,769,784,785,786,797,850,915,923,936,943,948,960,964,968,983,988,995 +0420_00039 1,4,7,9,15,20,26,32,33,46,49,50,55,74,89,96,99,113,134,136,138,153,154,161,163,171,184,187,194,202,203,207,209,217,220,222,237,249,254,282,297,300,310,315,327,340,347,351,352,362,367,369,379,389,390,400,401,407,422,425,433,449,460,461,463,473,475,487,491,496,508,515,524,539,545,549,550,559,565,566,583,600,603,610,612,626,634,638,662,709,716,720,727,736,739,744,748,749,773,780,786,789,797,805,846,850,855,868,906,923,931,932,940,943,948,963,964,968,969,973,977,978,983,989,994,995,1006,1007 +0420_00040 15,18,20,32,44,88,89,90,96,134,148,163,193,225,230,245,272,282,300,310,315,323,347,351,352,380,386,401,429,442,447,479,487,503,505,506,508,540,542,549,550,566,621,624,647,654,662,714,716,727,741,748,786,797,816,835,850,852,882,923,948,961,968,984,995,1018 +0420_00041 15,20,23,26,36,62,89,96,111,134,166,175,195,209,222,223,242,260,268,283,300,310,336,342,347,351,355,373,380,382,393,401,425,434,459,465,473,479,487,503,508,523,524,536,549,550,572,574,601,611,630,633,643,662,665,668,677,692,723,727,739,741,786,795,797,819,854,855,894,911,914,927,948,963,968,994 +0420_00042 15,20,26,29,57,62,78,89,96,106,111,115,134,140,146,151,153,168,175,190,208,212,222,223,238,300,315,347,348,351,368,389,405,410,423,425,439,473,481,487,508,514,524,544,549,550,577,596,608,615,635,638,645,677,686,699,700,701,724,727,739,762,767,785,786,797,850,862,872,886,904,923,935,948,959,964,968,983,985,989,995,1009 +0420_00043 15,32,86,89,99,107,111,117,134,153,158,175,218,222,229,244,247,260,271,321,328,333,347,374,385,421,442,445,499,505,506,511,515,522,524,549,550,591,594,626,631,652,654,660,662,677,690,698,700,716,720,722,724,734,737,741,778,792,797,809,812,877,878,948,964,968,994,995,1018,1022 +0420_00044 15,21,29,58,89,96,104,111,117,132,134,135,144,152,153,162,167,175,194,226,247,270,272,282,321,328,354,355,378,380,398,404,442,477,483,486,487,503,504,506,515,522,524,525,526,542,550,583,616,626,631,635,640,652,654,662,666,676,677,686,692,703,714,722,724,741,742,756,768,778,786,793,797,836,849,850,946,947,948,957,964,966,968,974,978,998,1004,1010,1022 +0420_00045 15,20,21,39,74,75,83,89,96,100,111,117,123,134,135,175,183,247,272,282,300,310,311,331,347,352,354,378,380,401,442,469,475,479,483,487,503,504,506,508,524,542,549,550,566,568,605,621,626,627,631,652,654,662,677,686,692,703,714,719,722,727,741,747,772,786,797,836,859,936,948,964,968,978,997,1022 +0420_00046 15,26,28,32,53,66,89,96,99,103,110,133,134,174,175,184,191,201,222,241,245,254,260,263,270,274,309,332,351,353,381,389,403,425,430,439,440,461,473,487,508,512,524,526,540,544,550,565,582,586,587,611,612,619,639,650,654,686,701,702,716,717,739,754,758,782,823,867,886,893,911,932,939,948,956,960,968,1006 +0420_00047 15,21,58,69,89,96,104,111,117,134,135,153,162,167,175,247,272,279,282,326,337,354,376,378,380,442,457,483,486,487,503,504,506,524,542,550,599,626,631,652,654,662,666,677,686,692,703,714,722,724,741,747,768,786,793,797,850,922,946,957,964,966,968,1008,1010,1022 +0420_00048 15,30,58,62,89,94,104,111,134,163,167,175,178,200,207,258,260,270,295,326,337,342,347,360,378,390,392,405,421,430,464,465,475,477,486,494,505,515,521,524,549,550,552,580,585,598,616,626,660,677,689,769,772,778,802,812,821,832,837,844,850,895,921,936,946,948,957,959,964,968,983 +0420_00049 15,20,24,26,35,83,89,96,99,100,105,131,134,137,151,153,168,169,175,178,222,223,244,287,300,327,343,347,387,425,439,450,473,482,484,487,503,505,506,507,508,524,549,550,611,645,662,677,694,716,720,727,739,751,772,786,797,823,840,860,894,908,926,948,952,956,961,968,994 +0420_00050 15,20,21,39,74,75,83,89,96,100,111,117,123,134,135,175,183,247,272,282,300,310,311,331,347,352,354,378,380,401,442,469,475,479,483,487,503,504,506,508,524,542,549,550,566,568,605,621,626,627,631,652,654,662,677,686,692,703,714,719,722,727,741,747,772,786,797,836,859,936,948,964,968,978,997,1022 +0420_00051 3,15,26,76,84,87,89,96,111,134,144,153,163,175,179,188,220,222,223,244,249,254,266,272,279,282,302,306,315,318,332,351,360,380,382,389,398,425,433,439,442,461,473,487,503,504,506,509,524,534,540,542,544,550,561,566,581,583,596,611,612,628,643,652,654,661,662,664,666,677,686,689,692,700,703,711,714,716,722,723,724,729,734,739,741,758,761,762,780,782,786,796,797,810,833,838,840,845,850,883,901,908,916,919,921,923,948,959,964,968,969,976,985,989,994,995,1000,1006,1010 +0420_00052 4,7,12,15,20,26,29,32,38,46,74,83,89,96,113,120,134,140,153,154,163,175,184,187,192,194,197,203,209,217,220,222,223,237,245,254,271,277,282,297,300,310,315,347,351,352,362,364,379,389,398,401,407,422,425,435,439,443,460,461,463,473,475,487,491,496,508,515,518,524,545,549,550,559,565,566,577,583,596,599,600,610,612,622,626,654,662,677,689,700,709,716,720,727,739,741,744,748,749,761,773,781,786,797,805,809,846,850,855,875,914,923,925,931,932,933,936,940,948,963,964,967,968,969,971,973,977,978,983,989,994,995,1006 +0420_00053 15,21,89,96,107,111,117,134,135,144,153,162,175,214,244,247,272,282,326,354,378,380,442,457,483,487,503,504,506,524,534,542,550,626,631,652,654,662,666,677,686,692,703,714,722,724,734,741,747,786,793,797,841,889,922,938,948,964,968,975,994,1008,1022 +0420_00054 15,20,21,34,39,74,75,83,89,100,111,117,123,134,135,170,175,177,183,245,247,260,272,278,300,310,311,331,347,352,354,378,380,401,421,442,469,475,479,505,506,508,515,524,549,550,566,568,605,621,626,627,631,652,654,662,664,666,677,686,692,719,722,727,747,772,778,797,804,812,836,859,936,948,957,964,968,978,997,1022 +0420_00055 15,18,58,89,96,134,153,207,223,253,257,269,272,282,297,320,326,336,340,380,389,410,437,442,483,487,501,503,504,506,542,546,550,576,607,626,652,654,662,702,703,711,714,722,728,741,770,772,783,786,789,797,850,872,879,885,915,941,946,947,948,951,964,968,983,1002,1007,1022 +0420_00056 15,27,30,44,58,60,69,72,89,96,111,134,136,153,170,238,245,268,272,315,351,389,397,429,439,460,462,480,487,503,506,508,524,540,542,550,552,593,621,623,654,662,666,686,714,741,753,776,786,797,850,882,886,898,923,924,943,948,950,968,974,984,995,1002 +0420_00057 15,20,21,39,74,75,83,89,96,100,111,117,123,134,135,175,183,247,272,282,300,310,311,331,347,352,354,378,380,401,442,469,475,479,483,487,503,504,506,508,524,542,549,550,566,568,605,621,626,627,631,652,654,662,677,686,692,703,714,719,722,727,741,747,772,786,797,836,859,936,948,964,968,978,997,1022 +0420_00058 3,15,17,20,26,30,41,57,89,96,134,139,153,163,168,238,248,254,272,275,288,292,300,311,315,321,326,327,328,332,347,351,365,382,398,410,439,442,443,449,456,487,508,517,524,531,540,549,550,568,585,612,621,626,629,648,654,656,686,708,709,714,727,740,785,823,828,850,923,948,964,968,973,995,1006 +0420_00059 15,20,25,26,33,44,66,74,81,89,90,93,96,134,142,160,168,213,238,245,272,282,300,315,316,325,336,347,351,371,380,401,410,429,439,442,447,454,487,488,503,506,508,524,530,540,542,549,550,581,621,623,654,662,686,714,727,741,785,786,789,797,829,850,857,882,923,948,968,973,984,995,1017 +0420_00060 13,15,20,26,29,38,46,83,89,94,96,99,134,168,175,179,187,203,212,217,218,222,223,238,263,277,292,297,300,307,315,321,342,347,351,371,376,385,398,410,417,419,420,439,461,473,508,515,524,549,550,577,602,604,626,634,640,644,657,676,677,686,694,727,734,769,773,785,807,846,850,864,866,868,899,922,923,947,948,964,968,971,995,1006 +0420_00061 15,21,35,44,66,88,89,90,96,111,134,225,230,237,242,245,272,282,291,313,315,351,380,429,438,439,442,447,475,487,503,506,508,524,540,542,550,566,599,621,623,654,662,686,714,716,741,761,772,784,786,797,800,848,850,852,862,881,882,923,948,968,984,995 +0420_00062 12,15,40,82,90,117,134,140,142,153,175,193,202,213,271,308,340,345,384,405,428,442,452,460,465,485,524,529,555,604,610,615,631,636,638,691,697,744,776,788,849,876,882,906,913,948,949,968,969,994,1008,1022 +0420_00063 6,15,20,26,32,60,74,82,84,87,89,96,111,117,128,134,135,144,153,160,175,179,185,189,207,222,223,244,247,254,260,266,272,282,300,302,306,315,318,347,351,360,378,380,389,390,398,425,433,439,442,461,466,473,483,487,503,504,506,508,524,534,542,549,550,561,566,577,581,583,606,609,611,612,626,630,631,643,644,652,654,661,662,666,677,686,692,703,711,714,722,723,724,727,734,739,741,747,762,764,780,782,786,791,796,797,810,811,833,838,850,851,861,863,883,911,916,921,923,948,964,968,969,989,994,995,1006,1010,1012,1022 +0420_00064 15,21,89,96,111,117,134,135,144,153,162,175,214,244,247,272,278,282,309,325,334,348,354,378,380,442,483,487,502,503,504,506,508,524,542,550,626,631,649,652,654,662,677,686,692,703,713,714,722,724,734,741,747,786,793,797,817,850,889,910,948,964,968,975,994,1022 +0420_00065 1,15,21,35,75,89,96,105,111,117,134,135,144,153,160,162,175,188,214,242,244,247,272,282,301,311,352,354,356,378,380,388,405,442,483,487,503,504,506,524,535,542,550,574,580,585,601,626,630,631,652,654,662,677,686,692,703,714,722,724,734,741,747,750,786,789,793,797,823,828,838,870,889,928,936,948,964,968,975,994,1022 +0420_00066 1,4,15,20,26,36,54,58,68,78,85,89,96,122,131,134,139,140,153,163,168,174,209,212,214,218,238,285,300,310,315,321,326,332,347,350,351,369,392,398,410,425,439,461,473,479,487,498,503,508,524,548,549,550,592,626,662,668,680,717,719,725,727,739,767,785,786,797,801,808,819,829,850,923,948,964,968,995,1011,1013,1021 +0420_00067 1,4,5,15,20,26,37,38,46,54,55,78,82,83,89,96,117,120,134,153,154,160,163,175,177,183,184,190,203,207,214,220,222,223,227,237,254,278,290,300,304,310,315,327,328,347,351,352,362,389,395,398,400,401,407,410,425,428,433,435,439,440,442,443,450,454,461,473,487,493,506,508,515,517,524,532,534,549,550,559,577,583,593,599,600,612,654,662,666,677,689,697,707,716,727,730,739,744,748,758,761,772,773,789,797,798,810,815,825,850,856,872,879,895,923,927,932,933,943,948,959,963,964,968,973,994,995,1006,1007,1022 +0420_00068 15,84,89,96,134,163,245,272,278,282,315,332,351,380,419,439,442,479,487,495,503,504,506,508,524,540,542,550,563,580,596,628,645,652,654,662,664,675,686,692,700,703,714,716,717,719,722,729,734,741,761,786,797,820,850,871,908,923,948,959,964,968,969,976,978,995 +0420_00069 1,15,20,44,50,89,90,95,96,111,134,153,225,230,244,245,272,282,300,303,307,310,330,345,347,349,352,380,381,401,422,429,442,447,482,487,503,506,508,524,540,542,549,550,566,580,596,621,628,654,662,666,686,702,714,724,727,734,737,741,770,786,797,852,855,882,906,948,968,984,994 +0420_00070 15,21,89,96,111,117,134,135,144,152,153,162,175,214,226,244,247,263,270,272,282,343,354,355,378,380,404,442,483,487,503,504,506,524,525,526,542,550,583,626,628,631,646,652,654,662,666,677,686,692,703,714,722,724,734,741,742,747,756,778,786,793,797,889,948,964,968,975,978,994,1004,1022 +0420_00071 15,21,58,89,96,104,111,117,132,134,135,144,152,153,162,167,175,194,226,247,270,272,282,354,355,378,380,404,442,477,483,486,487,503,504,506,524,525,526,542,550,583,616,626,631,635,652,654,662,666,677,686,692,703,714,722,724,741,742,747,756,768,778,786,793,797,850,946,948,957,964,966,968,978,1004,1010,1022 +0420_00072 9,10,15,17,18,49,89,96,114,134,146,153,160,172,174,177,210,233,252,254,260,272,297,311,315,326,351,417,437,442,487,521,524,543,550,560,589,609,612,626,628,629,654,680,714,716,783,820,823,850,919,921,923,929,947,948,951,964,968,973,983,993,995,1002,1003,1006,1017,1022 +0420_00073 15,20,26,40,46,51,89,92,96,99,115,131,134,137,139,147,151,153,175,196,222,242,279,300,327,332,347,355,362,375,376,378,384,387,398,421,425,430,437,455,473,487,503,506,508,524,549,550,559,571,573,626,659,662,682,727,739,747,748,786,797,819,823,840,845,850,855,894,908,921,932,940,948,961,968,994 +0420_00074 13,15,52,89,98,99,107,111,117,134,139,158,175,207,218,222,229,247,260,271,317,321,328,333,347,390,421,442,499,505,506,515,522,524,549,550,559,591,594,626,631,634,652,654,660,662,677,690,698,700,716,720,722,737,741,778,789,792,797,802,809,812,858,890,948,960,964,968,1018,1022,1023 +0420_00075 10,15,19,20,26,39,60,89,96,134,135,151,163,168,178,197,198,204,238,250,264,300,306,315,332,333,336,347,351,352,398,410,416,425,432,439,473,487,496,501,503,505,506,508,524,549,550,561,567,596,626,662,686,727,739,785,786,797,811,816,819,825,850,900,923,936,939,948,964,968,985,989,995,1002,1008,1010 +0420_00076 15,20,26,44,66,89,90,93,96,111,128,134,142,153,160,213,226,242,244,245,257,272,282,300,301,336,347,348,371,376,380,401,410,429,442,447,487,488,492,503,506,508,524,540,542,549,550,601,610,613,621,623,654,662,686,714,724,727,734,741,781,785,786,797,809,882,888,893,906,948,968,973,984,994,1017 +0420_00077 12,15,20,23,26,48,49,52,55,80,89,95,96,98,120,127,134,154,155,160,163,175,177,184,203,209,214,218,222,223,227,237,254,260,283,290,295,300,310,315,347,351,352,355,362,363,384,389,398,401,414,418,425,428,430,435,439,443,450,457,459,473,487,493,494,508,517,524,535,549,550,551,553,558,566,577,591,596,599,600,606,612,623,631,677,689,714,716,727,739,748,755,761,773,781,787,794,811,850,876,879,891,900,916,917,921,923,924,925,932,933,943,948,964,968,971,994,995,1006,1011 +0420_00078 4,5,15,26,78,82,96,117,134,153,160,175,177,222,237,272,282,290,304,338,347,380,395,407,440,442,450,487,493,503,506,517,524,532,534,542,550,559,565,599,641,654,662,666,697,707,714,741,744,746,772,786,797,798,856,872,879,895,948,968,994,1022 +0420_00079 15,18,20,23,26,52,62,89,96,106,114,125,134,175,191,208,222,226,237,239,244,245,254,291,297,300,303,310,329,332,340,347,355,360,382,398,401,425,427,438,473,487,493,495,508,512,517,520,524,549,550,612,623,633,663,673,683,686,727,739,740,771,780,793,819,851,861,866,908,939,948,968,973,974,1006 +0420_00080 1,4,7,15,20,21,26,28,30,37,39,47,89,96,111,117,131,134,144,149,151,153,175,189,193,217,225,236,244,245,248,253,264,265,272,282,300,310,327,331,332,344,345,347,352,354,380,381,386,401,433,442,475,477,482,487,498,503,504,506,508,524,531,532,540,542,549,550,566,571,584,587,596,598,605,611,614,621,626,628,649,652,654,661,662,663,664,666,676,681,686,702,705,709,714,716,722,724,727,729,734,737,741,767,770,778,781,784,786,797,819,822,828,837,843,880,906,912,915,924,936,941,948,953,964,967,968,974,976,994,1022 +0420_00081 15,20,21,39,74,75,83,89,96,100,111,117,123,134,135,175,183,247,272,282,300,310,311,331,347,352,354,378,380,401,442,469,475,479,483,487,503,504,506,508,524,542,549,550,566,568,605,621,626,627,631,652,654,662,677,686,692,703,714,719,722,727,741,747,772,786,797,836,859,936,948,964,968,978,997,1022 +0420_00082 15,24,26,31,35,75,89,96,105,116,117,129,134,139,148,155,175,179,189,211,222,223,235,236,250,252,254,255,269,272,279,285,287,295,305,306,315,340,342,345,351,355,360,381,390,392,398,425,435,439,461,473,481,482,487,503,506,524,535,540,542,550,561,574,577,598,604,607,611,612,626,654,662,677,685,689,700,707,714,716,722,731,739,741,758,761,773,776,786,797,810,820,828,838,843,850,881,883,911,915,918,921,923,924,931,936,948,953,964,968,972,974,975,990,995,1006 +0420_00083 15,20,27,32,73,75,86,89,96,99,111,117,129,131,134,153,175,189,218,222,236,244,245,247,271,272,274,278,282,293,300,304,310,315,334,347,351,352,370,374,380,385,401,439,442,445,482,485,487,499,503,504,506,508,511,515,523,524,540,542,549,550,571,594,596,626,628,631,637,652,654,660,662,664,666,677,680,686,688,698,700,705,714,716,720,722,724,727,729,730,734,741,761,786,797,809,850,868,877,878,881,882,889,907,923,929,948,964,968,971,974,976,994,995,1009,1018,1022 +0420_00084 15,26,55,71,74,77,86,89,90,96,106,110,134,163,174,175,179,199,214,220,222,223,226,238,239,245,252,254,262,279,283,306,315,318,332,341,351,360,367,398,399,403,425,430,435,439,446,452,473,487,492,495,505,508,524,528,549,550,559,561,577,603,611,612,635,638,639,647,661,670,677,686,689,701,703,716,731,739,740,741,761,767,773,800,810,819,825,838,848,850,887,921,923,927,939,948,964,968,972,991,995,1006,1017 +0420_00085 15,20,27,44,75,88,89,90,96,134,193,225,230,245,272,282,300,303,310,315,347,351,352,380,393,401,429,439,442,447,482,485,487,503,505,506,508,523,524,540,542,549,550,566,580,596,621,628,654,662,666,686,688,714,716,727,741,761,786,797,850,852,881,882,923,935,948,968,984,995 +0420_00086 15,32,86,89,96,99,111,117,134,153,175,218,222,244,247,271,272,282,334,374,380,385,442,445,483,487,499,503,504,506,511,524,542,550,594,626,631,652,654,660,662,677,698,700,714,716,720,722,724,734,737,741,786,797,809,877,878,948,964,968,994,995,1018,1022 +0420_00087 12,15,26,55,56,61,71,77,86,88,89,90,96,110,113,125,127,134,148,153,163,174,175,179,195,199,215,220,222,223,238,239,245,252,254,260,262,271,274,279,306,315,326,332,336,341,351,360,366,367,398,399,425,430,439,442,446,467,473,475,480,487,505,508,524,550,561,577,584,593,603,611,612,626,632,639,647,661,669,670,677,686,689,701,707,716,731,733,739,743,764,767,773,810,819,823,825,829,838,850,887,891,914,916,921,923,927,948,956,964,968,972,974,983,991,995,1000,1005,1006 +0420_00088 8,15,20,26,51,89,96,105,126,131,134,135,137,138,151,168,174,222,267,279,297,300,315,316,323,327,347,364,377,384,385,387,425,449,473,484,487,503,506,508,514,549,550,565,566,583,662,677,690,692,720,727,736,739,743,750,772,786,797,799,823,840,850,874,894,908,948,961,968,974,983,985,995 +0420_00089 1,15,18,35,49,75,89,96,99,105,117,134,153,162,210,214,223,233,269,272,282,297,301,315,351,356,377,380,388,389,405,417,437,442,483,487,501,503,504,506,521,535,542,550,574,580,585,601,626,630,652,654,662,692,698,702,714,722,741,750,756,770,783,786,789,797,828,838,839,850,870,923,934,936,947,948,964,968,973,982,983,995,1001,1002,1013,1022 +0420_00090 12,15,26,55,60,61,79,86,88,89,96,110,125,127,134,145,148,163,174,175,179,195,199,222,223,245,252,254,271,274,306,308,311,315,332,333,336,351,353,358,360,378,398,399,424,425,430,439,442,461,467,473,475,477,480,487,508,519,524,544,546,550,555,558,561,581,582,593,596,611,612,617,620,636,650,660,669,677,689,701,707,716,739,758,773,782,795,808,810,814,819,823,838,850,858,873,879,891,893,916,921,923,927,943,948,956,958,964,968,971,972,974,983,995,1005,1006,1009,1017 +0420_00091 9,15,20,31,36,49,89,96,131,134,138,156,162,165,175,223,234,242,262,272,282,313,315,351,363,380,387,437,442,487,501,503,504,506,508,540,542,550,614,628,650,652,654,662,664,666,714,716,722,727,729,741,779,786,797,850,871,892,912,923,924,948,964,968,980,983,995,1002 +0420_00092 4,14,15,20,26,35,72,89,92,99,111,121,134,147,151,175,182,205,222,223,233,245,260,273,277,300,339,347,358,365,383,398,409,418,419,461,468,471,473,506,508,515,524,549,566,621,622,632,661,662,668,672,677,681,689,696,705,716,717,727,778,797,823,827,833,840,845,849,864,869,877,890,948,950,952,959,964,968,971,972 +0420_00093 4,15,20,26,29,46,56,60,80,89,96,117,134,151,163,164,168,193,198,204,212,238,250,263,274,300,315,332,333,347,351,394,398,410,412,419,427,437,439,472,473,501,505,508,515,522,524,525,544,549,550,551,561,565,567,594,596,602,611,626,630,640,676,686,705,713,727,744,762,763,778,785,788,800,803,805,806,819,842,850,897,898,923,932,937,939,947,948,950,957,958,964,968,995,997,1005,1006,1011 +0420_00094 6,15,20,24,26,32,35,44,49,60,75,84,87,89,96,105,111,116,117,128,134,144,153,160,175,179,185,189,207,222,223,235,236,244,250,254,255,260,266,269,272,300,302,306,308,315,318,347,351,360,390,392,398,425,433,461,473,487,503,506,508,524,534,535,540,542,549,550,561,566,574,581,583,598,606,611,612,640,643,644,654,661,662,666,676,677,707,711,714,724,727,734,739,741,762,776,779,780,782,786,796,797,810,828,833,838,843,850,861,863,869,883,911,916,921,923,924,931,948,964,968,969,975,989,990,994,995,997,1006,1010,1012 +0420_00095 15,22,24,25,26,77,89,96,105,108,128,134,135,153,212,244,252,254,274,307,350,360,396,425,473,477,482,487,522,524,546,550,561,566,596,611,612,615,626,631,634,641,681,686,705,739,758,788,810,819,830,840,883,898,905,918,932,936,948,964,968,994,998,1006,1017 +0420_00096 15,26,31,35,37,66,89,96,99,111,112,133,134,145,173,175,178,180,222,241,245,260,264,276,306,327,352,359,384,401,425,461,473,487,503,508,514,524,540,544,550,563,566,586,596,662,686,702,711,739,762,782,785,786,797,823,825,877,895,904,908,925,933,935,948,968,979,999,1001,1012 +0420_00097 15,20,25,26,32,34,38,67,73,89,96,99,102,110,111,114,129,131,134,137,151,153,175,178,190,209,221,222,238,247,257,276,294,299,300,321,327,332,339,346,347,355,387,425,431,441,444,451,461,473,485,487,497,503,506,508,511,515,520,522,523,524,544,549,550,553,559,563,573,574,598,620,646,662,677,681,682,691,711,727,735,739,757,764,766,767,772,783,786,792,797,804,813,823,836,840,844,847,848,853,857,868,869,881,882,894,901,908,918,930,939,946,948,961,968,973,974,975,985,994,1002,1009,1023 +0420_00098 12,15,26,53,66,89,96,99,133,134,145,174,175,181,184,205,222,241,245,254,277,278,315,326,335,347,351,425,430,439,461,473,487,508,512,524,532,540,549,550,555,565,566,586,607,611,612,623,677,686,701,702,711,713,716,717,720,739,754,761,762,771,782,794,823,836,850,860,923,928,931,932,948,956,961,968,983,995,1006,1012,1022 +0420_00099 12,15,26,55,61,71,77,86,88,89,90,96,110,125,127,134,148,163,174,175,179,195,199,220,222,223,238,239,245,252,254,260,262,271,274,279,306,315,332,336,341,351,360,367,398,399,425,430,435,439,442,446,467,473,475,480,487,492,505,508,524,550,561,577,593,603,611,612,639,647,661,669,670,677,686,689,701,703,707,716,731,733,739,761,764,767,773,810,819,823,825,838,850,887,891,916,921,923,927,948,956,964,968,972,974,983,991,995,1000,1005,1006 +0420_00100 15,17,20,89,96,114,117,134,152,174,175,184,201,242,252,254,272,278,312,315,363,364,398,417,442,449,456,487,508,520,524,534,550,598,612,614,626,629,654,656,660,666,686,714,755,806,812,820,823,850,875,896,900,921,925,936,948,958,964,966,968,998,1006,1022 +0420_00101 15,20,26,31,32,56,74,89,96,101,111,115,117,118,119,131,134,137,153,162,175,193,245,248,272,282,288,300,329,345,347,358,366,380,385,410,442,458,487,503,506,508,524,542,549,550,575,583,631,654,662,669,677,683,714,715,727,729,741,747,767,776,785,786,797,798,819,838,930,948,968,994,1022 +0420_00102 5,15,20,21,34,70,75,89,111,117,123,134,135,170,175,177,199,201,245,247,254,260,272,278,300,310,331,340,347,350,352,354,378,380,391,394,401,421,442,467,469,475,505,506,508,515,524,540,549,550,566,586,626,631,652,654,662,664,666,677,686,692,698,719,722,727,747,778,797,804,812,836,911,936,948,957,964,968,978,1002,1022 +0420_00103 15,20,84,89,96,131,134,163,194,198,203,272,282,284,300,310,315,332,345,347,351,352,380,401,439,442,487,503,504,506,508,523,524,540,542,549,550,582,596,612,628,652,654,662,664,686,688,692,700,703,714,716,722,727,729,734,741,761,786,797,850,898,908,923,948,959,964,968,969,976,995 +0420_00104 8,15,26,27,55,88,89,96,99,111,133,134,144,146,153,160,175,177,180,184,192,196,197,202,207,211,222,223,233,244,248,254,284,309,316,332,334,350,356,357,365,398,403,405,406,425,438,467,468,473,475,480,487,493,513,524,544,550,558,573,583,596,607,611,612,615,616,623,632,638,645,659,661,676,677,689,694,716,720,724,734,739,752,798,799,806,809,811,813,819,823,835,852,872,873,924,945,948,963,964,968,973,976,994,996,1006,1007 +0420_00105 15,26,45,88,89,91,97,133,134,147,151,153,187,189,197,224,242,244,245,260,261,330,347,358,409,421,461,465,473,479,489,499,505,508,515,524,536,549,550,556,566,611,662,691,711,727,728,762,776,778,782,812,819,823,825,841,843,844,849,852,853,877,881,889,932,948,964,968,994,1006,1015,1023 +0420_00106 1,3,4,15,20,26,39,43,59,74,83,89,96,111,115,117,119,131,134,137,153,175,185,193,200,241,244,255,272,278,282,284,300,310,318,328,345,347,349,352,380,381,401,405,406,410,442,452,466,471,472,473,482,487,503,506,508,511,515,524,527,531,540,542,544,549,550,551,566,567,571,578,583,594,596,606,611,612,626,628,631,654,662,666,667,677,686,697,700,702,705,712,714,724,727,734,737,741,746,770,778,782,785,786,797,798,805,819,820,842,846,855,871,877,906,948,964,968,994,996,1004,1022 +0420_00107 4,15,20,26,43,74,83,89,111,115,117,131,134,137,151,152,153,175,193,244,255,278,300,318,328,347,402,405,410,442,452,472,486,506,508,511,515,524,527,531,544,549,571,583,594,611,631,654,662,667,672,677,700,705,712,724,727,734,746,778,782,785,797,798,819,828,829,842,871,877,948,964,968,994,1004,1022 +0420_00108 15,17,20,27,44,75,80,89,92,96,134,163,193,221,244,245,254,272,298,300,310,315,347,351,352,393,401,439,442,482,485,487,505,508,523,524,531,540,549,550,566,585,596,612,628,629,633,654,666,686,688,704,708,714,716,727,728,761,776,850,881,882,898,923,935,948,968,969,995,1006,1024 +0420_00109 15,26,55,60,74,79,86,89,96,106,110,134,145,163,174,175,179,182,199,214,222,223,226,239,245,252,254,262,274,283,306,308,311,315,318,332,333,341,351,353,358,360,378,398,399,403,424,425,430,439,452,461,473,475,477,487,508,524,528,544,546,549,550,555,558,559,561,581,582,596,611,612,617,620,636,638,650,660,677,689,701,716,739,740,758,761,773,782,795,800,808,810,814,819,838,848,850,858,873,879,893,902,911,921,923,927,939,943,948,952,964,968,971,972,995,1006,1009,1017 +0420_00110 2,14,15,17,20,26,81,87,89,96,99,100,111,134,144,153,175,205,219,222,223,233,244,245,251,273,285,300,323,327,347,349,367,387,398,403,425,468,473,487,492,503,506,508,524,549,550,607,635,643,661,662,668,677,705,724,727,734,737,739,786,797,814,823,845,850,908,909,936,943,948,961,964,968,988,994,1008,1015 +0420_00111 4,15,20,26,56,59,68,77,89,96,134,151,175,195,198,222,223,248,254,276,281,300,315,319,340,347,351,359,398,413,425,439,451,473,480,487,508,524,549,550,555,577,612,618,626,677,711,725,727,739,742,751,770,773,802,819,840,850,855,864,869,885,911,921,923,927,929,936,948,964,968,969,974,977,995,1006,1024 +0420_00112 4,15,21,89,107,111,117,134,135,144,151,153,162,175,214,244,247,278,326,328,347,354,364,378,402,442,457,486,506,515,524,534,549,626,631,652,654,662,666,672,677,686,692,705,722,724,727,734,778,793,796,797,828,829,836,841,877,889,922,938,948,964,968,975,994,1008,1022 +0420_00113 15,21,28,32,35,89,96,111,117,134,135,138,142,144,153,162,175,214,233,244,247,263,270,272,282,309,329,354,378,380,398,400,442,478,483,487,499,503,504,506,524,542,550,626,631,646,651,652,653,654,662,677,686,689,692,703,714,722,724,730,734,741,747,786,793,797,889,948,964,968,975,978,980,994,1004,1022 +0420_00114 8,15,29,75,89,96,117,134,135,153,175,188,214,247,272,282,286,301,315,351,354,356,363,378,380,388,389,405,436,439,442,483,487,503,504,506,514,515,522,524,542,550,572,577,580,585,601,610,626,630,631,640,652,654,662,676,677,684,686,692,703,714,722,723,741,747,750,756,786,789,797,828,838,839,849,850,870,923,934,936,947,948,953,964,968,974,982,985,995,1013,1022 +0420_00115 15,21,56,58,62,76,89,96,104,111,124,134,153,167,175,178,180,200,260,272,310,326,378,408,475,476,486,487,503,506,520,524,542,550,553,583,626,652,654,660,662,666,677,686,689,714,722,741,769,772,786,797,850,886,895,927,946,957,964,968,987,1000,1006 +0420_00116 15,20,21,55,58,59,81,87,89,96,104,111,117,134,135,167,175,223,247,251,272,282,285,300,347,349,354,367,373,378,380,403,414,442,483,486,487,503,504,506,508,524,542,549,550,614,626,631,643,652,654,662,677,686,692,702,703,714,722,727,737,741,747,786,797,808,814,850,877,935,943,946,948,957,964,966,968,1022 +0420_00117 15,20,21,26,68,84,89,93,99,101,102,104,110,114,131,134,137,139,142,151,153,175,188,222,223,235,271,283,300,309,318,332,347,353,354,355,370,376,379,412,422,426,471,473,484,487,490,506,508,509,513,515,524,526,549,550,559,573,574,588,589,598,620,625,626,630,633,635,640,643,662,668,677,692,721,723,724,727,739,771,781,795,797,813,823,828,836,838,840,844,847,859,863,870,873,889,901,908,914,915,919,948,952,968,973,991,994,1005 +0420_00118 15,24,34,35,75,87,89,96,105,117,134,153,189,235,236,250,255,269,272,310,315,326,351,392,421,430,461,487,503,506,535,540,542,550,574,598,626,654,662,666,707,714,741,776,786,797,828,833,843,850,910,922,923,924,931,948,955,968,975,982,990,995,1000,1008 +0420_00119 1,4,15,20,26,36,54,58,68,78,85,89,96,122,131,134,139,140,153,163,168,174,209,212,214,218,238,285,300,310,315,321,326,332,347,350,351,369,392,398,410,425,439,461,473,479,487,498,503,508,524,548,549,550,592,626,662,668,680,717,719,725,727,739,767,785,786,797,801,808,819,829,850,923,948,964,968,995,1011,1013,1021 +0420_00120 15,26,32,79,83,89,103,110,134,153,171,174,175,179,189,191,201,222,223,245,252,254,260,270,274,306,308,332,347,353,398,403,409,421,434,439,440,461,465,473,505,508,515,524,526,540,544,546,549,550,551,561,581,582,611,617,620,639,650,677,689,716,754,757,758,773,778,782,810,812,838,867,873,886,893,921,939,948,964,968,972,1006,1017 +0420_00121 15,20,26,43,74,83,89,107,111,115,117,131,134,137,153,175,193,194,244,255,260,300,318,328,333,347,354,385,405,410,421,442,452,472,505,506,508,511,515,522,524,527,531,544,549,550,571,583,591,594,611,631,654,662,677,690,700,712,724,727,734,741,746,778,785,792,797,798,812,819,842,871,948,964,968,994,1004,1022 +0420_00122 15,20,21,26,81,87,89,96,111,117,134,135,144,153,175,219,223,244,247,251,272,282,285,300,347,349,354,367,378,380,403,432,442,483,487,503,504,506,508,524,542,549,550,573,626,631,635,643,652,654,662,677,686,692,703,705,714,722,724,727,734,737,741,747,786,797,808,814,850,877,889,936,943,948,964,968,994,1022 +0420_00123 15,20,26,31,43,74,89,96,111,115,117,119,131,134,137,153,175,193,244,255,272,282,300,318,347,380,385,405,410,442,452,472,487,503,506,508,511,524,527,531,542,544,549,550,571,583,594,611,631,654,662,677,700,712,714,724,727,734,741,746,785,786,797,798,819,842,871,948,964,968,994,1004,1022 +0420_00124 4,15,20,23,25,26,32,38,68,89,90,94,100,134,136,158,173,175,177,182,196,213,222,223,226,248,256,258,274,283,287,295,300,310,315,339,347,351,370,382,385,386,388,401,416,433,439,450,455,459,473,474,476,484,500,502,507,508,515,521,524,528,542,549,561,563,577,596,611,654,657,672,677,686,705,715,716,727,741,760,761,771,772,778,785,795,798,801,806,831,838,842,850,866,878,898,923,932,935,947,948,953,954,964,968,969,970,973,982,995,1006,1014 +0420_00125 15,20,28,32,58,73,89,96,104,118,125,134,138,142,151,153,167,170,174,230,233,234,240,260,270,272,282,300,309,311,326,327,329,330,339,346,347,369,380,396,398,400,435,442,461,465,471,478,483,487,491,499,503,504,506,508,518,542,549,550,562,626,651,652,653,654,660,662,664,667,689,695,714,715,717,719,722,727,741,764,786,787,791,797,804,840,850,864,869,885,936,946,948,950,968,974,977,978,1011,1022 +0420_00126 4,15,20,21,35,72,89,92,111,117,121,134,135,151,175,247,260,278,300,328,339,347,354,358,364,378,383,402,430,442,461,471,486,506,508,515,524,549,566,608,621,622,626,631,652,654,662,672,677,681,686,692,705,716,717,722,727,733,778,796,797,828,829,833,836,840,849,864,869,877,948,950,964,968,969,972,997,1022 +0420_00127 15,20,23,26,39,52,55,62,89,93,96,134,138,191,212,222,227,231,237,239,244,252,254,260,271,297,300,310,337,340,341,347,384,391,394,401,425,449,473,487,490,493,502,503,508,517,520,524,549,550,565,572,576,597,598,610,612,623,626,627,633,642,663,683,720,726,727,733,739,784,819,820,908,948,968,983,988,1006,1011 +0420_00128 15,18,20,23,26,52,62,89,96,114,134,175,191,198,222,223,237,239,244,252,254,257,269,283,297,300,310,340,347,355,360,363,401,425,427,473,487,493,495,508,512,517,520,524,549,550,558,596,612,623,631,633,663,673,677,683,686,727,739,771,794,819,861,865,866,917,939,948,968,974,1006 +0420_00129 1,4,15,20,26,36,58,59,68,78,89,96,122,129,131,134,140,153,163,164,168,174,209,212,214,218,238,300,315,321,332,347,348,350,351,369,393,398,410,425,439,461,473,479,487,498,503,508,524,544,548,549,550,592,648,662,680,699,717,719,725,727,739,762,767,785,786,797,801,808,819,829,833,850,886,904,923,948,959,964,968,989,995,1011,1013,1021 +0420_00130 8,14,15,17,20,26,38,46,55,61,62,83,89,96,118,120,134,147,154,163,166,175,184,202,203,212,220,222,223,227,235,245,254,272,284,300,305,310,315,321,323,327,347,351,362,365,370,389,398,401,417,425,428,435,439,442,443,445,461,469,473,487,492,499,501,508,524,531,540,549,550,566,577,585,596,600,601,612,621,628,629,632,648,654,677,686,687,689,708,711,714,716,723,727,732,739,743,747,748,761,768,773,781,801,819,823,843,845,850,885,910,917,923,932,933,943,948,964,968,973,987,995,1006,1023 +0420_00131 15,17,20,89,96,117,120,130,134,174,175,201,242,252,254,272,300,310,313,315,326,347,351,362,389,401,417,439,442,444,487,508,524,549,550,559,577,600,612,629,631,644,654,664,677,682,686,713,714,716,723,727,744,748,761,784,820,823,850,921,923,924,939,948,964,968,969,995,1006,1022 +0420_00132 4,15,26,32,73,89,96,98,101,105,106,134,153,168,174,175,211,218,222,233,237,254,272,303,314,323,326,341,344,364,406,408,427,483,487,504,524,550,559,572,612,626,654,662,666,689,714,733,744,746,757,786,820,825,837,844,882,921,940,948,968,994,997,1006,1020,1022 +0420_00133 4,15,20,26,27,43,74,75,83,89,96,111,115,117,131,134,137,147,152,153,175,189,193,234,236,244,255,272,278,282,300,310,315,318,328,339,347,351,352,373,380,401,402,405,410,439,442,452,472,482,485,487,503,504,506,508,511,512,515,523,524,527,531,540,542,544,549,550,571,583,594,596,611,616,628,631,637,652,654,662,664,666,677,681,686,688,700,705,712,714,716,722,724,727,729,730,734,741,746,761,778,782,785,786,797,798,819,842,850,871,881,882,908,923,929,948,949,964,968,974,976,994,995,1004,1022 +0420_00134 15,20,21,35,72,89,92,96,111,117,121,134,135,151,175,247,260,272,282,300,339,347,354,358,378,380,383,430,442,461,471,483,487,503,504,506,508,524,542,549,550,566,608,621,622,626,631,652,654,662,677,681,686,692,703,714,716,717,722,727,733,741,747,786,797,833,840,849,864,869,948,950,964,968,969,972,997,1022 +0420_00135 4,15,20,26,60,73,80,89,96,117,120,134,135,141,160,163,164,168,198,204,212,215,238,250,254,262,274,300,304,315,332,333,347,351,360,368,394,398,401,410,417,425,427,437,439,472,473,487,498,501,505,508,515,522,524,525,549,550,551,561,565,567,594,596,611,612,686,705,713,717,727,737,739,744,762,763,768,778,785,787,803,810,819,825,830,842,850,898,923,931,932,939,948,950,957,964,968,995,997,1006,1010 +0420_00136 4,15,18,19,20,21,23,26,44,52,62,70,89,94,98,114,134,148,152,153,173,175,199,209,222,223,237,239,244,252,257,263,270,274,281,283,297,300,310,312,336,340,347,355,360,361,363,401,403,427,473,476,479,493,495,508,512,515,517,520,521,522,524,535,539,549,550,558,578,585,596,623,626,631,633,662,663,673,677,683,686,700,725,727,738,777,794,797,811,817,819,850,861,865,866,868,874,917,939,946,948,955,967,968,974,1006 +0420_00137 15,26,55,96,125,134,153,175,196,201,202,210,222,237,245,272,275,277,361,395,399,421,422,424,472,482,487,503,506,508,513,514,517,524,529,542,550,559,626,638,654,662,667,714,741,756,766,786,792,797,804,855,859,899,911,916,917,923,948,952,968,970,994,1016,1022 +0420_00138 15,20,21,35,72,89,92,96,111,117,121,134,135,151,175,247,260,272,282,300,339,347,354,358,378,380,383,430,442,461,471,483,487,503,504,506,508,524,542,549,550,566,608,621,622,626,631,652,654,662,677,681,686,692,703,714,716,717,722,727,733,741,747,786,797,833,840,849,864,869,948,950,964,968,969,972,997,1022 +0420_00139 6,8,9,12,15,18,20,35,37,40,58,60,63,69,74,89,92,96,105,111,117,121,134,136,142,151,153,155,168,169,175,198,207,218,250,253,260,272,298,300,306,310,315,335,339,340,347,348,351,358,372,383,389,398,400,405,414,439,442,443,452,461,471,480,485,487,508,524,529,540,549,550,559,566,577,579,596,609,615,624,631,638,653,654,674,677,681,686,691,694,696,697,700,709,714,716,717,722,723,727,743,744,747,774,791,813,816,833,840,844,847,849,850,851,853,862,863,864,869,898,909,913,923,948,950,964,967,968,972,989,995,1017,1022 +0420_00140 15,20,26,89,96,99,102,110,114,131,134,137,139,142,151,153,175,222,223,247,271,300,309,327,347,354,355,387,425,426,473,487,503,506,508,513,524,549,550,559,574,598,620,630,635,643,662,668,677,692,715,723,727,739,786,795,797,813,823,838,840,847,863,870,894,901,908,914,919,948,961,968,973,994 +0420_00141 4,10,12,15,17,58,61,90,96,108,117,120,134,154,157,175,180,234,245,252,255,272,282,314,380,381,385,393,405,429,430,442,476,483,487,493,503,506,508,513,524,531,533,542,549,550,556,560,566,603,611,654,662,714,734,741,786,797,850,865,882,910,931,946,961,968,973,984,987,1010,1022 +0420_00142 6,15,20,51,60,89,96,117,133,134,135,148,175,207,247,272,278,282,300,315,347,351,378,380,389,439,442,483,487,503,504,506,508,524,542,549,550,577,591,598,609,626,630,631,652,654,662,677,684,686,692,703,714,722,723,727,741,747,755,769,786,791,797,850,851,863,865,923,948,964,968,976,995,1022 +0420_00143 15,32,58,89,96,117,134,135,153,175,178,207,247,272,282,326,336,378,380,441,442,483,487,503,504,506,524,542,550,576,608,626,631,652,654,662,676,677,686,692,703,714,720,722,728,741,747,772,786,789,797,826,850,879,915,934,941,946,952,964,968,979,1007,1022 +0420_00144 4,15,20,21,26,31,32,41,54,59,80,89,96,100,111,117,119,131,134,137,153,160,168,175,193,195,197,203,222,223,272,282,284,294,300,304,309,347,355,358,379,380,402,410,424,426,433,442,456,473,478,487,503,506,508,510,515,516,524,542,549,550,551,559,561,572,574,594,603,604,619,626,630,633,654,655,662,668,677,686,689,692,703,705,714,722,723,727,737,741,745,762,778,785,786,795,797,806,814,815,819,833,838,839,844,848,855,860,872,886,887,893,898,914,920,931,932,948,951,954,961,964,968,977,982,994,996,1006,1011,1017,1022 +0420_00145 15,32,34,86,89,99,111,117,134,153,170,175,177,218,222,244,245,247,260,271,278,334,347,370,374,380,385,421,442,445,499,505,506,511,515,524,549,550,594,626,631,652,654,660,662,664,666,677,698,700,716,720,722,724,734,778,797,804,809,812,877,878,948,957,964,968,994,995,1018,1022 +0420_00146 15,17,18,20,23,26,37,47,52,62,73,89,96,101,105,108,114,117,129,134,152,153,174,175,222,223,237,239,244,252,254,257,263,272,283,295,297,300,303,310,331,340,347,355,360,363,380,401,402,408,417,421,427,431,435,439,442,473,487,493,495,508,512,515,517,520,521,524,530,535,549,550,558,559,596,612,623,629,631,633,636,639,654,657,663,669,673,677,683,686,695,711,713,714,727,730,755,794,819,820,823,861,865,866,869,871,875,896,917,918,921,939,948,967,968,974,994,1006,1022 +0420_00147 7,15,23,26,36,52,89,96,108,110,127,134,175,183,209,222,223,237,240,244,268,283,304,306,308,336,355,363,425,452,458,473,479,487,503,517,524,550,596,624,631,662,663,677,683,723,739,779,786,794,797,851,865,968 +0420_00148 4,15,18,20,23,26,44,52,62,89,98,114,134,148,152,153,175,222,223,237,239,244,252,257,263,270,281,283,297,300,310,336,340,347,355,360,363,401,403,427,473,493,495,508,512,515,517,520,521,524,535,549,550,558,596,623,631,633,663,673,677,683,686,725,727,794,819,861,865,866,874,917,939,948,968,974,1006 +0420_00149 15,20,26,29,38,46,58,65,83,89,96,120,127,134,140,153,154,163,175,184,203,220,222,223,226,244,245,254,300,310,315,327,328,330,347,348,351,353,362,389,398,401,425,435,439,443,461,465,470,473,486,487,508,518,524,549,550,569,577,599,600,612,626,640,656,677,683,689,697,700,716,727,739,748,761,769,770,773,781,783,809,850,923,925,932,933,948,963,964,967,968,995,1006,1018,1020 +0420_00150 15,17,20,26,46,51,89,92,96,101,105,108,117,131,134,139,143,145,153,175,222,237,245,246,254,256,272,300,303,347,351,380,402,408,410,417,437,442,487,508,517,524,528,548,549,550,551,556,559,581,596,612,626,629,631,633,654,669,677,711,713,714,727,755,785,823,855,869,911,927,948,958,968,994,1006,1022 +0420_00151 53,76,96,134,146,155,175,189,220,254,272,332,364,373,390,405,409,452,456,465,479,483,487,488,513,519,529,550,573,574,596,598,615,635,638,654,662,669,710,714,832,841,844,854,867,872,895,901,929,948,968,981,1019 +0420_00152 4,5,15,20,21,33,34,56,75,89,111,117,120,123,134,135,151,164,170,175,177,196,199,201,212,245,247,254,260,269,272,278,300,310,317,331,347,350,351,352,354,378,380,393,394,401,421,437,438,442,467,469,475,505,506,508,515,517,524,549,550,551,566,626,631,652,654,662,664,666,677,686,692,705,718,719,722,727,744,747,762,778,797,800,803,804,812,833,842,897,911,937,948,957,964,968,978,1011,1022 +0420_00153 4,13,15,44,48,96,108,117,134,175,180,213,245,251,272,274,281,282,301,332,342,380,385,393,405,412,429,437,442,449,452,475,487,503,506,508,524,529,542,550,556,566,603,611,654,662,683,686,689,714,726,733,741,772,786,797,800,882,961,968,969,973,984,987,989,1010,1022 +0420_00154 4,15,20,26,56,71,89,96,99,100,134,135,136,151,163,164,187,212,244,254,261,274,279,288,301,315,332,335,347,351,360,425,437,439,455,462,473,477,478,487,503,508,511,515,522,524,549,550,551,561,565,580,596,611,612,686,704,705,716,727,739,743,744,758,761,762,766,778,800,803,810,813,819,821,830,842,850,897,898,899,923,932,937,948,964,968,986,995,1006,1011 +0420_00155 1,4,5,15,20,26,30,39,83,86,89,96,111,115,117,119,131,134,137,152,153,169,175,189,193,203,221,236,244,245,272,278,282,300,306,310,318,328,331,339,345,347,352,354,380,381,388,401,410,438,442,482,487,498,503,504,506,508,511,512,515,524,531,532,536,539,540,542,545,549,550,560,566,583,596,611,616,628,652,653,654,662,664,666,667,669,671,677,686,702,705,714,722,724,727,729,734,737,741,745,761,770,778,782,785,786,797,798,819,871,877,883,906,908,911,923,934,948,949,964,968,974,976,994,997,1022,1023 +0420_00156 20,26,35,58,75,96,105,117,134,153,156,204,205,214,245,251,254,258,269,272,278,291,298,300,301,310,346,347,356,405,457,461,464,487,503,506,508,522,535,542,549,550,569,574,580,585,626,630,640,653,654,656,657,662,665,689,714,727,741,763,771,776,786,797,808,817,828,838,855,936,948,950,963,968,994,1006 +0420_00157 4,15,18,20,23,26,53,62,89,96,99,102,110,114,130,131,134,137,139,140,151,153,160,175,176,178,193,197,204,205,207,222,223,242,247,248,283,290,294,298,300,320,327,329,336,339,343,347,355,356,382,383,387,397,405,408,418,425,455,461,471,473,487,493,495,503,506,508,524,549,550,563,598,605,609,612,620,626,631,636,642,658,662,677,681,682,683,694,705,707,714,718,727,731,736,739,741,750,772,778,781,782,786,794,797,813,814,819,823,838,840,847,855,863,866,894,901,908,916,923,924,933,942,948,951,961,968,971,973 +0420_00158 15,20,26,66,87,89,93,96,111,130,134,175,178,192,199,222,238,245,254,276,280,290,299,300,305,341,342,347,357,425,430,452,461,466,473,483,484,487,493,503,508,520,524,549,550,556,572,574,576,598,612,623,626,638,659,689,706,716,720,727,739,746,758,770,780,783,785,789,819,820,906,908,916,948,963,968,994,1006 +0420_00159 15,20,26,47,62,64,87,89,93,96,111,134,175,178,199,222,226,239,245,254,280,300,305,310,333,347,401,410,416,425,430,452,454,473,480,483,487,493,503,508,512,520,524,549,550,572,574,576,612,623,626,633,638,640,643,686,716,727,739,742,780,783,785,798,814,819,820,855,873,908,916,923,948,968,977,988,994,1006 +0420_00160 14,15,20,23,26,28,32,51,61,80,89,90,96,99,102,110,111,114,120,127,129,131,134,137,151,153,154,155,163,175,190,191,195,203,216,222,223,247,254,276,283,292,300,314,327,329,336,339,346,347,355,370,378,387,389,392,418,425,426,444,461,470,473,486,487,492,503,506,508,517,521,524,544,549,550,553,559,598,602,608,610,611,612,620,661,662,670,677,707,713,727,739,764,781,786,792,794,797,813,816,819,823,840,847,848,877,894,901,906,908,913,916,917,926,948,961,968,973,974,984,994,1005,1006,1023 +0420_00161 3,15,24,58,73,89,96,104,110,117,134,153,170,174,175,192,206,230,240,245,260,272,282,311,324,326,327,330,346,347,369,374,380,383,388,396,422,424,434,435,438,442,450,461,471,483,487,503,504,506,508,524,542,550,562,603,626,651,652,654,660,662,667,686,692,701,703,714,716,717,719,722,741,747,756,759,778,786,787,791,797,804,846,850,857,885,902,920,936,946,950,964,968,969,974,977,1018,1022 +0420_00162 3,15,24,58,73,89,96,104,110,117,134,153,170,174,175,192,206,230,240,245,260,272,282,311,324,326,327,330,346,347,369,374,380,383,388,396,422,424,434,435,438,442,450,461,471,483,487,503,504,506,508,524,542,550,562,603,626,651,652,654,660,662,667,686,692,701,703,714,716,717,719,722,741,747,756,759,778,786,787,791,797,804,846,850,857,885,902,920,936,946,950,964,968,969,974,977,1018,1022 +0420_00163 15,18,20,23,26,52,53,62,89,93,96,134,175,186,191,222,223,237,239,241,244,254,257,260,283,300,310,340,347,355,360,363,401,425,473,487,493,495,502,503,508,517,520,524,549,550,558,572,576,596,598,612,623,626,631,633,663,673,677,683,727,739,794,819,820,865,908,917,948,968,974,988,1006 +0420_00164 20,23,26,35,58,75,96,105,115,117,134,153,182,205,212,245,251,253,254,258,269,272,278,291,300,301,346,347,405,461,474,476,487,503,506,508,522,535,542,545,549,550,555,574,580,584,585,599,611,630,640,653,654,656,662,689,714,727,739,741,771,776,786,797,808,828,838,871,886,936,948,959,963,968,994,1006 +0420_00165 1,12,15,26,54,62,63,65,67,94,96,128,134,139,153,180,183,200,228,232,245,289,322,330,332,342,359,405,439,442,444,451,461,476,487,494,495,508,513,515,519,524,536,544,550,555,559,569,573,576,577,584,603,613,616,625,626,641,660,672,723,731,760,806,830,854,855,898,935,948,968,994,996,1012 +0420_00166 15,35,84,89,96,110,117,134,175,192,206,245,260,272,278,282,324,374,380,383,388,419,422,424,438,442,450,461,471,483,487,502,503,504,506,508,524,542,550,603,626,652,654,662,675,686,688,692,703,714,716,717,722,741,747,756,786,797,837,846,850,857,884,902,906,920,948,950,964,968,969,972,1014,1018,1022 +0420_00167 15,20,23,26,49,87,89,93,104,111,134,175,178,198,199,222,230,245,260,263,279,280,283,300,305,316,337,347,392,405,421,430,452,473,479,483,487,493,503,505,508,515,521,524,549,550,572,574,576,623,626,638,650,656,682,712,716,727,728,778,779,780,783,812,819,820,823,908,916,948,960,968,994,995,1006 +0420_00168 15,20,21,35,39,74,75,83,89,100,111,117,123,134,135,175,183,207,220,247,272,300,310,311,321,328,331,347,352,354,378,401,442,469,475,479,506,508,515,522,524,542,549,550,566,568,599,605,615,621,626,627,631,652,654,662,677,686,692,703,719,722,727,741,772,797,802,836,838,859,936,948,964,968,978,997,1009,1022 +0420_00169 3,4,7,15,20,25,26,33,36,44,58,78,89,96,121,134,141,145,153,160,177,179,196,209,218,229,232,245,260,277,293,300,304,318,347,386,395,398,410,421,425,427,439,461,473,479,487,491,503,508,511,524,544,549,550,551,592,603,656,662,666,671,680,683,686,699,712,717,719,727,734,735,737,739,741,745,767,772,785,786,797,825,829,850,855,858,861,911,924,930,940,948,952,959,963,964,968,973,974,978,1010 diff --git a/processed_data/0420/0420_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0420/0420_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..687c9d7ce --- /dev/null +++ b/processed_data/0420/0420_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,170 @@ +id bits.on +0420_00001 9,14,15,16,26,52,58,64,82,88,89,96,99,104,108,111,113,117,134,152,153,175,184,207,216,222,223,226,237,245,261,270,272,273,280,282,291,316,330,353,357,365,371,380,409,442,465,473,479,483,487,503,504,506,508,509,524,529,542,550,601,626,629,640,652,654,662,666,674,677,686,691,693,700,714,722,741,761,772,778,786,797,806,817,823,826,828,845,850,859,866,893,929,931,933,939,941,946,948,963,964,968,973,981,983,987,1018,1022 +0420_00002 14,15,58,89,96,130,134,157,175,177,182,210,242,272,276,282,304,315,351,380,382,425,429,439,442,480,487,503,506,524,542,550,593,630,654,662,684,714,726,741,772,786,797,841,850,873,882,923,931,948,963,968,974,984,995,1013,1018,1021 +0420_00003 15,17,20,24,26,52,80,88,89,96,99,103,134,148,153,175,188,222,223,254,311,315,326,351,360,421,425,434,439,450,454,473,487,508,521,524,550,561,570,577,587,591,612,626,632,656,677,680,713,727,739,751,762,772,786,792,810,813,838,850,857,923,942,948,964,968,981,984,995,997,1006 +0420_00004 15,26,39,41,52,89,94,96,99,110,134,151,159,175,207,222,223,233,264,274,280,290,297,305,326,377,421,425,433,439,450,461,473,482,487,503,517,524,544,550,554,561,581,587,593,626,628,638,650,662,677,686,688,727,739,758,781,782,786,797,811,825,838,873,893,922,932,936,964,968,1001 +0420_00005 15,18,26,28,58,65,67,89,96,123,134,151,160,183,202,205,207,238,245,246,261,272,273,278,287,299,363,382,387,394,397,425,461,472,473,482,487,492,503,506,508,524,526,550,555,566,660,662,666,674,686,711,735,739,748,750,762,763,782,786,797,809,811,850,872,909,918,923,946,948,961,964,968 +0420_00006 2,13,15,26,39,52,67,89,96,99,134,146,153,174,175,215,222,223,233,245,254,260,326,332,341,350,351,357,359,360,366,377,382,421,425,430,439,450,473,477,487,508,524,530,540,542,550,561,577,587,594,601,612,626,631,632,649,663,677,701,739,742,743,758,786,810,838,850,861,868,878,936,962,964,968,984,1006 +0420_00007 3,4,15,26,31,59,66,80,89,99,100,101,134,137,146,148,151,158,160,162,171,174,175,182,222,229,241,245,256,260,294,328,332,347,396,419,461,469,473,486,491,495,508,515,524,540,549,557,586,621,652,665,678,686,702,705,709,711,758,768,778,782,791,802,820,823,829,848,849,867,888,894,909,915,919,921,948,951,960,968,983,984,986,1006,1016 +0420_00008 1,15,18,81,89,90,96,99,123,134,166,171,230,245,249,250,260,272,282,288,297,363,380,381,385,391,393,405,413,435,437,442,456,467,483,487,503,504,506,530,540,542,550,567,568,585,595,626,652,654,662,670,714,717,722,731,741,786,797,828,908,922,948,963,968,983,984,1022 +0420_00009 4,15,20,26,32,58,84,85,87,89,96,104,111,130,134,144,153,168,170,203,208,209,216,232,234,241,260,261,265,266,294,297,300,311,323,326,347,382,386,394,396,410,435,446,450,459,461,471,483,487,492,493,503,508,510,544,549,550,562,615,623,624,626,633,657,662,687,704,717,719,723,727,734,741,744,747,752,763,775,776,783,784,785,786,797,819,831,833,850,864,865,886,908,910,936,946,948,964,968,974,992,998,1004,1013,1022 +0420_00010 15,24,26,39,41,52,89,96,111,134,151,152,153,175,222,223,244,264,270,290,305,311,326,339,342,409,425,473,487,492,503,512,517,524,531,550,561,566,587,626,638,662,666,677,678,686,713,735,739,745,776,786,797,811,825,836,837,838,850,873,948,954,964,968,994 +0420_00011 5,15,20,22,26,52,82,89,96,99,105,111,131,134,137,151,168,175,207,222,223,234,251,276,300,308,318,327,347,359,380,387,390,409,410,425,473,484,487,503,506,508,524,529,549,550,626,634,662,677,711,714,727,739,746,763,783,786,797,802,823,833,840,855,891,894,908,948,961,963,964,968,979,1002 +0420_00012 1,15,18,61,81,89,90,96,134,171,230,245,249,250,260,272,282,292,297,339,363,380,385,393,405,435,437,442,456,467,483,487,503,504,506,528,530,540,542,550,568,585,626,645,652,654,662,670,675,706,714,722,731,741,786,796,797,828,831,882,908,922,948,968,983,984,1022 +0420_00013 3,15,22,26,41,52,89,96,99,110,134,146,159,174,175,222,223,245,254,260,274,302,332,357,359,360,377,382,421,425,430,433,439,450,461,469,473,477,487,491,508,524,530,540,544,550,557,561,581,587,601,612,638,650,662,677,679,701,727,733,739,758,782,810,838,849,861,893,932,964,968,983,984,990,1006 +0420_00014 15,20,22,23,26,52,89,96,99,105,131,134,137,141,151,168,175,222,223,225,300,306,315,327,347,351,359,381,387,397,425,439,443,447,450,473,480,484,487,503,506,508,524,529,549,550,577,662,677,683,727,734,739,743,783,786,797,823,833,840,850,874,879,894,908,923,948,961,964,968,974,995 +0420_00015 8,15,26,31,35,49,89,96,112,129,131,134,137,172,185,222,233,236,278,297,306,315,327,349,351,387,425,437,473,485,487,503,506,508,550,600,631,642,648,662,667,681,693,696,713,739,743,786,797,823,850,894,908,923,929,934,938,947,948,961,964,968,974,983,995,1022 +0420_00016 15,29,40,89,117,134,135,153,171,175,188,247,301,315,321,326,328,351,354,363,378,389,398,439,442,506,515,522,524,550,557,577,610,626,630,631,640,646,652,654,662,666,676,677,686,692,703,722,723,741,797,836,849,850,922,923,947,948,955,964,968,974,982,985,995,998,1008,1022 +0420_00017 15,26,39,58,89,96,134,142,151,173,175,195,222,223,245,294,296,320,332,355,357,386,387,410,425,456,473,487,503,506,508,524,533,550,561,565,568,574,630,638,662,668,677,692,723,739,743,761,773,786,795,797,815,819,836,838,850,851,872,914,944,946,961,964,968 +0420_00018 15,20,26,40,55,57,59,62,89,90,96,111,134,153,158,175,222,225,254,260,287,299,326,331,344,382,398,407,409,425,426,461,465,466,473,487,508,514,524,550,566,580,595,607,612,626,649,653,656,671,695,711,727,739,762,782,792,817,819,851,855,857,861,862,873,884,898,913,948,953,968,983,984,997,1006 +0420_00019 1,15,20,44,50,89,90,95,96,111,134,153,225,230,244,245,272,282,300,303,307,310,330,345,347,349,352,380,381,401,422,429,442,447,482,487,503,506,508,524,540,542,549,550,566,580,596,621,628,654,662,666,686,702,714,724,727,734,737,741,770,786,797,852,855,882,906,948,968,984,994 +0420_00020 7,9,15,16,26,29,52,58,64,82,88,89,96,99,104,110,111,117,134,152,153,174,175,184,205,216,222,223,235,244,245,270,272,273,282,291,316,365,380,409,413,442,465,471,473,479,483,487,490,503,504,506,508,515,524,529,542,550,626,629,636,640,652,654,657,662,666,676,677,686,696,714,722,741,744,761,774,778,786,797,817,823,845,850,859,866,893,908,931,939,946,947,948,964,968,973,983,987,1022 +0420_00021 15,20,26,36,52,66,89,96,102,104,134,163,194,204,254,288,300,315,325,332,347,351,360,373,390,408,410,418,423,425,439,473,487,501,508,522,524,544,549,550,561,601,612,622,626,686,698,702,709,727,739,743,768,785,796,810,819,826,830,850,865,898,923,927,936,939,948,949,950,962,964,968,995,1006,1008,1014 +0420_00022 15,26,53,66,89,96,99,133,134,161,174,175,184,205,222,223,241,245,254,277,278,315,326,335,339,351,421,425,430,439,461,473,486,487,508,512,524,540,550,555,565,566,586,611,612,623,626,659,677,686,701,702,711,716,717,720,739,754,761,762,771,782,794,823,836,850,870,923,932,936,948,956,968,983,995,1006,1012,1022 +0420_00023 15,26,28,33,51,52,61,88,89,96,99,100,117,134,148,153,174,175,215,222,223,245,254,266,274,294,308,318,326,332,336,351,360,366,389,404,425,430,431,439,447,450,473,487,504,508,519,524,539,550,561,577,587,596,612,626,632,677,697,701,707,739,743,786,810,818,826,838,850,867,891,964,968,974,1006 +0420_00024 15,17,20,24,26,52,80,89,96,99,103,134,148,153,175,188,222,223,254,311,315,326,351,360,421,425,434,439,450,454,473,487,494,499,508,521,524,550,561,570,577,587,591,612,626,632,656,677,680,713,727,739,762,772,786,792,810,813,838,850,857,923,942,945,948,964,968,984,995,997,1006 +0420_00025 15,24,26,67,89,93,96,104,134,153,244,254,271,278,329,360,396,412,425,473,482,487,519,521,522,524,527,529,550,561,566,612,626,654,662,668,678,686,717,739,758,762,795,810,819,830,832,859,898,910,919,923,934,936,948,952,964,968,975,984,994,1006,1011,1020 +0420_00026 15,20,26,29,33,40,55,62,78,83,89,96,99,111,123,127,134,146,153,175,222,223,242,270,288,300,315,342,347,348,351,405,410,423,425,439,473,487,508,514,524,543,544,549,550,577,596,615,617,638,645,652,677,699,700,727,739,743,762,767,785,786,850,851,863,868,872,886,890,904,915,923,924,948,959,964,968,983,986,989,995 +0420_00027 9,15,16,52,55,58,64,77,80,88,89,96,104,108,111,117,134,152,153,175,184,226,237,243,245,247,253,261,270,272,282,291,308,316,317,353,365,371,380,438,439,442,479,483,487,503,504,506,507,514,524,533,542,543,550,626,629,631,640,648,652,654,658,662,666,677,684,686,693,714,722,741,772,778,781,782,786,797,812,817,826,828,850,856,878,893,929,931,933,939,941,946,948,963,964,968,973,981,983,987,1022 +0420_00028 15,20,59,69,73,77,89,96,104,129,134,142,153,175,185,189,245,269,272,278,282,300,310,315,347,351,352,356,372,380,384,401,439,442,458,459,465,479,481,482,487,493,503,504,506,508,515,524,540,542,549,550,576,581,601,634,652,654,656,662,664,666,686,714,722,723,727,729,741,744,751,762,786,797,812,813,816,832,833,850,868,882,889,893,896,913,923,928,929,940,948,964,968,971,974,976,995,1006,1022 +0420_00029 3,4,15,22,26,41,52,89,99,100,110,134,146,151,159,171,174,175,182,222,223,245,260,274,302,305,332,347,357,377,419,421,433,439,450,461,469,473,491,508,515,524,530,540,544,549,557,561,579,581,587,601,638,650,662,672,677,679,705,727,733,756,757,758,768,778,782,806,838,849,861,893,919,932,948,964,968,983,984,990,1006 +0420_00030 15,20,26,52,67,89,96,134,139,148,153,163,248,264,272,275,282,288,300,315,320,326,332,347,351,369,380,410,439,442,465,487,499,503,504,506,508,524,540,542,549,550,562,580,607,626,652,654,662,664,686,688,692,698,703,714,722,727,729,734,741,743,763,785,786,797,828,850,853,923,948,964,968,976,987,990,995 +0420_00031 15,17,20,21,26,51,59,89,92,94,96,117,131,134,139,142,153,175,179,182,192,234,254,272,284,300,312,347,388,391,410,417,430,442,487,508,524,549,550,556,559,574,581,606,612,626,629,630,631,654,662,668,669,677,692,707,713,714,723,727,734,740,785,822,823,835,855,858,910,926,948,952,968,994,1006,1022 +0420_00032 3,4,15,22,26,53,59,66,89,99,100,101,110,134,137,146,151,171,174,175,182,203,213,222,241,245,260,274,332,347,377,416,419,439,440,461,469,473,491,498,508,515,524,540,544,549,557,565,586,619,638,644,650,652,662,665,678,686,702,705,758,768,778,782,808,823,837,848,849,893,915,919,948,964,966,968,983,984,990,1006 +0420_00033 12,15,18,20,40,89,111,132,134,142,151,165,200,203,218,228,236,242,260,264,278,300,339,347,355,372,386,388,393,405,428,452,454,461,471,485,508,524,529,540,543,549,554,566,615,631,634,636,638,657,660,684,688,691,726,727,744,749,776,783,820,840,849,864,869,910,913,914,948,950,968,978,1017 +0420_00034 9,15,16,52,55,58,64,77,88,89,96,104,111,117,134,152,153,175,184,226,237,243,245,247,253,270,272,282,291,316,317,353,365,371,380,385,438,439,442,479,483,487,503,504,506,507,514,524,533,542,543,550,626,629,631,640,648,651,652,654,658,662,666,672,677,684,686,714,722,741,772,778,781,782,786,797,812,817,824,828,850,856,878,893,928,929,931,939,941,945,946,948,964,968,973,983,987,1011,1022 +0420_00035 3,15,22,26,57,79,89,96,110,134,146,174,175,222,245,254,260,274,287,291,332,377,396,398,425,426,430,431,439,455,461,465,469,473,487,491,508,514,516,520,524,540,544,550,557,580,595,612,626,638,646,647,650,662,690,695,696,701,718,739,740,758,782,819,849,855,867,874,884,893,917,953,964,968,983,984,990,997,1006 +0420_00036 15,16,29,46,55,58,66,82,88,89,96,103,104,111,117,125,134,152,153,175,184,204,241,245,247,270,272,278,282,316,317,372,380,399,438,442,463,483,487,503,504,506,515,524,533,542,543,550,575,600,626,631,636,640,652,654,658,662,666,674,676,677,686,714,717,722,741,756,774,778,782,786,797,850,856,878,893,931,939,946,947,948,964,968,975,1011,1012,1022 +0420_00037 7,15,22,26,53,59,66,74,87,89,99,100,110,130,134,174,175,182,203,213,222,241,245,253,260,274,283,310,332,353,376,377,416,428,439,440,461,469,470,473,487,491,508,524,540,544,550,557,558,565,586,619,620,626,638,640,644,650,652,662,665,686,702,739,757,758,781,782,808,823,837,849,893,948,964,966,968,971,983,984,990 +0420_00038 4,5,15,20,26,31,36,49,78,85,89,92,96,100,117,134,139,150,153,168,190,209,218,222,225,245,253,297,300,315,326,327,347,351,358,410,425,437,445,473,479,487,503,508,513,530,549,550,611,626,636,662,683,719,726,727,739,743,767,785,786,797,809,835,850,879,890,906,923,929,936,948,964,968,983,988,995,1017 +0420_00039 1,2,4,15,19,20,26,49,55,89,95,96,125,128,132,134,136,138,153,154,163,171,173,194,203,209,222,236,237,242,254,268,282,297,300,310,315,341,344,347,349,351,353,373,376,379,389,392,399,401,407,419,425,433,437,449,459,460,461,465,473,474,478,481,487,491,508,515,524,525,539,545,549,550,559,565,572,583,589,603,609,610,612,626,648,650,662,669,688,693,713,720,727,739,744,757,758,770,773,782,783,789,792,797,846,847,850,855,875,888,907,923,924,927,931,943,948,960,963,964,968,969,973,983,994,995,1006,1007,1024 +0420_00040 15,20,32,44,88,89,90,96,126,134,163,167,224,225,230,245,272,282,300,307,310,315,345,347,351,352,356,380,401,429,442,447,463,479,487,503,505,506,508,525,540,542,549,550,566,588,606,621,639,654,662,714,716,727,741,748,786,797,850,852,882,923,948,968,984,995,1018 +0420_00041 2,15,20,26,36,89,96,111,115,130,134,149,158,174,175,177,203,209,212,218,222,223,260,262,280,300,310,315,337,342,347,355,401,425,435,459,473,479,487,491,496,503,506,508,524,536,542,549,550,568,574,596,630,646,662,668,677,692,723,727,739,741,786,795,797,819,846,881,914,915,948,968,991,994,1001 +0420_00042 15,20,26,29,33,37,62,78,89,96,99,111,134,146,153,175,222,223,227,242,300,313,315,335,347,348,351,405,410,423,425,434,439,473,487,508,514,524,543,544,549,550,556,577,596,615,617,638,645,652,677,690,699,700,727,738,739,762,767,785,786,850,861,863,872,886,887,904,906,915,923,948,959,964,968,983,989,995,1010 +0420_00043 6,15,89,107,111,117,119,120,134,140,153,158,173,175,184,197,218,244,247,256,260,271,292,301,321,328,333,347,412,417,421,442,505,506,514,515,522,524,532,540,549,550,591,594,626,631,652,654,660,662,677,690,698,700,722,723,741,752,778,792,797,809,812,948,964,968,994,1001,1022 +0420_00044 15,16,29,46,55,58,66,88,89,96,103,104,111,117,125,134,152,153,175,184,241,247,270,272,282,316,317,321,328,354,372,380,398,399,438,442,483,487,503,504,506,515,522,524,533,542,543,550,600,626,631,640,652,654,658,662,666,674,676,677,686,705,714,717,722,741,778,782,786,797,849,850,856,878,893,920,931,939,946,947,948,964,968,974,975,998,1011,1012,1022 +0420_00045 15,20,89,96,111,117,123,134,175,212,244,247,272,276,282,300,310,311,347,352,356,364,373,380,401,413,442,467,475,483,487,503,504,506,508,524,542,549,550,566,569,576,606,626,629,631,641,652,654,662,677,709,714,722,727,735,741,772,786,797,813,841,874,889,933,936,945,948,964,968,1020,1022,1024 +0420_00046 3,15,22,26,53,59,66,89,96,99,110,130,133,134,146,174,175,182,184,203,213,222,241,245,254,260,274,305,332,377,416,425,430,439,440,461,469,473,487,491,498,508,524,540,544,550,557,559,565,586,612,619,638,644,650,652,662,665,686,701,702,739,758,782,808,823,837,849,893,948,964,966,968,983,984,990,1006 +0420_00047 15,16,48,53,55,58,89,96,104,111,117,134,153,175,184,229,247,272,282,316,326,380,438,442,483,487,503,504,506,524,533,542,543,550,575,600,626,631,652,654,658,662,666,677,705,714,722,741,782,786,797,829,850,856,859,878,922,931,939,946,964,968,999,1008,1022 +0420_00048 15,16,30,58,78,89,97,104,111,134,145,175,178,199,207,253,258,260,270,295,298,316,326,342,347,360,383,390,392,405,421,464,475,484,494,505,515,521,524,543,549,550,552,580,585,616,626,655,662,677,758,772,778,812,828,832,837,850,881,895,906,923,936,939,946,948,964,968,972,978,983,996 +0420_00049 11,15,20,24,26,83,89,96,99,100,105,131,132,134,137,151,153,168,175,178,188,222,223,224,244,300,327,347,387,425,434,439,450,473,482,484,487,503,506,507,508,510,524,549,550,604,622,634,662,677,709,716,724,727,739,772,786,797,823,840,851,863,894,908,948,956,961,968,993,994 +0420_00050 15,20,45,54,55,89,96,111,117,123,134,175,212,247,272,276,282,300,310,311,347,352,356,380,401,407,413,438,442,475,483,487,503,504,506,508,524,542,543,549,550,554,566,569,575,600,606,626,631,641,652,654,658,662,677,683,705,714,722,727,741,772,786,797,878,902,915,921,936,945,948,964,968,1020,1022,1024 +0420_00051 15,26,77,84,87,89,96,111,112,134,153,163,167,175,177,179,188,194,202,210,217,220,222,223,244,249,254,270,272,282,315,318,332,339,351,360,376,380,382,389,398,425,439,442,461,468,473,487,492,503,504,506,524,534,540,542,550,561,566,568,574,581,596,611,612,627,628,634,652,654,661,662,664,677,686,689,692,700,703,706,711,714,716,722,729,734,739,741,751,758,762,782,786,796,797,800,810,816,838,845,850,873,884,916,919,923,929,935,948,954,964,966,968,976,985,994,995,997,1000,1006 +0420_00052 4,15,19,20,26,29,47,52,89,95,96,97,134,140,153,154,163,171,173,175,178,189,194,197,209,222,223,237,245,254,271,282,283,297,300,310,315,329,341,347,351,353,356,379,389,392,399,401,407,419,420,421,425,437,439,446,450,454,460,461,465,473,474,487,491,508,515,524,525,545,549,550,559,577,578,581,583,589,596,607,610,612,622,626,654,662,669,677,688,700,713,727,730,739,741,744,757,758,772,773,781,782,783,792,797,798,846,847,850,852,855,875,907,923,927,931,936,948,960,963,964,968,969,971,983,994,995,1006 +0420_00053 15,23,32,53,55,89,96,111,117,134,153,175,184,244,247,251,270,272,282,326,380,419,438,442,483,487,492,503,504,506,524,533,534,542,543,550,575,600,626,631,652,654,658,662,666,677,705,714,722,741,784,786,797,843,856,878,922,948,954,964,968,994,1008,1022 +0420_00054 15,20,34,55,89,111,117,123,134,170,175,177,245,247,260,272,276,278,300,310,311,347,352,356,364,371,380,401,407,413,421,438,442,475,505,506,508,515,524,543,549,550,554,566,569,575,576,600,606,626,631,641,652,654,658,662,664,666,677,683,717,722,727,772,778,797,804,812,841,878,921,936,945,948,957,964,968,1020,1022,1024 +0420_00055 7,15,18,50,58,87,89,96,117,122,134,153,171,207,249,257,268,272,282,296,297,326,380,437,442,483,487,503,504,506,517,542,550,576,626,652,654,662,670,691,711,713,714,722,741,770,772,783,786,789,797,850,876,879,924,946,947,948,949,964,968,983,998,1022 +0420_00056 15,30,44,58,69,72,75,89,96,111,134,153,179,205,245,268,272,310,315,333,338,351,353,389,429,439,460,462,480,487,503,506,508,524,540,542,550,552,593,621,654,662,666,686,714,741,753,776,786,797,850,882,907,923,924,943,948,950,968,974,984,995,1002 +0420_00057 15,20,55,89,96,97,111,117,123,134,170,175,247,272,282,300,310,311,347,352,356,364,380,401,407,413,438,442,475,483,487,499,503,504,506,508,516,524,542,543,549,550,554,566,569,575,576,600,606,626,631,641,652,654,658,662,677,683,705,714,717,722,727,741,772,786,797,817,841,878,921,936,948,964,968,1022 +0420_00058 15,17,20,26,52,67,89,96,134,135,139,153,163,191,194,248,254,264,272,275,288,300,315,320,321,326,327,332,347,351,365,382,410,439,442,449,465,487,499,504,508,524,531,540,549,550,580,585,607,612,621,626,629,648,654,686,688,698,708,714,727,743,763,785,823,828,850,853,909,923,948,964,968,973,987,995,1006 +0420_00059 15,20,26,44,52,66,81,89,90,92,93,96,131,134,142,160,210,213,243,245,272,282,288,300,315,336,347,351,371,380,401,410,429,439,442,447,487,488,503,506,508,524,540,542,549,550,556,621,623,654,662,686,701,714,727,741,743,750,785,786,789,797,850,882,923,948,956,959,968,973,976,984,995,1017 +0420_00060 15,20,26,29,33,52,89,90,96,99,134,145,175,212,217,218,222,223,225,228,231,240,247,263,272,297,300,307,315,317,334,347,351,370,371,392,410,419,439,446,450,461,473,508,515,519,524,549,550,577,593,602,626,634,640,644,676,677,686,713,727,734,766,769,779,785,828,850,852,861,866,879,900,923,946,947,948,953,964,968,989,995,1006,1012 +0420_00061 15,17,21,35,44,66,89,90,96,111,120,134,225,229,230,238,239,245,272,275,282,315,351,358,380,429,438,439,442,447,454,475,487,503,506,508,524,540,542,550,599,621,623,654,662,686,714,732,741,766,784,786,797,830,850,852,882,923,948,964,968,984,995 +0420_00062 12,15,40,82,90,117,134,140,142,153,175,193,202,213,271,308,340,345,384,405,428,442,452,460,465,485,524,529,555,604,610,615,631,636,638,691,697,744,776,788,849,876,882,906,913,948,949,968,969,994,1008,1022 +0420_00063 15,20,26,31,32,41,48,52,60,84,89,96,111,117,134,148,152,153,165,166,175,207,222,223,244,247,254,265,270,272,274,282,283,290,294,300,315,336,339,347,351,360,375,380,400,409,423,425,439,442,461,473,479,483,487,492,495,503,504,506,508,519,524,525,537,542,543,549,550,561,566,571,575,577,581,587,588,600,601,612,615,626,631,647,652,654,658,662,666,675,677,705,711,713,714,722,727,739,741,743,762,782,786,797,810,836,838,850,861,863,872,878,897,916,923,940,948,954,964,968,982,984,994,995,997,1006,1012,1021,1022 +0420_00064 15,23,55,89,96,111,117,134,153,175,184,244,247,270,272,278,282,309,325,334,380,419,438,442,450,468,483,487,492,503,504,506,508,524,533,542,543,550,575,600,626,631,649,652,654,657,658,662,677,705,714,722,741,784,786,797,850,856,868,878,948,954,964,968,994,1022 +0420_00065 1,15,35,45,55,75,89,96,105,111,117,134,144,153,175,184,188,197,214,244,247,272,282,295,301,330,356,380,388,405,438,442,483,487,503,504,506,524,533,535,542,543,550,574,575,580,585,600,601,626,630,631,652,654,658,662,677,705,714,722,724,734,741,750,776,786,789,797,828,837,838,856,870,878,905,936,948,964,968,994,1022 +0420_00066 4,7,15,20,26,36,52,86,89,96,106,134,139,153,163,183,208,209,218,227,288,295,300,315,326,329,332,339,347,349,351,371,410,413,425,439,455,461,473,479,487,503,508,524,534,549,550,558,585,600,626,632,645,654,662,673,688,707,719,727,739,743,785,786,797,798,808,819,829,850,884,900,923,924,931,942,948,964,968,978,994,995 +0420_00067 1,4,15,19,20,26,39,51,55,78,82,89,96,117,132,134,153,154,160,163,175,177,183,190,203,222,223,227,236,237,254,278,283,290,300,304,310,315,328,347,351,353,373,375,381,389,392,394,395,401,407,424,425,433,439,440,442,450,461,472,473,486,487,493,506,508,515,517,524,531,532,534,549,550,551,554,559,577,583,593,599,612,634,654,657,662,666,675,677,688,697,701,707,727,730,739,744,758,772,783,789,796,797,798,810,815,816,850,856,872,879,895,923,924,928,943,948,959,960,963,964,968,973,989,994,995,1006,1007,1022,1024 +0420_00068 2,15,60,89,96,104,134,156,163,184,226,272,278,282,311,315,332,351,373,380,419,439,442,454,468,476,487,503,504,506,508,524,540,542,543,550,560,632,652,654,658,662,664,675,676,705,714,717,722,729,741,776,786,797,848,850,923,948,964,968,988,995,1000,1005,1006 +0420_00069 5,15,20,25,44,82,89,90,95,96,104,107,111,134,153,185,225,230,244,245,270,272,282,300,310,330,339,347,352,376,380,399,401,429,442,447,487,503,506,508,524,540,542,549,550,566,596,621,654,662,666,686,714,727,741,743,786,797,816,828,852,882,895,937,941,948,954,962,968,984,994,1006 +0420_00070 9,15,55,64,89,96,111,117,134,149,152,153,167,175,184,244,246,247,270,272,282,291,292,365,380,438,442,445,468,479,483,487,503,504,506,524,532,533,542,543,550,575,600,626,629,631,652,654,658,662,666,669,677,682,686,705,714,722,741,778,786,797,817,856,878,948,964,968,973,983,987,994,1013,1022 +0420_00071 9,15,16,52,55,58,64,88,89,96,104,111,117,134,152,153,175,184,247,270,272,282,291,316,317,365,380,438,442,479,483,487,503,504,506,514,524,533,542,543,550,575,600,626,629,631,652,654,658,662,666,677,686,705,714,722,741,778,782,786,797,817,850,856,878,893,931,939,946,948,964,968,973,983,987,1022 +0420_00072 15,17,18,45,49,89,96,109,114,134,153,166,171,174,224,233,244,252,254,272,297,311,315,326,335,351,417,437,442,459,481,487,524,550,577,609,612,626,629,654,658,666,714,731,780,783,796,805,815,820,823,850,919,921,923,929,947,948,964,968,983,995,1006,1015,1017,1022 +0420_00073 14,15,20,26,36,40,51,80,89,96,99,115,131,134,137,151,153,175,222,230,300,327,332,334,347,355,384,387,398,416,425,437,473,487,488,490,494,503,506,508,524,526,549,550,559,571,573,579,590,626,636,659,662,727,739,741,747,748,757,786,797,819,823,840,845,855,893,894,908,921,932,948,961,968,994 +0420_00074 15,89,107,111,115,117,134,140,158,175,197,207,218,247,260,271,276,292,321,328,333,347,390,412,417,421,442,477,505,506,515,522,524,540,549,550,583,591,594,601,626,631,646,652,654,660,662,676,677,690,698,700,722,741,746,747,749,778,792,797,802,809,812,855,948,964,968,998,1001,1022 +0420_00075 15,20,26,39,52,78,89,96,126,134,151,163,181,264,288,300,305,307,315,332,347,351,379,390,399,405,408,410,411,425,439,473,487,501,503,508,517,524,526,549,550,556,561,574,579,596,601,626,638,662,685,686,705,727,739,743,767,785,786,797,819,825,826,839,850,923,936,939,948,949,950,964,968,995,1008,1014 +0420_00076 15,20,26,44,47,66,85,89,90,93,96,111,134,142,153,160,179,213,244,245,257,265,270,272,282,300,308,336,339,347,364,371,372,380,401,410,429,442,447,471,487,488,503,506,508,524,540,542,549,550,565,613,621,623,654,662,686,688,704,714,727,741,785,786,797,814,847,882,948,954,968,973,984,994,1017 +0420_00077 15,20,26,42,48,52,55,80,89,95,96,97,113,134,154,160,163,173,175,182,188,203,212,215,222,223,227,228,237,254,260,290,293,300,310,315,347,351,353,355,363,364,377,389,391,399,401,403,421,425,436,439,443,450,454,467,471,473,487,494,495,508,517,524,535,541,549,550,565,566,577,582,589,596,612,648,662,677,727,728,739,755,761,772,780,781,783,793,794,796,811,812,815,836,842,850,856,857,864,872,889,891,916,917,923,943,948,958,960,964,968,971,976,994,995,1001,1006,1011 +0420_00078 4,15,26,78,82,96,117,134,153,160,175,177,222,237,272,282,290,304,338,347,380,395,407,440,442,450,487,493,503,506,517,524,532,534,542,550,559,565,599,641,654,662,666,697,701,707,714,741,744,746,772,786,797,798,856,872,879,895,948,968,994,1022 +0420_00079 15,18,20,23,26,42,52,89,96,134,174,175,191,200,203,222,231,237,244,245,254,297,300,310,329,332,345,347,355,360,367,369,382,387,401,425,438,467,473,487,508,517,519,524,534,541,549,550,585,594,603,612,627,663,673,674,683,686,727,739,740,762,780,793,819,851,866,948,955,968,973,1006 +0420_00080 4,5,15,20,21,25,26,28,47,52,66,88,89,96,104,111,117,131,134,151,153,168,169,175,177,184,185,189,193,223,229,244,245,248,253,264,270,272,282,300,306,310,327,331,332,339,344,347,352,354,355,380,385,386,389,401,412,433,442,474,475,477,487,493,503,504,506,508,522,524,532,537,540,542,548,549,550,566,585,587,598,601,604,605,619,626,635,652,654,662,664,666,669,676,681,686,691,705,709,714,716,722,727,729,741,762,767,778,781,786,797,802,819,828,837,895,915,936,941,948,953,954,964,967,968,974,976,984,994,1006,1022 +0420_00081 15,20,55,89,96,111,117,123,134,175,247,272,276,282,300,310,311,347,352,356,364,371,380,401,407,413,438,442,475,483,487,503,504,506,508,524,542,543,549,550,554,566,569,575,576,600,606,626,631,641,652,654,658,662,677,683,705,714,717,722,727,741,772,786,797,841,878,921,936,945,948,964,968,1020,1022,1024 +0420_00082 7,15,24,26,35,52,75,89,96,99,105,117,134,139,148,175,189,198,222,223,233,235,236,242,250,254,255,269,272,273,285,295,312,315,340,351,355,360,362,381,390,392,393,409,421,425,426,439,450,454,461,473,475,481,482,487,503,506,523,524,530,535,540,542,550,561,574,577,587,598,601,609,612,626,654,662,666,677,707,714,721,722,739,741,742,751,758,760,772,776,786,797,810,815,828,838,843,850,856,861,923,924,931,936,948,952,964,968,974,975,984,990,995,1006 +0420_00083 6,7,15,20,73,81,83,89,96,111,117,119,120,129,134,153,173,175,184,187,189,197,204,218,244,245,247,256,271,272,274,278,282,292,300,301,310,315,347,351,352,380,381,384,391,401,412,417,419,439,442,454,478,487,503,504,506,508,514,515,524,526,532,540,542,549,550,576,594,601,612,626,631,652,654,660,662,664,666,677,686,698,700,713,714,718,722,723,727,729,741,752,786,797,804,809,811,850,868,877,882,889,896,911,923,947,948,964,968,971,974,976,994,995,999,1001,1009,1022 +0420_00084 4,15,26,28,32,46,52,54,73,89,96,99,110,113,134,163,171,174,175,181,185,188,220,222,223,237,239,245,254,264,279,283,292,297,301,315,318,320,332,351,360,367,403,411,421,425,430,439,446,449,450,452,454,465,473,487,508,523,524,532,550,561,577,583,587,591,603,612,626,632,638,639,661,677,686,701,737,739,767,772,786,810,819,838,848,850,870,878,887,923,939,948,964,968,973,984,991,994,995,1002,1006,1010,1024 +0420_00085 7,15,17,20,44,81,89,90,96,102,120,134,187,204,225,230,245,272,282,300,310,315,347,351,352,380,391,401,419,426,429,439,442,447,451,454,478,487,488,503,506,508,524,540,542,549,550,580,612,621,654,662,666,686,714,727,741,786,797,804,850,852,882,896,923,948,964,968,984,995 +0420_00086 6,15,89,96,111,117,119,120,134,140,153,173,175,184,197,218,244,247,256,271,272,282,292,301,380,412,417,442,483,487,503,504,506,514,524,532,542,550,594,626,631,652,654,660,662,677,698,700,714,722,723,741,786,797,809,854,947,948,964,968,994,1001,1022 +0420_00087 2,15,21,26,46,51,52,60,61,88,89,95,96,99,100,110,134,140,148,153,163,171,174,175,181,204,215,222,223,239,245,254,264,274,279,315,318,326,332,336,351,359,360,366,383,385,389,404,421,425,430,431,439,447,450,454,469,473,475,480,487,504,508,519,523,524,530,550,561,577,587,601,603,612,626,632,639,663,677,700,701,707,739,743,767,786,796,804,810,819,826,838,850,861,864,870,878,879,883,887,891,906,923,933,948,961,964,968,974,984,994,995,1006,1019 +0420_00088 8,15,20,26,34,89,96,105,126,131,134,137,138,151,168,222,227,239,279,291,297,300,315,323,327,347,349,364,377,384,387,425,441,449,473,484,487,503,506,508,549,550,558,565,578,662,673,677,690,693,698,720,727,739,743,772,786,797,823,840,850,874,894,908,948,961,968,974,981,983,995 +0420_00089 1,15,18,35,49,75,87,89,96,105,111,117,134,153,166,171,197,214,233,244,249,272,282,297,301,315,351,353,356,380,388,390,405,437,442,483,487,503,504,506,518,529,535,542,550,574,580,585,601,626,630,645,647,652,654,662,670,689,714,722,741,750,770,783,786,789,797,816,828,838,850,870,921,923,936,947,948,949,964,968,983,985,995,1022 +0420_00090 15,26,30,41,51,52,60,61,75,88,89,95,96,99,100,110,134,148,159,163,174,175,180,186,195,209,222,223,245,254,271,274,315,317,318,332,336,351,357,358,359,360,377,389,404,421,425,430,431,433,439,443,447,450,457,461,469,473,475,477,478,480,487,500,504,506,508,519,524,530,544,550,561,581,587,601,612,628,638,650,674,677,701,707,727,739,756,758,782,810,814,819,826,838,850,852,858,861,870,879,887,891,893,923,927,931,932,948,964,968,974,984,995,1002,1006,1009,1019 +0420_00091 15,20,49,89,96,134,138,141,171,218,237,244,262,267,272,282,286,311,315,351,363,367,380,381,387,437,442,459,479,487,503,504,506,508,511,540,542,550,632,652,654,658,661,662,664,670,684,714,722,727,729,741,786,797,805,850,877,892,899,923,948,957,964,968,983,995 +0420_00092 4,10,15,20,26,35,39,52,82,89,99,111,134,147,151,156,175,182,200,205,222,223,228,236,242,245,251,260,264,273,282,290,300,324,339,345,347,409,419,461,471,473,506,508,515,524,529,549,566,578,632,634,636,653,662,672,677,696,705,727,749,776,778,797,810,823,827,840,845,849,864,869,871,877,948,950,952,964,968,975,1005 +0420_00093 4,15,20,26,29,52,56,66,80,89,90,96,102,104,134,151,163,164,182,187,193,194,204,212,263,288,300,315,332,347,351,353,373,410,412,419,437,439,468,473,501,508,515,522,524,544,549,550,551,561,601,602,622,626,640,676,686,694,702,705,721,727,743,744,762,768,778,781,785,794,800,803,805,806,819,823,826,842,850,865,879,897,898,923,937,939,947,948,949,950,951,962,964,968,995,1005,1006,1011,1022 +0420_00094 15,20,24,26,31,32,35,41,48,52,60,75,84,89,96,105,111,117,134,148,152,153,166,175,189,207,222,223,235,236,244,250,254,255,269,270,272,283,290,300,312,315,336,339,347,351,360,375,392,400,409,425,436,461,473,479,487,492,495,503,506,508,519,524,525,535,540,542,549,550,561,566,571,574,581,587,588,598,601,612,615,618,639,654,662,666,677,707,711,713,714,727,739,741,743,762,776,782,786,797,810,828,836,838,843,850,861,863,872,907,916,923,924,931,948,954,964,968,975,982,984,990,994,995,997,1006,1012 +0420_00095 15,24,26,67,89,93,96,104,134,136,153,192,244,254,271,278,314,329,360,396,412,425,473,482,487,521,522,524,550,561,566,612,626,654,668,678,686,717,739,758,762,795,810,819,830,832,840,859,898,910,919,923,929,934,936,948,952,964,968,975,984,994,1006,1011 +0420_00096 15,16,26,66,89,96,99,111,134,147,175,200,205,212,222,241,245,260,264,275,294,299,305,327,359,401,425,437,461,473,487,503,508,510,514,517,518,524,540,550,566,586,605,662,672,686,702,705,711,739,747,762,782,786,797,823,825,851,857,895,904,908,933,942,943,948,953,957,968,1012 +0420_00097 1,2,15,20,25,26,34,51,73,89,96,99,102,110,111,118,129,131,134,137,151,153,161,171,175,177,178,197,201,209,222,247,283,294,300,305,327,332,336,339,347,348,355,383,387,406,425,441,458,461,462,464,468,473,482,487,489,493,503,506,508,514,515,520,522,524,549,550,553,559,566,567,573,598,632,662,666,668,675,676,677,681,725,727,739,743,747,764,768,772,783,786,788,797,809,813,821,823,840,841,852,867,869,881,894,901,908,937,948,950,957,961,968,972,973,974,994,1007,1009,1017 +0420_00098 15,23,25,26,53,59,66,89,96,99,133,134,152,174,175,184,213,222,223,236,241,245,254,274,305,315,326,347,351,416,425,430,439,454,461,473,483,487,508,522,524,533,540,549,550,565,566,586,612,623,628,665,671,677,686,696,701,702,711,739,741,762,779,782,823,850,853,859,897,923,948,952,964,968,976,984,990,995,1006,1019 +0420_00099 15,21,26,46,51,52,60,61,88,89,95,96,99,100,110,113,134,148,163,171,174,175,181,204,222,223,239,245,254,264,274,279,315,318,332,336,351,359,360,383,385,389,404,421,425,430,431,439,447,450,454,469,473,475,480,487,504,508,519,523,524,530,550,561,577,587,601,603,612,639,677,700,701,707,739,767,772,786,796,804,810,819,826,838,850,861,864,870,878,879,883,887,891,906,923,933,948,961,964,968,974,984,994,995,1002,1006,1019 +0420_00100 15,17,20,38,66,89,96,114,117,134,152,174,175,201,234,242,252,254,272,278,312,315,363,364,398,399,417,442,449,463,487,500,508,524,530,534,550,557,598,612,626,629,649,654,666,686,714,736,812,820,823,850,900,921,925,936,948,958,964,966,968,998,1006,1022 +0420_00101 15,20,21,26,31,32,69,74,79,85,89,96,101,111,117,118,119,129,131,134,137,153,171,175,193,248,272,282,300,314,332,345,347,352,362,380,386,410,422,442,487,503,506,508,524,531,542,549,550,564,566,582,593,609,631,637,654,662,677,714,727,741,767,776,785,786,797,819,823,838,866,948,968,994,1022 +0420_00102 3,15,20,34,39,44,89,111,117,123,134,145,170,175,177,212,244,245,247,250,254,260,272,278,300,310,347,352,380,401,421,442,451,462,467,475,505,506,508,509,515,524,532,549,550,566,569,626,629,631,637,640,652,654,662,664,666,677,690,709,722,727,778,797,804,812,813,837,874,889,911,933,936,948,957,964,968,1022 +0420_00103 2,15,20,23,89,96,104,121,134,154,163,253,272,282,300,310,311,315,332,347,351,352,380,381,401,439,442,454,476,487,501,503,504,506,508,524,540,542,543,549,550,649,652,654,658,662,664,676,703,705,714,722,727,729,741,764,776,786,797,848,850,862,923,948,964,968,995,1000,1005,1006 +0420_00104 3,8,15,26,47,55,60,65,86,87,89,96,99,111,133,134,142,146,152,153,160,167,175,177,180,184,192,196,211,222,223,233,244,248,254,262,267,332,363,398,405,420,425,434,454,467,468,473,475,487,524,532,550,566,573,588,596,611,612,615,623,634,638,641,645,661,676,677,687,688,716,722,724,730,739,746,752,769,775,798,799,806,809,819,823,835,837,839,850,861,872,873,897,931,932,948,964,968,973,994,996,998,1006 +0420_00105 15,26,63,89,96,123,128,133,134,153,189,223,224,244,245,260,261,306,311,347,356,381,406,409,421,437,447,450,461,465,473,490,505,508,515,524,536,548,549,550,565,566,569,571,611,662,691,711,762,775,778,782,789,812,819,823,849,853,881,907,909,920,932,948,949,964,968,975,994,1006,1015 +0420_00106 4,5,15,20,25,26,35,39,59,74,84,89,96,104,111,117,118,119,131,134,137,147,153,175,185,188,193,223,230,241,244,270,272,278,282,292,300,306,310,326,328,333,335,339,347,352,369,380,381,401,410,420,429,442,471,473,487,503,506,508,515,524,538,540,542,549,550,551,559,566,577,578,594,612,620,622,626,631,637,654,661,662,666,667,677,686,691,700,701,705,712,714,719,723,727,740,741,767,778,784,785,786,797,805,819,820,828,854,855,864,872,875,877,895,948,954,964,968,994,996,997,1006,1022 +0420_00107 4,11,15,20,26,74,89,111,117,131,134,137,151,152,153,175,184,193,244,255,271,278,300,303,328,330,334,347,352,373,402,410,425,442,486,506,508,510,514,515,524,532,549,564,579,594,597,611,631,654,662,667,672,675,677,700,705,727,778,785,797,819,828,829,837,866,877,881,894,945,948,964,968,994,1022 +0420_00108 15,17,20,44,47,59,89,92,96,104,134,163,185,221,241,244,245,254,272,298,300,310,315,347,351,352,393,401,439,442,454,487,505,508,524,531,540,549,550,564,566,585,594,606,612,629,633,654,666,686,694,704,708,714,716,727,728,747,751,761,776,850,882,898,923,948,968,969,995,1006 +0420_00109 4,15,26,41,52,75,89,96,99,110,134,159,163,171,174,175,180,185,209,222,223,239,245,254,271,274,275,283,297,315,318,332,351,357,358,359,360,377,382,403,421,425,430,433,439,443,449,450,452,454,457,461,462,465,473,477,478,487,493,500,506,508,522,523,524,530,532,544,550,551,561,563,581,587,589,601,606,612,628,638,650,659,674,677,682,701,727,739,756,758,782,810,814,819,838,848,850,852,858,861,870,887,893,923,927,931,932,939,948,964,968,984,995,1002,1006,1009,1019 +0420_00110 15,20,26,39,52,54,62,81,82,87,89,96,99,111,134,153,167,175,184,205,222,223,244,245,251,273,300,327,345,347,349,367,373,387,409,425,436,448,473,487,492,503,506,508,524,529,532,549,550,577,637,643,662,667,677,727,739,740,770,786,797,806,814,823,845,850,857,879,908,948,961,964,968,974,975,992,994,1008 +0420_00111 11,12,15,16,20,26,52,56,59,75,89,96,125,134,141,151,175,198,212,222,223,254,267,270,279,292,300,304,315,328,340,341,347,351,359,396,425,439,447,450,473,480,487,508,524,529,549,550,570,577,612,626,638,677,727,739,772,840,850,851,855,864,869,877,915,923,929,948,964,968,974,995,996,1006,1024 +0420_00112 4,15,17,53,55,89,111,117,134,144,149,151,153,167,175,184,244,247,278,283,326,328,347,364,402,438,442,445,466,468,486,506,515,524,532,533,543,549,600,626,631,652,654,658,662,666,672,677,705,722,775,778,796,797,828,829,856,877,878,920,922,948,964,968,994,1008,1022 +0420_00113 15,32,55,89,96,111,117,134,149,153,167,173,175,184,199,205,209,233,244,247,270,272,282,292,313,322,329,355,380,398,400,438,442,445,468,483,487,503,504,506,524,532,533,542,543,550,575,600,614,626,631,652,654,658,662,677,682,687,705,714,722,741,786,797,800,828,856,878,948,964,968,978,991,994,1013,1022 +0420_00114 8,15,29,35,75,89,96,117,134,153,165,175,214,247,272,282,286,301,315,351,354,356,380,388,390,405,423,439,442,483,487,503,504,506,514,515,518,519,522,524,542,543,548,550,566,572,575,577,580,585,600,601,626,630,631,640,652,654,658,662,676,677,684,705,714,722,741,750,782,786,789,797,816,828,838,841,849,850,870,878,909,921,923,936,947,948,964,968,974,985,995,1002,1022 +0420_00115 15,16,55,58,76,89,96,104,111,134,145,153,164,175,176,178,199,253,256,272,310,311,316,326,383,397,408,475,476,487,503,506,524,542,543,550,613,626,652,654,662,666,677,689,714,722,724,741,765,772,786,797,850,878,886,895,927,939,946,964,968,987 +0420_00116 15,16,20,55,58,81,87,89,96,104,105,111,117,134,175,192,223,247,251,263,272,282,300,316,347,349,367,380,436,438,442,483,487,503,504,506,508,524,542,543,549,550,575,577,600,626,631,643,652,654,658,662,677,705,714,722,727,740,741,779,782,786,794,797,814,824,850,878,929,939,946,948,964,968,992,1022 +0420_00117 14,15,20,21,26,68,84,89,99,102,104,110,131,134,137,151,153,175,179,181,192,194,222,223,235,247,255,283,300,316,317,318,324,332,347,348,353,355,370,376,379,422,433,459,462,471,473,482,484,487,490,506,508,509,515,517,524,549,550,559,573,574,581,598,606,626,630,640,658,660,662,666,668,677,678,688,692,705,723,724,727,729,739,740,753,762,771,781,788,795,797,813,823,828,840,853,860,873,901,908,914,920,925,948,949,952,968,973,984,994,1001 +0420_00118 15,24,34,35,75,87,89,96,105,117,134,153,189,235,236,250,255,269,272,310,315,326,351,392,421,430,461,487,503,506,535,540,542,550,574,598,626,654,662,666,707,714,741,776,786,797,828,833,843,850,910,922,923,924,931,948,955,968,975,982,990,995,1000,1008 +0420_00119 4,15,20,26,36,52,78,85,86,89,96,134,137,139,147,153,161,163,208,209,218,225,254,288,300,315,326,329,332,339,347,349,351,371,378,410,425,439,455,461,473,479,487,503,508,524,534,540,549,550,600,626,645,654,662,673,683,688,707,719,727,730,739,743,767,785,786,797,798,808,815,819,829,850,890,923,948,964,968,978,994,995 +0420_00120 3,15,22,26,41,52,89,99,110,134,146,153,159,171,174,175,189,222,223,245,260,274,302,305,332,347,357,377,409,421,433,439,450,461,465,469,472,473,477,491,505,508,515,524,530,540,544,549,550,551,557,561,581,587,601,638,650,662,677,679,727,733,758,778,782,810,812,838,849,861,886,893,932,948,963,964,968,983,984,990,1006 +0420_00121 6,15,20,26,74,83,89,106,107,111,115,117,131,134,137,153,172,175,184,193,194,203,215,244,260,300,328,333,341,347,354,385,410,421,442,505,506,507,508,514,515,522,524,532,549,550,583,591,594,619,631,654,662,677,679,690,700,727,733,741,746,761,767,777,778,785,792,797,798,812,819,845,872,934,948,964,968,984,994,1022 +0420_00122 9,15,20,55,60,81,87,89,96,111,117,134,153,175,196,212,223,244,247,251,270,272,282,300,347,349,367,380,390,419,436,438,442,483,487,492,503,504,506,508,524,542,543,549,550,575,577,600,626,631,643,652,654,658,662,677,705,714,722,727,740,741,781,786,797,814,824,850,878,948,954,964,968,969,992,994,1022 +0420_00123 11,15,20,26,31,74,85,89,96,111,115,117,119,131,134,137,146,153,175,184,193,202,215,244,272,282,300,312,347,352,380,410,442,487,495,503,506,508,514,524,532,542,546,549,550,564,594,609,619,631,654,662,669,677,700,714,727,736,741,785,786,797,819,837,866,881,934,937,945,948,964,968,984,994,1022 +0420_00124 4,14,15,20,26,32,38,40,52,72,82,89,94,100,107,134,136,140,141,155,173,175,182,183,196,216,222,223,225,241,258,287,295,300,308,310,315,329,336,339,347,351,362,387,389,394,398,401,416,433,439,454,473,474,477,508,515,520,521,524,533,545,549,561,564,568,577,590,595,596,612,631,644,651,654,667,677,686,697,705,712,713,727,741,749,760,772,778,789,798,801,806,831,838,842,850,853,866,878,885,898,923,948,953,964,966,968,982,984,986,995,1006 +0420_00125 14,15,16,20,32,58,85,89,93,96,104,131,134,151,153,158,200,212,216,233,260,267,270,272,282,288,300,310,311,326,329,339,347,351,354,364,380,392,396,398,400,404,442,459,461,471,483,487,491,493,503,504,506,508,525,532,542,549,550,557,562,590,602,614,626,652,654,662,669,676,689,713,714,717,719,722,727,741,743,786,789,797,817,840,850,864,869,927,936,940,946,948,950,968,974,1002,1022 +0420_00126 4,10,15,20,30,89,91,111,117,134,151,175,197,200,212,228,236,242,244,247,260,278,282,300,328,339,347,355,364,402,442,461,471,486,506,508,515,524,549,566,578,621,626,629,631,634,636,652,654,662,672,677,705,709,722,727,739,749,776,778,796,797,810,828,829,837,840,849,864,869,871,877,933,948,950,964,968,1022 +0420_00127 15,20,23,26,39,40,52,89,96,134,138,143,151,174,191,203,205,222,237,244,252,254,257,271,297,300,310,345,347,371,384,386,394,401,404,425,436,449,467,473,487,503,508,517,520,524,541,549,550,565,572,576,599,610,612,623,627,642,683,720,726,727,739,762,784,791,819,820,908,931,948,953,968,983,988,1006 +0420_00128 15,18,20,23,26,52,81,89,96,107,132,134,174,175,191,196,199,203,222,223,231,237,244,254,283,297,300,310,345,347,355,363,367,379,401,425,467,473,487,508,517,524,534,541,549,550,585,594,596,603,612,627,631,673,674,677,683,686,727,739,757,762,794,795,819,866,948,968,1006,1012 +0420_00129 1,4,15,20,26,36,58,59,68,78,89,96,122,129,131,134,140,153,163,164,168,174,209,212,214,218,238,300,315,321,332,347,348,350,351,369,393,398,410,425,439,461,473,479,487,498,503,508,524,544,548,549,550,592,648,662,680,699,717,719,725,727,739,762,767,785,786,797,801,808,819,829,833,850,886,904,923,948,959,964,968,989,995,1011,1013,1021 +0420_00130 8,14,15,17,19,20,26,52,53,55,61,62,89,96,97,118,132,134,147,154,162,163,166,173,175,202,203,209,212,222,223,225,227,233,235,251,254,271,272,284,293,300,305,310,315,321,323,327,337,347,351,353,365,370,389,399,401,421,425,439,442,445,450,454,461,469,473,480,487,492,499,508,524,528,531,540,542,549,550,566,572,577,585,589,596,612,613,621,628,629,648,654,677,686,708,711,714,723,727,739,743,767,772,783,819,823,838,845,850,910,923,924,939,943,948,960,963,964,968,973,987,991,995,1006,1023 +0420_00131 5,15,17,20,29,89,96,117,134,173,174,175,181,207,212,252,254,272,300,310,315,340,347,351,353,388,401,417,423,439,442,447,454,463,479,487,508,519,524,543,549,550,577,589,609,612,629,631,654,676,677,713,714,727,771,783,820,822,823,838,850,921,923,948,964,968,995,1006,1013,1022 +0420_00132 15,26,32,37,73,89,96,101,105,106,134,153,168,174,175,184,211,218,222,233,237,254,272,303,326,341,364,408,427,433,442,467,487,489,524,550,559,579,612,626,654,662,666,689,698,714,733,746,757,786,820,825,837,846,866,921,948,951,968,986,994,997,1006,1014,1022 +0420_00133 4,7,11,15,20,26,74,81,83,89,96,111,115,117,131,134,137,146,151,152,153,175,184,187,189,193,202,204,206,215,234,244,272,278,282,300,310,312,315,328,339,347,351,352,380,381,391,401,402,410,419,439,442,454,478,487,495,503,504,506,508,510,514,515,524,526,532,540,542,546,549,550,564,594,612,616,619,631,652,654,662,664,666,669,675,677,681,686,700,705,712,713,714,718,722,727,729,736,741,761,778,785,786,797,804,819,837,850,866,871,881,882,896,899,908,923,934,936,937,945,948,964,968,974,976,984,994,995,999,1022 +0420_00134 10,15,20,55,63,89,96,111,117,132,134,143,151,175,200,228,236,242,247,260,272,282,300,339,347,380,390,438,442,461,465,471,475,483,487,503,504,506,508,524,542,543,549,550,566,575,600,626,631,634,636,652,654,658,660,662,677,705,714,722,727,741,749,776,786,797,840,849,864,869,871,878,883,948,950,964,968,976,1022 +0420_00135 4,5,15,20,26,36,43,52,66,73,80,89,90,96,102,104,120,134,141,148,160,163,164,182,187,194,198,204,254,288,300,304,315,332,347,351,353,360,368,373,401,410,417,425,437,439,468,473,487,501,508,515,522,524,544,549,550,551,561,601,612,622,686,702,705,717,727,737,739,743,744,762,768,778,785,787,794,803,810,819,823,825,826,830,850,861,865,879,898,923,931,939,948,949,950,962,964,968,995,1006,1022 +0420_00136 4,15,18,20,23,26,38,44,52,62,81,89,94,98,111,114,134,148,149,152,153,162,175,202,209,212,218,222,223,237,239,244,252,263,270,281,283,297,300,310,318,336,340,347,355,360,361,363,379,383,390,401,403,407,427,442,473,479,493,495,507,508,512,515,517,520,521,522,524,532,549,550,558,585,596,623,626,631,633,646,657,658,662,673,677,683,686,725,727,755,776,784,788,794,797,818,819,839,861,866,874,910,917,939,948,955,968,974,975,1001,1006 +0420_00137 15,26,52,55,61,96,125,134,152,153,175,196,201,202,210,222,237,245,272,275,277,280,380,395,421,422,424,487,503,506,508,513,517,524,529,542,550,559,576,626,638,654,662,710,714,741,766,780,786,797,804,829,855,859,899,911,916,948,968,994,1004,1016,1022 +0420_00138 10,15,20,30,89,91,96,111,117,134,151,175,197,200,212,228,236,242,244,247,260,272,282,300,339,347,355,373,380,442,461,471,483,487,503,504,506,508,524,542,549,550,566,578,621,626,629,631,634,636,652,654,662,677,709,714,722,727,739,741,749,776,786,797,810,840,849,864,869,871,889,933,948,950,964,968,1022 +0420_00139 8,12,15,20,40,58,60,63,69,74,89,96,111,117,134,142,151,153,155,175,195,197,198,200,207,215,218,222,228,236,239,242,260,262,265,268,272,277,282,300,306,310,315,317,325,326,335,339,340,347,351,372,388,392,398,405,414,423,439,442,445,449,452,461,471,480,485,487,508,517,519,524,529,540,543,549,550,554,559,566,577,579,601,615,631,634,636,637,638,654,674,677,681,691,694,696,697,700,714,727,742,743,744,749,776,810,816,838,840,844,847,849,850,852,853,863,864,869,870,913,923,940,948,950,964,967,968,978,989,995,999,1017,1021,1022 +0420_00140 15,20,26,89,96,99,102,110,131,134,137,151,153,175,181,192,201,214,222,223,247,300,327,347,348,355,387,425,459,473,482,487,503,506,508,517,524,549,550,559,574,581,598,606,630,658,660,662,668,677,678,688,692,723,727,739,740,762,786,795,797,813,823,840,860,894,901,908,914,948,949,961,968,973,994 +0420_00141 4,10,12,15,17,58,61,90,96,108,117,120,134,154,157,175,180,234,245,252,255,272,282,314,380,381,385,393,405,429,430,442,476,483,487,493,503,506,508,513,524,531,533,542,549,550,556,560,566,603,611,654,662,714,734,741,786,797,850,865,882,910,931,946,961,968,973,984,987,1010,1022 +0420_00142 15,20,60,89,96,117,134,165,175,207,211,247,265,272,278,282,289,300,315,347,351,380,420,423,439,442,483,487,503,504,506,508,519,524,542,543,549,550,575,576,577,591,600,615,625,626,631,652,654,658,662,675,677,684,705,714,722,727,741,786,797,818,850,863,865,878,923,927,940,948,964,968,976,995,1021,1022 +0420_00143 15,21,58,89,96,117,122,134,153,175,178,207,247,272,282,326,380,384,386,406,442,447,483,487,503,504,506,517,524,542,543,550,575,576,600,626,631,638,652,654,658,662,676,677,705,713,714,722,741,772,786,789,797,850,878,879,916,946,947,964,968,995,1022,1023 +0420_00144 4,15,20,21,26,28,31,32,41,54,61,62,63,80,89,96,100,111,117,119,131,134,137,142,153,160,168,175,184,190,193,200,203,222,223,262,268,272,282,284,294,300,304,330,341,347,355,358,379,380,384,402,410,424,433,442,458,473,487,503,506,508,515,516,519,524,538,542,549,550,559,561,574,594,603,626,630,633,654,655,662,668,677,686,692,701,705,714,722,723,727,737,741,762,774,778,785,786,795,797,806,815,819,833,838,839,844,848,855,860,872,886,898,914,920,927,931,939,948,949,961,964,968,981,982,994,995,996,997,1006,1011,1022 +0420_00145 6,15,34,89,111,117,119,120,134,153,170,173,175,177,184,197,218,244,245,247,256,260,271,278,292,301,347,380,412,417,421,442,505,506,514,515,524,532,549,550,594,626,631,652,654,660,662,664,666,677,698,700,722,723,752,778,797,804,809,812,911,947,948,957,964,968,994,1001,1022 +0420_00146 15,17,18,20,21,26,52,60,73,89,96,101,105,111,117,129,134,151,153,174,175,192,203,204,212,222,223,237,244,252,254,263,272,278,287,297,300,303,310,311,312,315,331,338,347,355,363,382,383,386,393,401,402,417,431,442,449,459,473,487,488,493,495,501,508,515,517,524,532,543,545,549,550,559,561,596,612,625,629,631,646,654,657,661,673,677,683,686,691,713,714,727,755,762,794,802,807,815,819,820,823,843,866,880,887,921,927,948,957,968,988,994,1001,1006,1014,1022 +0420_00147 7,9,15,23,26,36,52,89,96,108,110,134,158,175,193,209,212,222,223,237,244,328,355,363,383,425,440,473,479,487,491,503,517,521,524,532,550,593,596,624,662,677,683,711,739,755,779,786,794,796,797,890,942,968,1001 +0420_00148 4,15,18,20,23,26,44,52,54,62,81,89,98,111,114,134,148,149,152,153,175,212,222,223,237,239,244,252,263,270,271,281,283,297,300,303,310,336,340,347,354,355,360,363,379,383,390,401,403,427,467,473,493,495,508,512,515,517,520,521,524,532,541,549,550,558,582,596,603,623,631,633,673,677,681,683,686,725,727,755,759,774,794,816,819,861,866,872,874,913,917,927,939,948,968,974,1001,1006,1016 +0420_00149 15,20,26,29,41,49,52,62,65,70,75,89,96,97,127,132,134,140,153,154,162,163,173,175,218,222,223,226,244,245,254,300,310,315,328,330,344,347,348,351,353,389,399,401,421,425,439,450,454,461,465,470,473,487,508,514,524,526,528,549,550,569,575,577,589,612,613,626,640,656,677,683,700,727,730,739,772,781,783,850,923,948,960,963,964,968,977,983,991,994,995,1006 +0420_00150 15,17,20,21,26,51,59,89,92,96,101,105,117,131,134,135,136,139,153,175,190,222,237,254,267,272,284,294,300,303,316,347,386,391,402,410,417,430,442,482,487,508,517,524,549,550,556,559,591,596,609,611,612,626,629,631,654,669,676,677,713,714,727,734,785,822,823,855,858,926,948,968,971,994,1006,1022 +0420_00151 53,76,96,134,146,155,175,189,220,254,272,332,364,373,390,405,409,452,456,465,479,483,487,488,513,519,529,550,573,574,596,598,615,635,638,654,662,669,710,714,832,841,844,854,867,872,895,901,929,948,968,981,1019 +0420_00152 3,4,15,20,34,44,56,89,111,117,123,134,151,164,170,175,177,212,227,244,245,247,254,260,272,278,300,310,322,347,352,380,387,401,421,437,442,462,467,475,505,506,508,510,515,524,549,550,551,566,569,572,610,618,626,629,631,637,652,654,662,664,666,677,705,709,715,722,727,732,744,762,778,797,800,803,804,812,813,833,837,842,852,874,889,897,911,933,937,948,957,964,968,1011,1022 +0420_00153 4,13,15,44,48,96,108,117,134,175,180,213,245,251,272,274,281,282,301,332,342,380,385,393,405,412,429,437,442,449,452,475,487,503,506,508,524,529,542,550,556,566,603,611,654,662,683,686,689,714,726,733,741,772,786,797,800,882,961,968,969,973,984,987,989,1010,1022 +0420_00154 4,15,20,21,26,56,67,89,96,104,134,151,163,164,168,172,173,212,223,233,254,257,315,329,332,338,347,351,360,374,387,422,425,436,437,439,449,454,473,487,508,515,522,523,524,541,545,549,550,551,556,561,596,612,631,685,686,705,727,739,744,758,762,778,800,803,810,813,819,830,842,850,851,857,889,897,898,912,923,934,937,948,963,964,968,984,990,995,1006,1011 +0420_00155 4,11,12,15,17,20,25,26,31,56,67,86,89,96,110,111,117,131,134,137,151,153,175,176,184,189,193,221,236,244,245,270,272,278,282,300,310,328,331,339,345,347,352,354,367,380,387,388,401,410,411,419,422,423,438,442,482,487,495,503,504,506,508,510,515,524,532,539,540,542,546,549,550,564,566,596,619,628,648,652,653,654,662,664,666,667,671,675,677,686,688,696,705,714,722,727,729,737,741,761,769,778,785,786,797,819,839,844,866,870,877,908,911,936,947,948,954,964,968,974,976,984,994,1021,1022,1023 +0420_00156 20,26,35,47,58,75,96,105,117,123,134,153,204,205,245,251,254,258,269,272,278,291,300,301,310,326,346,347,356,405,461,464,487,503,506,508,522,535,542,549,550,569,574,580,585,626,630,640,653,654,656,657,662,665,689,714,727,741,771,776,786,797,808,817,828,838,855,907,936,948,950,963,968,994,1006 +0420_00157 4,13,15,20,26,52,87,89,96,99,102,110,123,131,134,137,140,151,158,160,175,176,178,193,196,201,207,212,222,223,233,242,247,280,290,298,300,316,325,327,329,343,347,348,355,356,386,387,391,397,408,416,419,424,425,455,461,471,473,482,487,493,495,503,506,508,524,549,550,553,567,576,578,590,598,609,626,636,642,656,658,662,677,683,697,705,715,727,739,750,755,772,778,781,782,786,794,797,804,813,814,819,823,840,842,847,855,857,864,866,894,901,908,912,916,936,939,941,948,951,961,967,968,971,973,974,1001,1002,1020 +0420_00158 15,20,26,31,47,62,80,81,89,96,111,119,134,175,178,199,217,222,245,253,254,266,292,300,301,305,334,347,386,425,430,442,452,461,467,473,482,487,503,508,520,524,538,541,549,550,572,574,576,612,635,638,670,680,701,716,727,734,739,743,760,780,819,820,852,906,908,911,914,916,937,948,953,963,967,968,994,997,1006 +0420_00159 15,20,26,47,62,80,89,96,105,111,134,139,154,171,175,178,189,199,222,245,254,294,300,305,310,315,347,386,401,410,425,430,442,452,473,480,487,503,508,512,520,524,545,549,550,572,574,576,612,633,638,716,727,739,742,759,780,785,800,808,819,820,822,873,908,910,911,914,916,917,930,948,962,965,968,973,988,994,1006 +0420_00160 2,6,15,20,26,46,51,61,80,83,85,89,92,96,99,102,103,110,111,119,124,131,134,137,151,153,154,163,165,167,175,185,195,212,222,223,228,241,247,254,274,278,284,300,327,336,339,347,355,357,378,387,389,392,393,403,406,425,435,445,461,462,468,473,487,503,506,508,514,524,540,549,550,553,559,574,598,601,608,612,650,651,662,675,677,679,682,684,727,737,739,747,764,779,780,786,797,812,813,817,819,823,840,853,866,894,900,901,908,915,939,946,948,959,961,968,973,974,984,994,995,1001,1006,1019 +0420_00161 15,42,58,66,85,89,93,96,104,110,117,134,153,156,173,175,200,216,245,260,272,280,282,300,311,326,347,349,351,364,380,388,390,394,396,422,424,438,442,458,461,471,483,487,493,503,504,506,508,524,542,543,550,552,557,562,575,590,602,603,613,626,634,652,654,658,662,669,681,689,705,714,717,719,722,741,743,786,797,817,850,866,867,918,920,927,935,936,946,948,950,961,964,968,974,982,1022 +0420_00162 15,58,79,85,89,93,96,104,110,117,134,153,156,173,175,200,212,216,245,260,272,280,282,283,300,311,326,347,351,355,364,373,380,388,396,422,424,438,442,458,461,471,483,487,493,503,504,506,508,516,524,542,550,557,562,590,602,603,604,626,634,652,654,662,669,681,689,714,717,719,722,741,743,786,797,799,817,822,850,866,867,889,918,920,927,933,936,946,948,950,961,964,968,970,974,1022 +0420_00163 15,18,20,23,26,52,81,89,96,134,174,175,191,199,203,222,223,237,244,254,283,300,310,345,347,355,363,371,379,386,401,404,408,425,444,467,473,487,503,508,517,520,524,541,549,550,572,576,584,594,596,599,612,627,631,673,677,683,727,739,757,762,791,794,795,819,820,908,931,948,953,968,1006,1012 +0420_00164 20,23,26,35,58,75,96,105,115,117,134,153,182,205,212,245,251,253,254,258,269,272,278,291,300,301,346,347,405,461,474,476,487,503,506,508,522,535,542,545,549,550,555,574,580,584,585,599,611,630,640,653,654,656,662,689,714,727,739,741,771,776,786,797,808,828,838,871,886,936,948,959,963,968,994,1006 +0420_00165 1,4,12,15,26,54,62,63,67,94,96,128,134,139,153,180,183,200,228,232,245,289,322,330,332,342,359,405,439,442,444,451,461,476,487,494,495,508,513,515,519,524,536,544,550,555,559,569,576,577,584,603,608,613,616,625,626,641,660,723,731,760,783,806,830,854,855,898,935,948,968,979,994,996,1012 +0420_00166 15,42,66,89,96,106,110,117,134,175,193,245,260,272,277,278,282,349,380,382,388,390,394,419,422,423,424,438,442,461,471,483,487,503,504,506,508,524,542,543,550,552,558,575,603,613,626,634,652,654,658,662,675,681,705,714,717,722,741,786,797,850,866,867,902,917,918,920,948,950,964,968,978,982,1022 +0420_00167 15,20,26,80,89,104,111,134,175,178,199,222,230,245,260,263,266,299,300,305,316,347,360,386,398,421,430,452,467,473,477,494,503,505,508,515,524,541,545,549,550,554,556,572,574,576,595,638,656,671,706,716,727,730,767,778,780,812,819,820,852,860,885,908,911,914,916,944,948,953,960,968,994,995,1006,1021 +0420_00168 15,20,35,54,55,89,111,117,123,134,143,175,194,207,212,220,247,272,300,310,311,321,328,347,352,356,401,407,413,438,442,475,506,508,515,522,524,542,543,549,550,554,566,569,581,599,600,606,615,626,631,641,652,654,658,662,677,683,686,705,722,727,741,772,797,802,838,871,878,886,902,915,920,921,936,948,964,968,1009,1022 +0420_00169 3,4,7,15,20,26,36,52,89,96,121,134,141,145,153,160,179,194,209,218,225,229,245,260,272,277,293,300,304,339,347,379,384,386,390,395,410,421,425,427,461,473,479,487,490,491,503,508,524,544,549,550,551,572,581,585,601,603,640,656,660,662,666,673,686,717,719,727,737,739,741,785,786,797,825,828,829,834,845,850,855,860,870,877,890,911,919,948,959,963,964,968,973,974,978,994,1010,1016 diff --git a/processed_data/0420/0420_fingerprints_maccs_canonical_success.tsv b/processed_data/0420/0420_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..8db5b6dab --- /dev/null +++ b/processed_data/0420/0420_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,170 @@ +id bits.on +0420_00001 34,53,62,65,66,75,79,80,83,85,86,90,91,92,93,96,97,98,99,100,105,108,110,111,112,113,115,116,117,118,120,121,122,125,127,128,129,131,135,137,138,139,142,143,144,145,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00002 34,50,65,76,80,83,85,86,90,91,96,98,99,100,101,105,108,111,116,120,121,122,129,137,138,142,144,145,147,148,151,153,156,158,160,161,162,163,165 +0420_00003 50,66,75,76,80,82,83,85,86,91,92,96,97,98,99,100,101,105,108,109,110,111,112,116,117,120,121,122,128,129,135,137,138,139,142,144,145,147,148,149,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00004 19,26,50,53,57,66,76,80,83,85,86,90,91,96,97,98,99,100,101,105,109,111,112,120,121,122,123,127,128,129,131,135,137,138,139,142,143,144,145,147,148,151,153,156,157,158,159,161,162,163,164,165 +0420_00005 19,34,57,66,75,83,85,86,89,91,92,93,96,97,98,99,100,101,105,108,109,110,112,115,117,120,121,122,127,128,129,132,135,137,138,142,143,144,145,148,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00006 50,66,76,80,82,83,85,86,89,91,92,96,97,98,99,100,101,104,105,109,110,111,112,117,120,121,122,127,128,129,131,132,135,137,138,139,142,143,144,145,146,147,148,152,153,154,155,156,157,158,159,161,162,163,164,165 +0420_00007 16,19,22,57,66,72,75,83,85,86,89,92,93,95,96,97,98,100,101,105,109,110,111,112,113,115,116,117,120,121,122,126,127,128,129,132,135,136,137,138,140,141,142,143,144,145,146,147,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00008 30,49,65,75,79,80,83,85,86,90,91,93,96,98,100,105,108,111,112,115,116,120,121,122,125,128,129,137,142,144,145,147,148,149,150,151,153,156,158,160,161,162,163,165 +0420_00009 34,53,54,57,66,72,79,82,83,89,90,91,93,95,96,97,98,99,100,101,104,105,109,111,112,120,121,123,126,127,129,131,132,135,137,138,139,140,142,143,144,145,146,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00010 53,66,80,82,83,85,86,90,91,96,97,98,100,101,105,108,109,111,112,114,116,120,121,122,128,129,131,135,137,138,139,142,144,145,147,148,151,153,155,156,157,158,160,161,162,163,164,165 +0420_00011 26,45,50,66,76,80,83,85,86,90,91,93,96,97,98,99,100,101,105,108,111,112,116,120,121,122,123,126,128,129,131,135,137,138,139,142,144,145,146,147,148,149,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00012 30,49,65,75,79,80,83,85,86,90,91,93,96,98,100,105,108,111,112,115,116,120,121,122,125,128,129,137,142,144,145,147,148,149,150,151,153,156,158,160,161,162,163,165 +0420_00013 19,26,50,57,66,76,80,83,85,86,89,92,96,97,98,99,100,101,105,109,110,111,112,117,120,121,122,127,128,129,132,135,137,138,142,143,144,145,147,148,152,153,154,156,157,158,159,161,162,163,164,165 +0420_00014 26,45,50,66,76,80,83,85,86,90,91,93,96,97,98,99,100,101,105,108,111,112,116,120,121,122,123,126,128,129,135,137,138,142,144,145,147,148,149,151,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00015 26,30,45,49,50,66,75,76,80,83,85,86,90,91,93,96,97,98,99,100,101,105,108,111,112,115,116,120,121,122,128,129,135,137,138,142,144,145,147,148,149,151,153,154,156,158,160,161,162,163,164,165 +0420_00016 50,65,76,79,82,83,85,86,90,91,96,98,99,100,104,105,108,109,111,113,116,118,120,121,122,127,128,129,131,132,137,138,139,142,143,144,145,147,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0420_00017 34,66,83,85,86,90,91,92,96,98,99,100,101,105,110,111,112,117,120,121,122,127,128,129,135,137,138,142,143,144,145,147,148,151,153,154,156,158,161,162,163,164,165 +0420_00018 57,66,72,75,80,82,83,85,86,90,91,92,95,96,97,98,100,101,104,105,108,109,110,111,112,116,117,120,121,122,127,128,129,131,132,135,137,138,139,140,142,143,144,145,146,147,148,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00019 65,75,83,85,86,90,91,93,95,96,97,98,100,101,105,108,111,114,115,116,120,121,122,123,126,127,128,129,132,136,137,141,142,143,144,145,146,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00020 34,53,65,66,75,79,80,83,85,86,90,91,92,93,96,97,98,99,100,105,110,111,112,113,115,116,117,118,120,121,122,125,127,128,129,131,135,137,138,139,142,143,144,145,147,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00021 19,50,66,75,76,79,83,85,89,90,91,93,96,97,98,99,100,101,105,108,111,112,116,120,121,122,123,126,127,128,129,135,137,139,141,142,143,144,145,146,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00022 19,50,57,66,72,75,76,83,85,86,90,92,93,95,96,97,99,100,105,108,109,110,111,112,115,116,117,120,121,122,123,127,128,129,132,135,136,137,138,139,140,142,143,144,145,146,147,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00023 26,50,66,76,80,82,83,85,86,91,92,96,98,99,100,101,105,109,110,111,112,117,120,121,122,127,128,129,132,135,137,138,139,142,143,144,145,147,148,153,154,155,156,157,158,159,161,162,163,164,165 +0420_00024 50,66,75,76,80,82,83,85,86,91,92,96,97,98,99,100,101,105,108,109,110,111,112,116,117,120,121,122,128,129,135,137,138,139,142,144,145,147,148,149,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00025 19,66,75,79,83,85,90,91,92,93,96,97,98,101,105,108,110,111,112,114,117,120,121,122,127,128,129,131,135,137,139,142,143,144,145,148,149,150,152,155,156,157,158,159,160,161,162,163,164,165 +0420_00026 50,66,76,78,79,83,85,86,89,93,96,98,99,100,101,105,108,109,111,112,116,119,120,121,122,123,126,128,129,135,136,137,138,140,141,142,144,145,146,147,148,149,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00027 34,53,62,65,75,79,80,83,85,86,90,91,93,96,97,98,99,100,105,108,111,113,115,116,118,120,121,122,125,127,128,129,131,137,138,139,142,143,144,145,147,148,149,150,151,152,153,155,156,157,158,160,161,162,163,164,165 +0420_00028 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34,53,65,75,79,83,85,86,90,91,93,96,97,98,99,100,105,111,113,115,116,118,120,121,122,125,127,128,129,131,137,138,139,142,143,144,145,147,148,150,151,152,153,155,156,157,158,160,161,162,163,164,165 +0420_00037 19,26,50,57,66,75,76,83,85,86,89,92,93,95,96,97,98,99,100,105,109,110,111,112,113,115,116,117,120,121,122,127,128,129,132,135,136,137,138,139,140,142,143,144,145,146,147,148,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00038 19,30,38,49,50,54,66,75,76,77,82,83,85,86,89,90,91,93,95,96,99,100,101,104,105,108,109,111,112,115,116,120,121,122,123,126,127,128,129,131,132,135,137,138,139,140,141,142,143,144,145,146,147,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00039 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30,38,49,50,53,54,57,66,76,77,79,83,85,86,89,90,91,92,93,95,96,97,98,99,100,101,104,105,108,110,111,112,113,114,116,117,118,120,121,122,123,125,126,127,128,129,131,132,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00053 65,79,82,83,85,86,90,91,96,98,100,104,105,108,109,111,114,116,118,120,121,122,128,129,131,132,137,138,139,142,144,145,147,148,150,151,153,155,156,157,158,160,161,162,163,164,165 +0420_00054 65,79,83,85,86,89,90,91,93,96,97,98,100,104,105,111,113,118,120,121,122,123,126,127,128,129,131,132,137,138,139,140,142,143,144,145,146,147,148,149,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00055 30,34,49,65,75,79,82,83,85,86,90,91,93,96,98,99,100,105,109,111,112,115,116,118,120,121,122,128,129,131,137,138,139,142,144,145,147,148,151,153,155,156,157,158,160,161,162,163,164,165 +0420_00056 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45,49,50,62,65,66,76,79,80,83,85,86,90,91,96,97,98,99,100,101,105,108,111,112,116,120,121,122,125,127,128,129,131,135,137,138,139,142,143,144,145,147,148,149,150,151,152,153,156,157,158,160,161,162,163,164,165 +0420_00083 19,50,62,65,75,76,80,83,85,86,90,91,93,96,97,98,99,100,101,105,108,111,114,115,116,120,121,122,123,125,126,128,129,131,137,138,141,142,144,145,147,148,149,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00084 50,62,66,76,80,83,85,86,92,96,97,98,99,100,101,105,108,110,111,112,116,117,120,121,122,125,127,128,129,135,136,137,138,142,143,144,145,147,148,149,150,153,154,156,158,159,160,161,162,163,164,165 +0420_00085 50,65,75,76,83,85,86,90,91,93,95,96,97,98,99,100,101,105,108,111,115,116,120,121,122,123,126,127,128,129,132,136,137,141,142,143,144,145,146,148,149,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00086 19,65,80,83,85,86,90,91,96,98,100,105,111,114,116,120,121,122,128,129,137,138,142,144,145,147,148,151,153,155,156,158,160,161,162,163,165 +0420_00087 26,50,62,66,76,80,82,83,85,86,91,92,96,97,98,99,100,101,105,108,109,110,111,112,116,117,120,121,122,125,127,128,129,132,135,136,137,138,139,142,143,144,145,146,147,148,150,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00088 13,24,26,30,45,49,50,66,71,75,76,80,83,85,86,90,91,93,94,96,97,98,99,100,101,102,105,108,111,112,118,120,121,122,123,124,126,127,128,129,132,135,137,138,142,143,144,145,146,147,148,149,151,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00089 30,49,50,65,75,76,79,83,85,86,90,91,93,96,98,99,100,105,108,111,112,115,116,120,121,122,125,128,129,131,137,138,142,144,145,147,148,149,150,151,153,155,156,158,160,161,162,163,165 +0420_00090 19,26,50,57,62,66,76,80,83,85,86,89,92,96,97,98,99,100,101,105,108,109,110,111,112,116,117,120,121,122,125,127,128,129,132,135,136,137,138,142,143,144,145,146,147,148,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00091 30,49,50,65,75,76,79,83,85,86,90,91,93,96,97,98,99,100,101,105,108,111,112,115,116,120,121,122,123,128,129,137,142,144,145,148,149,151,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00092 50,57,66,72,76,80,83,85,86,89,90,91,92,93,96,97,98,99,100,105,108,110,111,112,113,116,117,120,121,122,123,126,127,128,129,135,136,137,138,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00093 19,50,66,72,75,76,79,83,85,89,93,96,97,98,99,100,101,105,108,111,112,113,116,120,121,122,123,125,126,127,128,129,135,136,137,139,140,141,142,143,144,145,146,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00094 49,50,57,65,66,76,79,80,83,85,86,89,90,91,92,93,96,97,98,99,100,101,105,108,109,110,111,112,114,116,117,120,121,122,123,125,126,128,129,135,137,138,141,142,144,145,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00095 19,66,75,79,83,85,90,91,92,93,96,97,98,101,105,108,110,111,112,114,117,120,121,122,127,128,129,131,135,137,139,142,143,144,145,148,149,150,152,155,156,157,158,159,160,161,162,163,164,165 +0420_00096 57,66,75,83,85,86,90,91,93,96,97,98,100,105,108,109,111,112,115,116,120,121,122,127,128,129,132,135,137,138,142,143,144,145,147,148,149,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00097 16,19,22,26,45,50,57,62,66,76,79,80,83,85,86,90,91,93,95,96,97,98,99,100,104,105,108,111,112,114,116,118,120,121,122,123,125,126,128,129,131,132,135,137,138,140,141,142,144,145,146,147,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00098 19,50,57,66,72,75,76,83,85,86,92,93,95,96,97,99,100,105,108,109,110,111,112,115,116,117,120,121,122,123,126,127,128,129,132,135,136,137,138,140,141,142,143,144,145,146,147,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00099 26,50,62,66,76,80,83,85,86,92,96,97,98,99,100,101,105,108,110,111,112,116,117,120,121,122,125,127,128,129,132,135,136,137,138,142,143,144,145,147,148,149,150,153,154,156,158,159,160,161,162,163,164,165 +0420_00100 19,50,65,75,76,79,83,85,86,91,92,93,96,98,99,100,104,105,108,110,111,115,116,117,120,121,122,127,128,129,132,137,139,142,143,144,145,147,148,149,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00101 19,50,65,66,76,80,83,85,86,90,91,93,96,97,98,99,100,105,108,111,112,114,120,121,122,123,126,128,129,137,138,142,144,145,147,148,149,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00102 65,72,79,83,85,86,89,90,91,93,96,97,98,100,104,105,108,111,113,120,121,122,123,126,127,128,129,131,132,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00103 50,65,76,79,83,85,90,91,93,96,97,98,99,100,101,105,108,111,116,120,121,122,123,126,128,129,137,142,144,145,148,149,151,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00104 26,45,50,66,76,78,80,83,85,86,96,98,99,100,101,105,108,111,112,114,116,118,119,120,121,122,125,128,129,135,137,138,142,144,145,147,148,149,153,155,156,158,160,161,162,163,165 +0420_00105 13,19,24,57,66,71,72,75,83,89,90,91,92,93,94,96,97,98,101,102,104,105,108,109,110,111,112,113,114,117,120,121,122,124,126,127,128,129,132,135,137,140,141,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00106 19,54,62,65,66,75,80,83,85,86,89,90,91,93,95,96,97,98,100,101,104,105,108,111,112,113,114,115,116,120,121,122,123,125,126,127,128,129,131,132,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00107 19,65,66,72,80,83,85,86,90,91,93,96,97,98,100,105,108,111,112,113,114,116,120,121,122,123,126,127,128,129,137,138,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00108 50,65,75,76,83,85,86,93,95,96,97,98,99,100,101,105,108,111,115,116,120,121,122,123,126,127,128,129,132,136,137,141,142,143,144,145,146,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00109 19,26,50,57,62,66,76,80,83,85,86,89,92,96,97,98,99,100,101,105,108,109,110,111,112,116,117,120,121,122,125,127,128,129,135,136,137,138,142,143,144,145,146,147,148,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00110 50,66,76,80,83,85,86,89,90,91,92,93,96,97,98,99,100,105,108,110,111,112,114,116,117,120,121,122,123,126,127,128,129,135,136,137,138,140,141,142,143,144,145,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00111 19,45,50,54,66,72,76,79,83,85,86,90,91,92,93,95,96,97,98,99,100,104,105,108,110,111,112,116,117,120,121,122,123,126,127,128,129,131,132,135,137,138,139,140,142,143,144,145,146,147,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00112 65,72,79,82,83,85,86,90,91,93,96,97,98,100,104,105,108,109,111,113,114,116,118,120,121,122,126,127,128,129,131,132,137,138,139,141,142,143,144,145,146,147,148,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0420_00113 54,65,79,82,83,85,86,90,91,96,98,100,104,105,108,111,114,116,118,120,121,122,125,128,129,131,137,138,142,144,145,147,148,150,151,153,155,156,158,160,161,162,163,165 +0420_00114 50,65,76,79,83,85,86,90,91,96,98,99,100,105,108,111,113,116,120,121,122,125,127,128,129,131,137,138,139,142,143,144,145,147,148,150,151,152,153,155,156,157,158,160,161,162,163,164,165 +0420_00115 34,62,65,79,82,83,85,86,90,91,96,98,99,100,104,105,109,111,118,120,121,122,128,129,131,132,137,138,139,142,144,145,147,148,150,151,153,155,156,157,158,161,162,163,164,165 +0420_00116 34,50,65,76,79,83,85,86,89,90,91,93,96,98,99,100,105,111,120,121,122,123,126,128,129,137,138,142,144,145,146,147,148,149,150,151,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00117 26,45,50,53,54,62,66,76,80,83,85,86,90,91,93,95,96,97,98,99,100,105,108,111,112,113,114,116,118,120,121,122,123,125,126,127,128,129,131,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00118 49,50,65,76,79,82,83,85,90,91,96,98,99,100,104,105,108,109,111,116,120,121,122,125,128,129,131,132,137,138,139,142,144,145,147,148,150,151,153,155,156,157,158,160,161,162,163,164,165 +0420_00119 50,57,66,76,79,80,82,83,85,89,90,91,92,93,95,96,98,99,100,101,105,108,109,110,111,112,116,117,120,121,122,123,126,128,129,131,132,135,137,138,139,140,142,144,145,146,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00120 19,26,50,57,66,76,80,83,85,86,89,92,93,96,97,98,99,100,101,105,109,110,111,112,113,117,120,121,122,126,127,128,129,132,135,137,138,142,143,144,145,146,147,148,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00121 19,65,66,80,83,85,86,90,91,93,96,97,98,100,105,108,111,112,113,114,116,120,121,122,123,126,127,128,129,137,138,141,142,143,144,145,146,147,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00122 50,65,76,79,83,85,86,89,90,91,93,96,98,99,100,105,108,111,114,116,120,121,122,123,126,128,129,137,138,141,142,144,145,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00123 19,65,66,80,83,85,86,90,91,93,96,97,98,100,105,108,111,112,114,116,120,121,122,123,126,128,129,137,138,142,144,145,147,148,149,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00124 19,38,50,62,66,75,76,77,79,83,85,86,93,96,97,98,99,100,101,105,108,111,112,113,116,118,120,121,122,123,125,126,127,128,129,135,136,137,138,140,141,142,143,144,145,146,147,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00125 34,50,53,54,57,65,72,76,79,82,83,89,90,91,93,96,98,99,100,104,105,109,111,120,121,123,126,127,128,129,131,132,137,138,139,140,142,143,144,145,146,147,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00126 50,57,65,72,76,79,83,85,86,89,90,91,93,96,97,98,99,100,105,108,111,113,116,120,121,122,123,126,127,128,129,137,138,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00127 13,23,24,30,49,66,71,75,80,83,85,86,93,94,96,97,98,100,102,105,106,108,110,111,112,117,118,120,121,122,123,124,126,127,128,129,132,135,136,137,138,140,142,143,144,145,146,147,148,149,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00128 66,75,80,83,85,86,93,96,97,98,100,105,108,111,112,116,118,120,121,122,123,126,128,129,135,137,138,142,144,145,147,148,149,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00129 50,57,66,76,79,80,83,85,89,90,91,92,93,95,96,98,99,100,101,105,108,109,110,111,112,116,117,120,121,122,123,126,128,129,132,135,136,137,138,140,141,142,144,145,146,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00130 50,57,65,66,75,76,79,83,85,86,92,93,95,96,97,98,99,100,101,105,108,109,110,111,112,116,117,120,121,122,123,125,126,128,129,135,137,138,140,141,142,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00131 50,65,76,79,83,85,86,93,95,96,98,99,100,101,105,108,111,116,120,121,122,123,126,128,129,137,138,142,144,145,147,148,149,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00132 38,65,66,77,82,83,85,90,91,96,98,100,104,105,108,109,111,112,114,116,118,120,121,122,128,129,131,132,137,138,139,142,144,145,147,148,151,153,155,156,157,158,160,161,162,163,164,165 +0420_00133 19,50,62,65,66,75,76,80,83,85,86,90,91,93,96,97,98,99,100,101,105,108,111,112,113,114,115,116,120,121,122,123,125,126,127,128,129,131,136,137,138,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00134 50,57,65,76,79,83,85,86,89,90,91,93,96,97,98,99,100,105,108,111,116,120,121,122,123,126,128,129,137,138,142,144,145,146,147,148,149,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00135 19,50,66,72,75,76,79,83,85,89,93,96,97,98,99,100,101,105,108,111,112,113,116,120,121,122,123,125,126,127,128,129,135,136,137,140,141,142,143,144,145,146,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00136 53,66,75,80,83,85,86,90,91,93,96,97,98,100,104,105,108,111,112,116,118,120,121,122,123,125,126,128,129,131,135,136,137,138,139,140,142,144,145,146,147,148,149,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00137 26,50,66,76,83,85,89,90,91,92,96,98,99,100,104,105,108,110,111,112,114,116,117,118,120,121,122,127,128,129,131,132,135,136,137,139,142,143,144,145,146,147,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00138 50,57,65,76,79,83,85,86,89,90,91,93,96,97,98,99,100,105,108,111,116,120,121,122,123,126,128,129,137,138,142,144,145,146,147,148,149,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00139 26,45,49,50,57,65,76,79,83,84,85,86,89,90,91,93,96,97,98,99,100,105,108,111,116,120,121,122,123,125,126,128,129,135,136,137,138,140,141,142,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00140 26,45,50,66,76,80,83,85,86,90,91,93,96,97,98,99,100,105,108,111,112,114,116,120,121,122,123,126,128,129,135,137,138,142,144,145,147,148,149,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00141 34,65,79,80,83,85,90,91,92,96,97,98,99,100,105,110,111,113,117,120,121,122,125,127,137,142,143,144,145,147,148,151,153,154,156,158,161,162,163,164,165 +0420_00142 50,65,76,79,83,85,86,89,90,91,93,96,98,99,100,105,108,111,116,120,121,122,123,126,128,129,136,137,138,142,144,145,146,147,148,149,150,151,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00143 34,65,79,82,83,85,86,90,91,96,98,99,100,105,109,111,118,120,121,122,128,129,131,137,138,139,142,144,145,147,148,151,153,155,156,157,158,161,162,163,164,165 +0420_00144 62,65,66,72,75,80,83,85,86,89,90,91,93,95,96,97,98,99,100,104,105,108,111,112,113,114,116,118,120,121,122,123,125,126,127,128,129,131,132,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00145 19,65,80,83,85,86,90,91,93,96,97,98,100,105,111,113,114,116,120,121,122,126,127,128,129,137,138,142,143,144,145,147,148,149,151,152,153,155,156,157,158,160,161,162,163,164,165 +0420_00146 62,65,66,75,79,80,83,85,86,93,96,97,98,100,105,108,111,112,114,116,118,120,121,122,123,125,126,128,129,135,137,138,141,142,144,145,147,148,149,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00147 66,80,83,85,86,90,91,96,98,100,104,105,111,112,118,120,121,122,128,129,135,137,138,142,144,145,147,148,151,153,156,158,161,162,163,165 +0420_00148 66,75,80,83,85,86,93,96,97,98,100,105,108,111,112,116,118,120,121,122,123,125,126,128,129,135,136,137,138,140,141,142,144,145,146,147,148,149,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00149 50,54,57,66,72,76,79,83,85,86,89,92,93,95,96,97,98,99,100,101,105,108,110,111,112,113,116,117,120,121,122,123,125,126,127,128,129,131,135,136,137,138,139,140,142,143,144,145,146,147,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00150 65,66,72,79,83,85,86,91,92,93,95,96,98,100,104,105,108,110,111,112,114,116,117,118,120,121,122,123,126,127,128,129,132,137,138,139,142,143,144,145,146,147,148,149,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00151 65,83,96,98,105,120,121,125,137,142,145,149,151,156,160,161,162,163,165 +0420_00152 65,72,79,83,85,86,89,90,91,93,96,97,98,100,105,108,111,113,120,121,122,123,125,126,127,128,129,132,136,137,138,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00153 65,79,80,83,85,90,91,92,96,97,98,99,100,105,110,111,113,117,120,121,122,125,127,137,142,143,144,145,147,148,151,153,154,156,158,161,162,163,164,165 +0420_00154 19,50,66,72,75,76,79,83,85,89,93,96,97,98,99,100,101,105,108,111,112,113,116,120,121,122,123,125,126,127,128,129,135,137,140,141,142,143,144,145,146,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00155 19,62,65,66,75,80,83,85,86,90,91,92,93,96,97,98,100,101,105,108,110,111,112,113,114,115,116,117,120,121,122,123,125,126,127,128,129,131,136,137,138,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00156 50,53,57,62,65,76,79,83,89,90,91,93,95,96,97,98,99,105,108,112,114,116,120,121,123,125,126,127,129,131,132,136,137,139,140,142,143,145,146,149,150,151,152,154,155,156,157,159,160,161,162,163,164,165 +0420_00157 26,45,50,57,66,76,80,83,85,86,90,91,92,93,95,96,97,98,99,100,105,108,109,110,111,112,113,117,118,120,121,122,123,125,126,127,128,129,131,132,135,137,138,139,140,142,143,144,145,146,147,148,149,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00158 23,57,66,75,83,85,92,93,95,96,97,99,100,101,105,106,110,111,112,117,118,120,121,122,123,126,127,128,129,132,135,136,137,140,142,143,144,145,146,147,148,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00159 23,66,75,83,85,92,93,96,97,99,100,101,105,106,108,110,111,112,117,118,120,121,122,123,126,127,128,129,135,136,137,140,141,142,143,144,145,146,147,148,149,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00160 16,19,22,26,45,50,57,66,76,79,80,83,85,86,90,91,92,93,95,96,97,98,99,100,101,105,108,110,111,112,114,116,117,118,120,121,122,123,125,126,128,129,132,135,137,138,140,141,142,144,145,146,147,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00161 26,34,50,53,54,57,65,72,76,79,82,83,85,89,90,91,92,96,97,98,99,100,105,109,110,111,117,120,121,122,123,126,127,128,129,131,132,137,138,139,140,142,143,144,145,146,147,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0420_00162 26,34,50,53,54,57,65,72,76,79,82,83,85,89,90,91,92,96,97,98,99,100,105,109,110,111,117,120,121,122,123,126,127,128,129,131,132,137,138,139,140,142,143,144,145,146,147,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0420_00163 23,66,75,80,83,85,86,93,96,97,98,100,105,106,108,110,111,112,117,118,120,121,122,123,126,128,129,135,136,137,138,140,142,144,145,146,147,148,149,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00164 50,57,62,65,76,79,83,89,93,95,96,97,98,99,105,108,112,114,116,120,121,123,125,126,127,129,132,136,137,140,141,142,143,145,146,149,150,151,152,154,155,156,157,159,160,161,162,163,164,165 +0420_00165 57,65,66,72,79,80,83,85,89,91,92,96,97,98,100,104,105,109,110,112,113,114,117,120,121,122,123,125,127,128,132,136,137,138,139,140,142,143,144,145,146,148,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00166 26,50,57,65,76,79,83,85,89,90,91,92,96,97,98,99,100,105,108,110,111,117,120,121,122,127,128,129,136,137,142,143,144,145,146,147,148,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00167 19,22,23,66,75,83,85,92,93,96,98,99,100,101,105,106,110,111,112,113,117,118,120,121,122,123,126,127,128,129,135,136,137,140,142,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00168 65,79,83,85,86,89,90,91,93,96,98,100,104,105,111,118,120,121,122,123,126,127,128,129,131,132,137,138,139,142,143,144,145,146,147,148,149,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00169 16,22,57,66,75,79,83,85,86,89,90,91,92,93,95,96,97,98,99,100,101,105,108,109,110,111,112,115,116,117,120,121,122,123,125,126,127,128,129,132,135,136,137,138,140,141,142,143,144,145,146,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 diff --git a/processed_data/0420/0420_fingerprints_maccs_isomeric_success.tsv b/processed_data/0420/0420_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..8db5b6dab --- /dev/null +++ b/processed_data/0420/0420_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,170 @@ +id bits.on +0420_00001 34,53,62,65,66,75,79,80,83,85,86,90,91,92,93,96,97,98,99,100,105,108,110,111,112,113,115,116,117,118,120,121,122,125,127,128,129,131,135,137,138,139,142,143,144,145,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00002 34,50,65,76,80,83,85,86,90,91,96,98,99,100,101,105,108,111,116,120,121,122,129,137,138,142,144,145,147,148,151,153,156,158,160,161,162,163,165 +0420_00003 50,66,75,76,80,82,83,85,86,91,92,96,97,98,99,100,101,105,108,109,110,111,112,116,117,120,121,122,128,129,135,137,138,139,142,144,145,147,148,149,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00004 19,26,50,53,57,66,76,80,83,85,86,90,91,96,97,98,99,100,101,105,109,111,112,120,121,122,123,127,128,129,131,135,137,138,139,142,143,144,145,147,148,151,153,156,157,158,159,161,162,163,164,165 +0420_00005 19,34,57,66,75,83,85,86,89,91,92,93,96,97,98,99,100,101,105,108,109,110,112,115,117,120,121,122,127,128,129,132,135,137,138,142,143,144,145,148,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00006 50,66,76,80,82,83,85,86,89,91,92,96,97,98,99,100,101,104,105,109,110,111,112,117,120,121,122,127,128,129,131,132,135,137,138,139,142,143,144,145,146,147,148,152,153,154,155,156,157,158,159,161,162,163,164,165 +0420_00007 16,19,22,57,66,72,75,83,85,86,89,92,93,95,96,97,98,100,101,105,109,110,111,112,113,115,116,117,120,121,122,126,127,128,129,132,135,136,137,138,140,141,142,143,144,145,146,147,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00008 30,49,65,75,79,80,83,85,86,90,91,93,96,98,100,105,108,111,112,115,116,120,121,122,125,128,129,137,142,144,145,147,148,149,150,151,153,156,158,160,161,162,163,165 +0420_00009 34,53,54,57,66,72,79,82,83,89,90,91,93,95,96,97,98,99,100,101,104,105,109,111,112,120,121,123,126,127,129,131,132,135,137,138,139,140,142,143,144,145,146,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00010 53,66,80,82,83,85,86,90,91,96,97,98,100,101,105,108,109,111,112,114,116,120,121,122,128,129,131,135,137,138,139,142,144,145,147,148,151,153,155,156,157,158,160,161,162,163,164,165 +0420_00011 26,45,50,66,76,80,83,85,86,90,91,93,96,97,98,99,100,101,105,108,111,112,116,120,121,122,123,126,128,129,131,135,137,138,139,142,144,145,146,147,148,149,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00012 30,49,65,75,79,80,83,85,86,90,91,93,96,98,100,105,108,111,112,115,116,120,121,122,125,128,129,137,142,144,145,147,148,149,150,151,153,156,158,160,161,162,163,165 +0420_00013 19,26,50,57,66,76,80,83,85,86,89,92,96,97,98,99,100,101,105,109,110,111,112,117,120,121,122,127,128,129,132,135,137,138,142,143,144,145,147,148,152,153,154,156,157,158,159,161,162,163,164,165 +0420_00014 26,45,50,66,76,80,83,85,86,90,91,93,96,97,98,99,100,101,105,108,111,112,116,120,121,122,123,126,128,129,135,137,138,142,144,145,147,148,149,151,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00015 26,30,45,49,50,66,75,76,80,83,85,86,90,91,93,96,97,98,99,100,101,105,108,111,112,115,116,120,121,122,128,129,135,137,138,142,144,145,147,148,149,151,153,154,156,158,160,161,162,163,164,165 +0420_00016 50,65,76,79,82,83,85,86,90,91,96,98,99,100,104,105,108,109,111,113,116,118,120,121,122,127,128,129,131,132,137,138,139,142,143,144,145,147,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0420_00017 34,66,83,85,86,90,91,92,96,98,99,100,101,105,110,111,112,117,120,121,122,127,128,129,135,137,138,142,143,144,145,147,148,151,153,154,156,158,161,162,163,164,165 +0420_00018 57,66,72,75,80,82,83,85,86,90,91,92,95,96,97,98,100,101,104,105,108,109,110,111,112,116,117,120,121,122,127,128,129,131,132,135,137,138,139,140,142,143,144,145,146,147,148,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00019 65,75,83,85,86,90,91,93,95,96,97,98,100,101,105,108,111,114,115,116,120,121,122,123,126,127,128,129,132,136,137,141,142,143,144,145,146,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00020 34,53,65,66,75,79,80,83,85,86,90,91,92,93,96,97,98,99,100,105,110,111,112,113,115,116,117,118,120,121,122,125,127,128,129,131,135,137,138,139,142,143,144,145,147,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00021 19,50,66,75,76,79,83,85,89,90,91,93,96,97,98,99,100,101,105,108,111,112,116,120,121,122,123,126,127,128,129,135,137,139,141,142,143,144,145,146,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00022 19,50,57,66,72,75,76,83,85,86,90,92,93,95,96,97,99,100,105,108,109,110,111,112,115,116,117,120,121,122,123,127,128,129,132,135,136,137,138,139,140,142,143,144,145,146,147,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00023 26,50,66,76,80,82,83,85,86,91,92,96,98,99,100,101,105,109,110,111,112,117,120,121,122,127,128,129,132,135,137,138,139,142,143,144,145,147,148,153,154,155,156,157,158,159,161,162,163,164,165 +0420_00024 50,66,75,76,80,82,83,85,86,91,92,96,97,98,99,100,101,105,108,109,110,111,112,116,117,120,121,122,128,129,135,137,138,139,142,144,145,147,148,149,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00025 19,66,75,79,83,85,90,91,92,93,96,97,98,101,105,108,110,111,112,114,117,120,121,122,127,128,129,131,135,137,139,142,143,144,145,148,149,150,152,155,156,157,158,159,160,161,162,163,164,165 +0420_00026 50,66,76,78,79,83,85,86,89,93,96,98,99,100,101,105,108,109,111,112,116,119,120,121,122,123,126,128,129,135,136,137,138,140,141,142,144,145,146,147,148,149,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00027 34,53,62,65,75,79,80,83,85,86,90,91,93,96,97,98,99,100,105,108,111,113,115,116,118,120,121,122,125,127,128,129,131,137,138,139,142,143,144,145,147,148,149,150,151,152,153,155,156,157,158,160,161,162,163,164,165 +0420_00028 50,62,65,75,76,82,83,84,85,86,90,91,93,96,97,98,99,100,101,104,105,108,111,115,116,120,121,122,123,125,126,128,129,131,137,138,141,142,144,145,147,148,149,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00029 19,26,50,57,66,72,76,80,83,85,86,89,92,93,96,97,98,99,100,101,105,109,110,111,112,113,117,120,121,122,126,127,128,129,132,135,137,138,140,142,143,144,145,146,147,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00030 50,65,66,76,79,82,83,85,89,90,91,93,96,97,98,99,100,101,105,108,109,111,112,116,120,121,122,123,126,128,129,131,137,138,139,142,144,145,146,148,149,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00031 65,66,72,79,83,85,86,91,92,93,95,96,98,99,100,104,105,108,110,111,112,114,116,117,120,121,122,123,126,127,128,129,132,137,138,139,142,143,144,145,146,147,148,149,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00032 19,26,50,57,66,72,75,76,83,85,86,89,92,93,96,97,98,99,100,105,109,110,111,112,113,115,116,117,120,121,122,126,127,128,129,132,135,136,137,138,140,141,142,143,144,145,146,147,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00033 50,57,65,76,79,83,85,89,93,96,97,98,99,100,105,108,111,116,120,121,122,123,126,129,137,142,144,145,146,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00034 34,53,62,65,75,79,80,83,85,86,90,91,93,96,97,98,99,100,105,108,111,113,115,116,118,120,121,122,125,127,128,129,131,137,138,139,142,143,144,145,147,148,149,150,151,152,153,155,156,157,158,160,161,162,163,164,165 +0420_00035 19,26,50,57,66,76,80,83,85,86,89,90,91,92,96,97,98,99,100,101,104,105,109,110,111,112,117,120,121,122,127,128,129,132,135,137,138,139,142,143,144,145,146,147,148,152,153,154,156,157,158,159,161,162,163,164,165 +0420_00036 34,53,65,75,79,83,85,86,90,91,93,96,97,98,99,100,105,111,113,115,116,118,120,121,122,125,127,128,129,131,137,138,139,142,143,144,145,147,148,150,151,152,153,155,156,157,158,160,161,162,163,164,165 +0420_00037 19,26,50,57,66,75,76,83,85,86,89,92,93,95,96,97,98,99,100,105,109,110,111,112,113,115,116,117,120,121,122,127,128,129,132,135,136,137,138,139,140,142,143,144,145,146,147,148,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00038 19,30,38,49,50,54,66,75,76,77,82,83,85,86,89,90,91,93,95,96,99,100,101,104,105,108,109,111,112,115,116,120,121,122,123,126,127,128,129,131,132,135,137,138,139,140,141,142,143,144,145,146,147,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00039 13,24,30,38,49,50,53,54,57,66,71,75,76,77,79,83,85,86,89,90,91,92,93,94,95,96,97,98,99,100,101,102,104,105,108,110,111,112,113,114,116,117,118,120,121,122,123,124,125,126,127,128,129,131,132,135,137,138,139,140,141,142,143,144,145,146,147,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00040 50,65,76,82,83,90,91,93,95,96,97,98,99,100,101,104,105,108,111,116,120,121,123,126,127,128,129,131,132,136,137,142,143,144,145,146,149,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00041 66,80,83,85,86,90,91,93,96,97,98,99,100,101,105,108,111,112,116,120,121,122,123,126,128,129,135,137,138,142,144,145,147,148,149,151,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00042 50,66,76,78,79,83,85,86,89,93,96,98,99,100,101,105,108,109,111,112,116,119,120,121,122,123,126,128,129,135,136,137,138,140,141,142,144,145,146,147,148,149,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00043 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65,72,79,83,85,86,89,90,91,93,96,97,98,100,104,105,108,111,113,120,121,122,123,126,127,128,129,131,132,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00103 50,65,76,79,83,85,90,91,93,96,97,98,99,100,101,105,108,111,116,120,121,122,123,126,128,129,137,142,144,145,148,149,151,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00104 26,45,50,66,76,78,80,83,85,86,96,98,99,100,101,105,108,111,112,114,116,118,119,120,121,122,125,128,129,135,137,138,142,144,145,147,148,149,153,155,156,158,160,161,162,163,165 +0420_00105 13,19,24,57,66,71,72,75,83,89,90,91,92,93,94,96,97,98,101,102,104,105,108,109,110,111,112,113,114,117,120,121,122,124,126,127,128,129,132,135,137,140,141,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00106 19,54,62,65,66,75,80,83,85,86,89,90,91,93,95,96,97,98,100,101,104,105,108,111,112,113,114,115,116,120,121,122,123,125,126,127,128,129,131,132,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00107 19,65,66,72,80,83,85,86,90,91,93,96,97,98,100,105,108,111,112,113,114,116,120,121,122,123,126,127,128,129,137,138,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00108 50,65,75,76,83,85,86,93,95,96,97,98,99,100,101,105,108,111,115,116,120,121,122,123,126,127,128,129,132,136,137,141,142,143,144,145,146,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00109 19,26,50,57,62,66,76,80,83,85,86,89,92,96,97,98,99,100,101,105,108,109,110,111,112,116,117,120,121,122,125,127,128,129,135,136,137,138,142,143,144,145,146,147,148,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00110 50,66,76,80,83,85,86,89,90,91,92,93,96,97,98,99,100,105,108,110,111,112,114,116,117,120,121,122,123,126,127,128,129,135,136,137,138,140,141,142,143,144,145,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00111 19,45,50,54,66,72,76,79,83,85,86,90,91,92,93,95,96,97,98,99,100,104,105,108,110,111,112,116,117,120,121,122,123,126,127,128,129,131,132,135,137,138,139,140,142,143,144,145,146,147,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00112 65,72,79,82,83,85,86,90,91,93,96,97,98,100,104,105,108,109,111,113,114,116,118,120,121,122,126,127,128,129,131,132,137,138,139,141,142,143,144,145,146,147,148,149,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0420_00113 54,65,79,82,83,85,86,90,91,96,98,100,104,105,108,111,114,116,118,120,121,122,125,128,129,131,137,138,142,144,145,147,148,150,151,153,155,156,158,160,161,162,163,165 +0420_00114 50,65,76,79,83,85,86,90,91,96,98,99,100,105,108,111,113,116,120,121,122,125,127,128,129,131,137,138,139,142,143,144,145,147,148,150,151,152,153,155,156,157,158,160,161,162,163,164,165 +0420_00115 34,62,65,79,82,83,85,86,90,91,96,98,99,100,104,105,109,111,118,120,121,122,128,129,131,132,137,138,139,142,144,145,147,148,150,151,153,155,156,157,158,161,162,163,164,165 +0420_00116 34,50,65,76,79,83,85,86,89,90,91,93,96,98,99,100,105,111,120,121,122,123,126,128,129,137,138,142,144,145,146,147,148,149,150,151,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00117 26,45,50,53,54,62,66,76,80,83,85,86,90,91,93,95,96,97,98,99,100,105,108,111,112,113,114,116,118,120,121,122,123,125,126,127,128,129,131,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00118 49,50,65,76,79,82,83,85,90,91,96,98,99,100,104,105,108,109,111,116,120,121,122,125,128,129,131,132,137,138,139,142,144,145,147,148,150,151,153,155,156,157,158,160,161,162,163,164,165 +0420_00119 50,57,66,76,79,80,82,83,85,89,90,91,92,93,95,96,98,99,100,101,105,108,109,110,111,112,116,117,120,121,122,123,126,128,129,131,132,135,137,138,139,140,142,144,145,146,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00120 19,26,50,57,66,76,80,83,85,86,89,92,93,96,97,98,99,100,101,105,109,110,111,112,113,117,120,121,122,126,127,128,129,132,135,137,138,142,143,144,145,146,147,148,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00121 19,65,66,80,83,85,86,90,91,93,96,97,98,100,105,108,111,112,113,114,116,120,121,122,123,126,127,128,129,137,138,141,142,143,144,145,146,147,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00122 50,65,76,79,83,85,86,89,90,91,93,96,98,99,100,105,108,111,114,116,120,121,122,123,126,128,129,137,138,141,142,144,145,146,147,148,149,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00123 19,65,66,80,83,85,86,90,91,93,96,97,98,100,105,108,111,112,114,116,120,121,122,123,126,128,129,137,138,142,144,145,147,148,149,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00124 19,38,50,62,66,75,76,77,79,83,85,86,93,96,97,98,99,100,101,105,108,111,112,113,116,118,120,121,122,123,125,126,127,128,129,135,136,137,138,140,141,142,143,144,145,146,147,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00125 34,50,53,54,57,65,72,76,79,82,83,89,90,91,93,96,98,99,100,104,105,109,111,120,121,123,126,127,128,129,131,132,137,138,139,140,142,143,144,145,146,147,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00126 50,57,65,72,76,79,83,85,86,89,90,91,93,96,97,98,99,100,105,108,111,113,116,120,121,122,123,126,127,128,129,137,138,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00127 13,23,24,30,49,66,71,75,80,83,85,86,93,94,96,97,98,100,102,105,106,108,110,111,112,117,118,120,121,122,123,124,126,127,128,129,132,135,136,137,138,140,142,143,144,145,146,147,148,149,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00128 66,75,80,83,85,86,93,96,97,98,100,105,108,111,112,116,118,120,121,122,123,126,128,129,135,137,138,142,144,145,147,148,149,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00129 50,57,66,76,79,80,83,85,89,90,91,92,93,95,96,98,99,100,101,105,108,109,110,111,112,116,117,120,121,122,123,126,128,129,132,135,136,137,138,140,141,142,144,145,146,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00130 50,57,65,66,75,76,79,83,85,86,92,93,95,96,97,98,99,100,101,105,108,109,110,111,112,116,117,120,121,122,123,125,126,128,129,135,137,138,140,141,142,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00131 50,65,76,79,83,85,86,93,95,96,98,99,100,101,105,108,111,116,120,121,122,123,126,128,129,137,138,142,144,145,147,148,149,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00132 38,65,66,77,82,83,85,90,91,96,98,100,104,105,108,109,111,112,114,116,118,120,121,122,128,129,131,132,137,138,139,142,144,145,147,148,151,153,155,156,157,158,160,161,162,163,164,165 +0420_00133 19,50,62,65,66,75,76,80,83,85,86,90,91,93,96,97,98,99,100,101,105,108,111,112,113,114,115,116,120,121,122,123,125,126,127,128,129,131,136,137,138,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00134 50,57,65,76,79,83,85,86,89,90,91,93,96,97,98,99,100,105,108,111,116,120,121,122,123,126,128,129,137,138,142,144,145,146,147,148,149,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00135 19,50,66,72,75,76,79,83,85,89,93,96,97,98,99,100,101,105,108,111,112,113,116,120,121,122,123,125,126,127,128,129,135,136,137,140,141,142,143,144,145,146,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00136 53,66,75,80,83,85,86,90,91,93,96,97,98,100,104,105,108,111,112,116,118,120,121,122,123,125,126,128,129,131,135,136,137,138,139,140,142,144,145,146,147,148,149,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00137 26,50,66,76,83,85,89,90,91,92,96,98,99,100,104,105,108,110,111,112,114,116,117,118,120,121,122,127,128,129,131,132,135,136,137,139,142,143,144,145,146,147,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00138 50,57,65,76,79,83,85,86,89,90,91,93,96,97,98,99,100,105,108,111,116,120,121,122,123,126,128,129,137,138,142,144,145,146,147,148,149,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00139 26,45,49,50,57,65,76,79,83,84,85,86,89,90,91,93,96,97,98,99,100,105,108,111,116,120,121,122,123,125,126,128,129,135,136,137,138,140,141,142,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00140 26,45,50,66,76,80,83,85,86,90,91,93,96,97,98,99,100,105,108,111,112,114,116,120,121,122,123,126,128,129,135,137,138,142,144,145,147,148,149,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00141 34,65,79,80,83,85,90,91,92,96,97,98,99,100,105,110,111,113,117,120,121,122,125,127,137,142,143,144,145,147,148,151,153,154,156,158,161,162,163,164,165 +0420_00142 50,65,76,79,83,85,86,89,90,91,93,96,98,99,100,105,108,111,116,120,121,122,123,126,128,129,136,137,138,142,144,145,146,147,148,149,150,151,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00143 34,65,79,82,83,85,86,90,91,96,98,99,100,105,109,111,118,120,121,122,128,129,131,137,138,139,142,144,145,147,148,151,153,155,156,157,158,161,162,163,164,165 +0420_00144 62,65,66,72,75,80,83,85,86,89,90,91,93,95,96,97,98,99,100,104,105,108,111,112,113,114,116,118,120,121,122,123,125,126,127,128,129,131,132,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00145 19,65,80,83,85,86,90,91,93,96,97,98,100,105,111,113,114,116,120,121,122,126,127,128,129,137,138,142,143,144,145,147,148,149,151,152,153,155,156,157,158,160,161,162,163,164,165 +0420_00146 62,65,66,75,79,80,83,85,86,93,96,97,98,100,105,108,111,112,114,116,118,120,121,122,123,125,126,128,129,135,137,138,141,142,144,145,147,148,149,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00147 66,80,83,85,86,90,91,96,98,100,104,105,111,112,118,120,121,122,128,129,135,137,138,142,144,145,147,148,151,153,156,158,161,162,163,165 +0420_00148 66,75,80,83,85,86,93,96,97,98,100,105,108,111,112,116,118,120,121,122,123,125,126,128,129,135,136,137,138,140,141,142,144,145,146,147,148,149,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00149 50,54,57,66,72,76,79,83,85,86,89,92,93,95,96,97,98,99,100,101,105,108,110,111,112,113,116,117,120,121,122,123,125,126,127,128,129,131,135,136,137,138,139,140,142,143,144,145,146,147,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00150 65,66,72,79,83,85,86,91,92,93,95,96,98,100,104,105,108,110,111,112,114,116,117,118,120,121,122,123,126,127,128,129,132,137,138,139,142,143,144,145,146,147,148,149,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00151 65,83,96,98,105,120,121,125,137,142,145,149,151,156,160,161,162,163,165 +0420_00152 65,72,79,83,85,86,89,90,91,93,96,97,98,100,105,108,111,113,120,121,122,123,125,126,127,128,129,132,136,137,138,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00153 65,79,80,83,85,90,91,92,96,97,98,99,100,105,110,111,113,117,120,121,122,125,127,137,142,143,144,145,147,148,151,153,154,156,158,161,162,163,164,165 +0420_00154 19,50,66,72,75,76,79,83,85,89,93,96,97,98,99,100,101,105,108,111,112,113,116,120,121,122,123,125,126,127,128,129,135,137,140,141,142,143,144,145,146,148,149,150,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00155 19,62,65,66,75,80,83,85,86,90,91,92,93,96,97,98,100,101,105,108,110,111,112,113,114,115,116,117,120,121,122,123,125,126,127,128,129,131,136,137,138,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00156 50,53,57,62,65,76,79,83,89,90,91,93,95,96,97,98,99,105,108,112,114,116,120,121,123,125,126,127,129,131,132,136,137,139,140,142,143,145,146,149,150,151,152,154,155,156,157,159,160,161,162,163,164,165 +0420_00157 26,45,50,57,66,76,80,83,85,86,90,91,92,93,95,96,97,98,99,100,105,108,109,110,111,112,113,117,118,120,121,122,123,125,126,127,128,129,131,132,135,137,138,139,140,142,143,144,145,146,147,148,149,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00158 23,57,66,75,83,85,92,93,95,96,97,99,100,101,105,106,110,111,112,117,118,120,121,122,123,126,127,128,129,132,135,136,137,140,142,143,144,145,146,147,148,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00159 23,66,75,83,85,92,93,96,97,99,100,101,105,106,108,110,111,112,117,118,120,121,122,123,126,127,128,129,135,136,137,140,141,142,143,144,145,146,147,148,149,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00160 16,19,22,26,45,50,57,66,76,79,80,83,85,86,90,91,92,93,95,96,97,98,99,100,101,105,108,110,111,112,114,116,117,118,120,121,122,123,125,126,128,129,132,135,137,138,140,141,142,144,145,146,147,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00161 26,34,50,53,54,57,65,72,76,79,82,83,85,89,90,91,92,96,97,98,99,100,105,109,110,111,117,120,121,122,123,126,127,128,129,131,132,137,138,139,140,142,143,144,145,146,147,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0420_00162 26,34,50,53,54,57,65,72,76,79,82,83,85,89,90,91,92,96,97,98,99,100,105,109,110,111,117,120,121,122,123,126,127,128,129,131,132,137,138,139,140,142,143,144,145,146,147,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0420_00163 23,66,75,80,83,85,86,93,96,97,98,100,105,106,108,110,111,112,117,118,120,121,122,123,126,128,129,135,136,137,138,140,142,144,145,146,147,148,149,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00164 50,57,62,65,76,79,83,89,93,95,96,97,98,99,105,108,112,114,116,120,121,123,125,126,127,129,132,136,137,140,141,142,143,145,146,149,150,151,152,154,155,156,157,159,160,161,162,163,164,165 +0420_00165 57,65,66,72,79,80,83,85,89,91,92,96,97,98,100,104,105,109,110,112,113,114,117,120,121,122,123,125,127,128,132,136,137,138,139,140,142,143,144,145,146,148,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0420_00166 26,50,57,65,76,79,83,85,89,90,91,92,96,97,98,99,100,105,108,110,111,117,120,121,122,127,128,129,136,137,142,143,144,145,146,147,148,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00167 19,22,23,66,75,83,85,92,93,96,98,99,100,101,105,106,110,111,112,113,117,118,120,121,122,123,126,127,128,129,135,136,137,140,142,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00168 65,79,83,85,86,89,90,91,93,96,98,100,104,105,111,118,120,121,122,123,126,127,128,129,131,132,137,138,139,142,143,144,145,146,147,148,149,150,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0420_00169 16,22,57,66,75,79,83,85,86,89,90,91,92,93,95,96,97,98,99,100,101,105,108,109,110,111,112,115,116,117,120,121,122,123,125,126,127,128,129,132,135,136,137,138,140,141,142,143,144,145,146,148,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 diff --git a/processed_data/0420/0420_fingerprints_pubchem_canonical_success.tsv b/processed_data/0420/0420_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..3b0d52f97 --- /dev/null +++ b/processed_data/0420/0420_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,170 @@ +id bits.on +0420_00001 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10,11,12,13,15,16,19,20,144,146,147,179,180,181,182,184,185,186,192,193,200,256,257,258,284,285,286,287,300,333,334,336,339,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,375,377,378,385,386,387,388,391,392,393,394,397,400,401,404,406,417,419,421,431,432,435,437,438,440,442,443,444,447,449,450,452,454,465,471,473,477,483,491,496,499,503,507,517,521,524,525,528,531,536,539,540,541,546,547,550,553,554,556,557,565,570,571,577,578,579,580,582,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,638,641,643,644,646,647,657,658,661,665,666,669,673,678,679,680,681,684,685,689,690,692,693,694,695,696,697,698,699,703,704,705,706,708,709,710,711,713,759,822 +0420_00167 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10,11,12,13,15,16,19,20,144,146,147,179,180,181,182,184,185,186,187,193,200,256,257,258,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,375,377,378,381,385,386,387,388,391,392,393,394,397,400,401,404,406,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,541,546,547,550,553,556,557,565,570,571,572,577,578,579,580,582,583,585,586,593,596,600,601,604,608,609,612,614,618,619,629,634,635,638,640,641,643,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,717,735,759,778,780,798,799,819,820,822 +0420_00169 10,11,12,13,15,16,19,20,21,116,119,144,147,149,150,151,179,180,181,182,186,187,193,194,200,256,258,284,285,286,287,300,333,334,335,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,377,378,381,385,391,392,393,394,406,417,421,431,435,438,441,442,444,447,450,453,465,471,491,496,503,517,521,525,536,541,546,547,550,553,554,557,560,565,567,570,571,574,579,580,582,583,585,586,593,595,596,600,601,604,608,609,612,613,614,615,616,619,620,629,634,635,638,639,640,641,642,643,644,656,657,658,660,661,665,666,667,669,672,673,678,679,680,681,682,683,684,685,686,687,689,690,691,692,693,694,695,696,697,698,699,700,701,702,703,704,705,706,708,709,710,711,712,713,759,778,780,798,799,801,819,820,822,827,834 diff --git a/processed_data/0420/0420_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0420/0420_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..3b0d52f97 --- /dev/null +++ b/processed_data/0420/0420_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,170 @@ +id bits.on +0420_00001 10,11,12,13,14,15,16,17,19,20,144,146,147,149,150,151,153,154,158,160,161,165,179,180,181,182,184,185,186,187,193,200,256,257,258,260,284,285,286,287,300,309,333,334,335,336,339,341,342,345,346,352,353,356,357,358,359,366,371,372,375,377,378,382,383,385,386,387,388,391,392,393,394,397,400,401,404,407,417,419,421,431,432,435,438,440,442,443,444,447,450,452,454,465,471,473,483,491,496,499,503,507,517,521,524,525,528,531,536,539,540,541,542,543,546,547,549,550,553,556,557,565,570,571,574,575,577,578,579,580,581,583,585,586,591,593,594,596,598,600,601,604,607,608,609,612,614,618,619,620,629,634,635,638,639,641,642,644,646,652,653,656,657,658,661,665,666,668,669,678,679,680,681,684,685,686,689,690,692,693,697,698,699,700,703,704,705,709,710,711,712,713,715,735,743,757,759,778,798,806,820,822 +0420_00002 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10,11,12,13,14,15,16,17,19,20,21,116,119,144,146,147,149,150,151,153,154,156,157,158,161,165,172,179,180,181,182,183,186,187,188,189,193,194,200,207,214,216,217,256,258,284,285,286,287,300,333,334,335,336,337,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,377,378,381,385,391,392,393,394,406,417,421,431,435,438,441,442,444,447,450,453,465,471,491,496,503,517,521,525,536,541,546,547,550,553,554,557,565,567,570,571,574,579,580,583,585,586,593,594,595,596,600,601,604,608,609,612,613,614,615,616,619,620,629,634,635,638,639,641,642,644,656,657,658,660,661,665,666,667,669,672,674,678,679,680,681,683,684,685,686,689,690,691,692,693,696,697,698,699,700,701,702,703,704,705,708,709,710,711,712,713,759,778,780,798,806,813,820,822 +0420_00161 10,11,12,13,15,16,19,20,21,22,144,146,147,179,180,181,182,184,185,186,189,192,193,200,207,256,257,258,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,348,352,353,356,357,358,359,366,367,368,371,372,377,378,381,385,386,387,388,391,392,393,394,397,400,401,404,406,407,417,419,421,431,432,435,438,440,442,443,444,447,450,452,454,465,471,473,477,483,491,496,499,503,507,517,521,524,525,528,531,536,539,540,541,546,547,550,553,554,556,557,564,565,568,570,571,572,577,578,579,580,583,585,586,593,596,600,601,604,608,609,611,612,614,615,618,619,629,634,635,638,640,641,642,644,646,647,657,658,661,662,663,664,665,666,669,673,678,679,680,681,682,684,685,689,690,691,692,693,694,696,697,698,699,701,702,703,704,705,708,709,710,711,713,759,822 +0420_00162 10,11,12,13,15,16,19,20,21,22,144,146,147,179,180,181,182,184,185,186,189,192,193,200,207,256,257,258,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,348,352,353,356,357,358,359,366,367,368,371,372,377,378,381,385,386,387,388,391,392,393,394,397,400,401,404,406,407,417,419,421,431,432,435,438,440,442,443,444,447,450,452,454,465,471,473,477,483,491,496,499,503,507,517,521,524,525,528,531,536,539,540,541,546,547,550,553,554,556,557,564,565,568,570,571,572,577,578,579,580,583,585,586,593,596,600,601,604,608,609,611,612,614,615,618,619,629,634,635,638,640,641,642,644,646,647,657,658,661,662,663,664,665,666,669,673,678,679,680,681,682,684,685,689,690,691,692,693,694,696,697,698,699,701,702,703,704,705,708,709,710,711,713,759,822 +0420_00163 10,11,12,13,15,16,19,20,21,144,146,147,149,150,151,179,180,181,182,186,187,193,194,200,256,284,285,286,287,333,334,335,336,337,339,341,345,346,352,353,356,357,366,367,371,372,375,377,378,381,385,391,392,406,417,421,431,435,438,441,442,444,447,450,452,453,465,471,491,496,503,517,521,525,536,541,546,547,550,553,557,565,571,579,580,581,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,638,639,641,646,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,712,713,759,777,780,798,801,813,819,822 +0420_00164 10,11,12,13,15,16,19,20,21,144,146,147,150,151,179,180,181,182,186,256,257,258,259,260,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,486,491,492,496,500,503,507,517,521,522,524,525,528,531,536,539,540,541,546,547,548,549,550,553,554,556,557,564,565,567,570,571,574,575,577,578,579,580,583,585,586,593,595,596,600,601,604,605,608,609,611,612,614,615,616,619,620,629,634,635,638,639,641,642,644,656,657,658,660,661,662,665,666,667,669,672,678,679,680,681,682,684,685,687,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,759,822 +0420_00165 10,11,12,13,15,16,19,20,21,144,149,150,179,180,181,182,185,186,188,189,193,200,256,257,258,259,260,284,285,286,287,309,333,334,338,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,375,377,378,381,382,385,386,387,388,391,392,397,398,404,406,407,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,463,465,471,473,483,491,494,496,503,507,517,521,522,524,525,531,536,538,539,540,541,546,547,549,550,553,554,556,557,565,568,570,571,574,575,577,578,579,580,582,583,585,586,593,594,595,596,598,600,601,604,605,608,609,612,614,615,618,619,620,624,629,634,635,638,639,641,642,643,646,647,656,657,658,661,663,664,665,666,667,668,669,672,678,679,680,681,682,683,684,685,687,689,690,692,693,694,695,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0420_00166 10,11,12,13,15,16,19,20,144,146,147,179,180,181,182,184,185,186,192,193,200,256,257,258,284,285,286,287,300,333,334,336,339,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,375,377,378,385,386,387,388,391,392,393,394,397,400,401,404,406,417,419,421,431,432,435,437,438,440,442,443,444,447,449,450,452,454,465,471,473,477,483,491,496,499,503,507,517,521,524,525,528,531,536,539,540,541,546,547,550,553,554,556,557,565,570,571,577,578,579,580,582,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,638,641,643,644,646,647,657,658,661,665,666,669,673,678,679,680,681,684,685,689,690,692,693,694,695,696,697,698,699,703,704,705,706,708,709,710,711,713,759,822 +0420_00167 10,11,12,13,15,16,19,20,21,116,117,144,149,150,151,156,157,179,180,186,187,214,216,217,256,284,285,286,287,333,334,335,336,337,341,342,345,346,352,353,356,357,366,367,371,372,375,377,378,381,382,383,385,391,392,406,417,421,431,435,438,440,442,444,447,450,452,453,465,471,477,491,496,499,503,517,521,525,541,542,543,546,547,549,550,553,554,557,565,566,571,574,575,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,619,620,627,629,634,635,638,641,642,646,647,652,656,657,658,661,665,666,667,669,672,673,678,679,680,681,683,684,689,690,692,697,698,699,700,703,704,709,710,711,712,713,722,736,759,777,780,785,792,798,799,801,822 +0420_00168 10,11,12,13,15,16,19,20,144,146,147,179,180,181,182,184,185,186,187,193,200,256,257,258,284,285,286,287,300,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,375,377,378,381,385,386,387,388,391,392,393,394,397,400,401,404,406,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,541,546,547,550,553,556,557,565,570,571,572,577,578,579,580,582,583,585,586,593,596,600,601,604,608,609,612,614,618,619,629,634,635,638,640,641,643,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,717,735,759,778,780,798,799,819,820,822 +0420_00169 10,11,12,13,15,16,19,20,21,116,119,144,147,149,150,151,179,180,181,182,186,187,193,194,200,256,258,284,285,286,287,300,333,334,335,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,377,378,381,385,391,392,393,394,406,417,421,431,435,438,441,442,444,447,450,453,465,471,491,496,503,517,521,525,536,541,546,547,550,553,554,557,560,565,567,570,571,574,579,580,582,583,585,586,593,595,596,600,601,604,608,609,612,613,614,615,616,619,620,629,634,635,638,639,640,641,642,643,644,656,657,658,660,661,665,666,667,669,672,673,678,679,680,681,682,683,684,685,686,687,689,690,691,692,693,694,695,696,697,698,699,700,701,702,703,704,705,706,708,709,710,711,712,713,759,778,780,798,799,801,819,820,822,827,834 diff --git a/processed_data/0420/0420_gradient.tsv b/processed_data/0420/0420_gradient.tsv new file mode 100644 index 000000000..ba53af6b3 --- /dev/null +++ b/processed_data/0420/0420_gradient.tsv @@ -0,0 +1,3 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.25 95 5 +30 0.25 0 100 diff --git a/processed_data/0420/0420_info.tsv b/processed_data/0420/0420_info.tsv new file mode 100644 index 000000000..4c5792f27 --- /dev/null +++ b/processed_data/0420/0420_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0420 10.1038/s41597-019-0028-3 Submitted by Fangyuan Sun Fox Ramos, A.E., Le Pogam, P., Fox Alcover, C. et al ROASMI_60 diff --git a/processed_data/0420/0420_metadata.tsv b/processed_data/0420/0420_metadata.tsv new file mode 100644 index 000000000..28a937d38 --- /dev/null +++ b/processed_data/0420/0420_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D +0420 Waters SunFire C18 L1 150 2.1 3.5 25 0.25 1.323 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95 5 0 0 0 100 0 0 diff --git a/processed_data/0420/0420_report_canonical.pdf b/processed_data/0420/0420_report_canonical.pdf new file mode 100644 index 000000000..985e5e194 Binary files /dev/null and b/processed_data/0420/0420_report_canonical.pdf differ diff --git a/processed_data/0420/0420_report_isomeric.pdf b/processed_data/0420/0420_report_isomeric.pdf new file mode 100644 index 000000000..9d61a7344 Binary files /dev/null and b/processed_data/0420/0420_report_isomeric.pdf differ diff --git a/processed_data/0420/0420_rtdata_canonical_success.tsv b/processed_data/0420/0420_rtdata_canonical_success.tsv new file mode 100644 index 000000000..058b1df7d --- /dev/null +++ b/processed_data/0420/0420_rtdata_canonical_success.tsv @@ -0,0 +1,170 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0420_00001 C35H43N5O2 8.71 CN1CCCC1C2=C(C=CC3=C2NC(=O)C34CCN5C4CC(C(C5)C=C)CC6C7=C(CCN6C)C8=CC=CC=C8N7)O InChI=1S/C35H43N5O2/c1-4-21-20-40-17-14-35(25-11-12-29(41)31(33(25)37-34(35)42)27-10-7-15-38(27)2)30(40)19-22(21)18-28-32-24(13-16-39(28)3)23-8-5-6-9-26(23)36-32/h4-6,8-9,11-12,21-22,27-28,30,36,41H,1,7,10,13-20H2,2-3H3,(H,37,42) AMTATQQZOONDAP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00002 C18H20N2 9.26 CC=C1CN2CCC1C(=C)C3=C(C2)C4=CC=CC=C4N3 InChI=1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3 LCVACABZTLIWCE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Vallesaman alkaloids (CHEMONTID:0003431) NA (NA) NA (NA) NA (NA) +0420_00003 C21H26N2O2 9.59 CC=C1CN2CCC34C2CC1C(C3N(C5=CC=CC=C45)C(=O)C)CO InChI=1S/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3 IJTKEUDLEABZCZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00004 C19H22N2O2 9.62 C1CN2CC3=CCOC(C4C3CC2C15C4NC6=CC=CC=C56)O InChI=1S/C19H22N2O2/c22-18-16-12-9-15-19(6-7-21(15)10-11(12)5-8-23-18)13-3-1-2-4-14(13)20-17(16)19/h1-5,12,15-18,20,22H,6-10H2 UFUDXCDPABDFHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00005 C20H22N2O2 9.75 CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23) NFYYATWFXNPTRM-UHFFFAOYSA-N +0420_00006 C21H24N2O3 10.05 C1CN2CC(=CCO)C3CC2C14C5C3C(CC(=O)N5C6=CC=CC=C46)O InChI=1S/C21H24N2O3/c24-8-5-12-11-22-7-6-21-14-3-1-2-4-15(14)23-18(26)10-16(25)19(20(21)23)13(12)9-17(21)22/h1-5,13,16-17,19-20,24-25H,6-11H2 UBCAPJGELHAUQV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00007 C24H28N2O6 10.05 CN1CCC23C4C5C(CC2=O)C6(C1)C(O6)COC5CC(=O)N4C7=CC(=C(C=C37)OC)OC InChI=1S/C24H28N2O6/c1-25-5-4-23-12-6-15(29-2)16(30-3)8-14(12)26-20(28)9-17-21(22(23)26)13(7-18(23)27)24(11-25)19(32-24)10-31-17/h6,8,13,17,19,21-22H,4-5,7,9-11H2,1-3H3 RYJBYRAOLAWKPE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00008 C20H22N3 10.2 CC1C2=C(CC3[N+]1(CCC4=C3NC5=CC=CC=C45)C)C=CN=C2 InChI=1S/C20H22N3/c1-13-17-12-21-9-7-14(17)11-19-20-16(8-10-23(13,19)2)15-5-3-4-6-18(15)22-20/h3-7,9,12-13,19,22H,8,10-11H2,1-2H3/q+1 KXNXUEUDDUKJMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00009 C27H34N2O10 10.35 COC(=O)C12C3CC4C15C(C(CN4)OC2OC(C3C=C)OC6C(C(C(C(O6)CO)O)O)O)C7=CC=CC=C7N5 InChI=1S/C27H34N2O10/c1-3-11-13-8-17-27-18(12-6-4-5-7-14(12)29-27)15(9-28-17)37-25(26(13,27)24(34)35-2)39-22(11)38-23-21(33)20(32)19(31)16(10-30)36-23/h3-7,11,13,15-23,25,28-33H,1,8-10H2,2H3 WDWBIMUMOSJVDO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0420_00010 C19H26N2O 10.36 CCC1CN2CCC34C2CC1C(C3NC5=CC=CC=C45)CO InChI=1S/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3 FAQGZHFLASTWAV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00011 C20H24N2O3 10.85 CC(C1CN2CCC34C2CC1C(=C3NC5=CC=CC=C45)C(=O)OC)O InChI=1S/C20H24N2O3/c1-11(23)13-10-22-8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)25-2)12(13)9-16(20)22/h3-6,11-13,16,21,23H,7-10H2,1-2H3 DWLJVOJBWLYMJO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00012 C20H22N3 10.88 CC1C2=C(CC3[N+]1(CCC4=C3NC5=CC=CC=C45)C)C=CN=C2 InChI=1S/C20H22N3/c1-13-17-12-21-9-7-14(17)11-19-20-16(8-10-23(13,19)2)15-5-3-4-6-18(15)22-20/h3-7,9,12-13,19,22H,8,10-11H2,1-2H3/q+1 KXNXUEUDDUKJMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00013 C21H22N2O2 11 C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75 InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2 QMGVPVSNSZLJIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00014 C20H22N2O2 11.11 CC=C1CN2CCC34C2CC1C(=C3NC5=CC=CC=C45)C(=O)OC InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3 AGZMFTKKLPHOMT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00015 C20H23N2O 11.29 CC=C1C[N+]2(CCC34C2CC1C(=C3NC5=CC=CC=C45)C=O)C InChI=1S/C20H22N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,12,14,18H,8-11H2,1-2H3/p+1 ZEMNDQUOMWGCAZ-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00016 C19H24N2O2 11.65 CC=C1CN2CCC3=C(C2CC1CCO)NC4=C3C=C(C=C4)O InChI=1S/C19H24N2O2/c1-2-12-11-21-7-5-15-16-10-14(23)3-4-17(16)20-19(15)18(21)9-13(12)6-8-22/h2-4,10,13,18,20,22-23H,5-9,11H2,1H3 KLYKGWYHZKEJOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00017 C19H20N2O 11.7 C=CC12CC3C(=O)NC4=CC=CC=C4C35C1N(CC5)CC=C2 InChI=1S/C19H20N2O/c1-2-18-8-5-10-21-11-9-19(17(18)21)13-6-3-4-7-15(13)20-16(22)14(19)12-18/h2-8,14,17H,1,9-12H2,(H,20,22) BEMFQIDPZLYEBJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Melodinus alkaloids (CHEMONTID:0003761) NA (NA) NA (NA) NA (NA) +0420_00018 C21H26N2O4 11.85 CC1C2CN3CCC45C3(CC2C(C4N(C6=CC=CC=C56)C(=O)CO)CO1)O InChI=1S/C21H26N2O4/c1-12-14-9-22-7-6-20-16-4-2-3-5-17(16)23(18(25)10-24)19(20)15(11-27-12)13(14)8-21(20,22)26/h2-5,12-15,19,24,26H,6-11H2,1H3 PUJOYKKZYBTUSK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00019 C21H26N2O3 11.9 CCC1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3 FFVRRQMGGGTQRH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Vobasan alkaloids (CHEMONTID:0002744) NA (NA) NA (NA) NA (NA) +0420_00020 C30H34N4O2 11.94 CN1CCC2=C(C1CC3CC4C5(CCN4CC3C=C)C6=C(C=C(C=C6)O)NC5=O)NC7=CC=CC=C27 InChI=1S/C30H34N4O2/c1-3-18-17-34-13-11-30(23-9-8-20(35)16-25(23)32-29(30)36)27(34)15-19(18)14-26-28-22(10-12-33(26)2)21-6-4-5-7-24(21)31-28/h3-9,16,18-19,26-27,31,35H,1,10-15,17H2,2H3,(H,32,36) YAXAQXBFDAJGGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00021 C22H26N2O3 12.01 CC=C1CN2C3CC1C4(C2CC5(C3N(C6=CC=CC=C65)C)C4O)C(=O)OC InChI=1S/C22H26N2O3/c1-4-12-11-24-16-9-14(12)22(20(26)27-3)17(24)10-21(19(22)25)13-7-5-6-8-15(13)23(2)18(16)21/h4-8,14,16-19,25H,9-11H2,1-3H3 DOUQNGAJTIRQPP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00022 C22H26N2O4 12.06 CC=C1CN(CCC23C4C(C1CC2=O)COC(C(=O)N4C5=CC=CC=C35)O)C InChI=1S/C22H26N2O4/c1-3-13-11-23(2)9-8-22-16-6-4-5-7-17(16)24-19(22)15(14(13)10-18(22)25)12-28-21(27)20(24)26/h3-7,14-15,19,21,27H,8-12H2,1-2H3 BLJOXWGKDCMTMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00023 C21H22N2O2 12.14 C1CN2CC(=CCO)C3CC2C14C5C3=CCC(=O)N5C6=CC=CC=C46 InChI=1S/C21H22N2O2/c24-10-7-13-12-22-9-8-21-16-3-1-2-4-17(16)23-19(25)6-5-14(20(21)23)15(13)11-18(21)22/h1-5,7,15,18,20,24H,6,8-12H2 PNYOGGAOQVIZDM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00024 C21H26N2O2 12.55 CC=C1CN2CCC34C2CC1C(C3N(C5=CC=CC=C45)C(=O)C)CO InChI=1S/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3 IJTKEUDLEABZCZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00025 C20H26N2O2 12.55 CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3 CJDRUOGAGYHKKD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ajmaline-sarpagine alkaloids (CHEMONTID:0001794) NA (NA) NA (NA) NA (NA) +0420_00026 C23H26N2O4 12.57 CC=C1CN2CCC34C5=CC=CC=C5N=C3C2CC1C4(COC(=O)C)C(=O)OC InChI=1S/C23H26N2O4/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-20(22)19(25)11-17(15)23(22,21(27)28-3)13-29-14(2)26/h4-8,17,19H,9-13H2,1-3H3 QBHALCZZZWCCLV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00027 C35H43N5O 12.58 CN1CCCC1C2=C(C=CC3=C2NC4=C3CCN5C4CC(C(C5)C=C)CC6C7=C(CCN6C)C8=CC=CC=C8N7)O InChI=1S/C35H43N5O/c1-4-21-20-40-17-14-26-24-11-12-31(41)32(28-10-7-15-38(28)2)35(24)37-34(26)30(40)19-22(21)18-29-33-25(13-16-39(29)3)23-8-5-6-9-27(23)36-33/h4-6,8-9,11-12,21-22,28-30,36-37,41H,1,7,10,13-20H2,2-3H3 PHLJPJICTIGOKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00028 C31H36N4O2 12.62 CC=C1CN(C2CC3=C(C(CC1C2C(=O)OC)C4=CC5=C(C=C4)C(=CN5)CCN)NC6=CC=CC=C36)C InChI=1S/C31H36N4O2/c1-4-18-17-35(2)28-15-25-22-7-5-6-8-26(22)34-30(25)24(14-23(18)29(28)31(36)37-3)19-9-10-21-20(11-12-32)16-33-27(21)13-19/h4-10,13,16,23-24,28-29,33-34H,11-12,14-15,17,32H2,1-3H3 ZOBHQOIVLKIBTQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Vobasan alkaloids (CHEMONTID:0002744) NA (NA) NA (NA) NA (NA) +0420_00029 C23H26N2O4 12.95 COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3 RRKTZKIUPZVBMF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00030 C21H24N2O3 12.95 CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3 RCEFXZXHYFOPIE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Macroline alkaloids (CHEMONTID:0003759) NA (NA) NA (NA) NA (NA) +0420_00031 C21H24N2O3 12.98 CCC12CC(N3C4=CC=CC=C4C5=C3C1N(CC5)CC=C2)(C(=O)OC)O InChI=1S/C21H24N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-8,10,18,25H,3,9,11-13H2,1-2H3 BQGJXFQCMYJENQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Eburnan-type alkaloids (CHEMONTID:0002671) NA (NA) NA (NA) NA (NA) +0420_00032 C24H28N2O5 13.05 CN1CCC23C4C5C(CC2=O)C(=CCOC5CC(=O)N4C6=CC(=C(C=C36)OC)OC)C1 InChI=1S/C24H28N2O5/c1-25-6-5-24-15-9-17(29-2)18(30-3)10-16(15)26-21(28)11-19-22(23(24)26)14(8-20(24)27)13(12-25)4-7-31-19/h4,9-10,14,19,22-23H,5-8,11-12H2,1-3H3 POLBLONFVZXVPI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00033 C21H20N2O3 13.15 CC1C2CN3C=CC4=C5C=CC=CC5=NC4=C3CC2C(=CO1)C(=O)OC InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3 WYTGDNHDOZPMIW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00034 C35H43N5O 13.16 CN1CCCC1C2=C(C=CC3=C2NC4=C3CCN5C4CC(C(C5)C=C)CC6C7=C(CCN6C)C8=CC=CC=C8N7)O InChI=1S/C35H43N5O/c1-4-21-20-40-17-14-26-24-11-12-31(41)32(28-10-7-15-38(28)2)35(24)37-34(26)30(40)19-22(21)18-29-33-25(13-16-39(29)3)23-8-5-6-9-27(23)36-33/h4-6,8-9,11-12,21-22,28-30,36-37,41H,1,7,10,13-20H2,2-3H3 PHLJPJICTIGOKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00035 C21H22N2O3 13.27 C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2(C61C7=CC=CC=C75)O InChI=1S/C21H22N2O3/c24-17-9-16-18-13-10-21(25)20(6-7-22(21)11-12(13)5-8-26-16)14-3-1-2-4-15(14)23(17)19(18)20/h1-5,13,16,18-19,25H,6-11H2 HCCFPODVEOBUMM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00036 C30H34N4O 13.33 CN1CCC2=C(C1CC3CC4C5=C(CCN4CC3C=C)C6=C(N5)C=C(C=C6)O)NC7=CC=CC=C27 InChI=1S/C30H34N4O/c1-3-18-17-34-13-11-24-22-9-8-20(35)16-26(22)32-30(24)28(34)15-19(18)14-27-29-23(10-12-33(27)2)21-6-4-5-7-25(21)31-29/h3-9,16,18-19,27-28,31-32,35H,1,10-15,17H2,2H3 DGQWMSVZRIPJMR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00037 C22H24N2O4 13.39 CN1CCC23C4C5C(CC2=O)C(=CCOC5CC(=O)N4C6=C3C=CC=C6O)C1 InChI=1S/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3 ZMTYENXGROJCEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00038 C22H29N2O4 13.4 CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1 AFJPGVUCVDCFPM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00039 C40H49N4O5 13.4 CCC12CCC[N+]3(C1)CCC4(C3(CC2)NC5=C4C=C6CC78CC[N+]9(CC(=CC)C1CC9C7(N(C1C(=O)OC)C1=CC=CC=C81)OC6=C5)[O-])O InChI=1S/C40H49N4O5/c1-4-25-23-44(47)18-14-37-22-26-19-29-30(41-39-13-12-36(5-2)11-8-16-43(39,24-36)17-15-38(29,39)46)21-32(26)49-40(37)33(44)20-27(25)34(35(45)48-3)42(40)31-10-7-6-9-28(31)37/h4,6-7,9-10,19,21,27,33-34,41,46H,5,8,11-18,20,22-24H2,1-3H3/q+1 NWYINGBEUFKIIL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Pleiocarpaman alkaloids (CHEMONTID:0003762) NA (NA) NA (NA) NA (NA) +0420_00040 C20H22N2O3 13.4 CC=C1CNC2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34 InChI=1S/C20H22N2O3/c1-3-11-10-21-16-8-14-12-6-4-5-7-15(12)22-19(14)17(23)9-13(11)18(16)20(24)25-2/h3-7,13,16,18,21-22H,8-10H2,1-2H3 NKTORRNHKYVXSU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Vobasan alkaloids (CHEMONTID:0002744) NA (NA) NA (NA) NA (NA) +0420_00041 C21H24N2O2 13.46 CC1C23CC(C14C5(C2N(CC5)CC=C3)C6=CC=CC=C6N4)C(=O)OC InChI=1S/C21H24N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-8,13,15,18,22H,9-12H2,1-2H3 JSLDLCGKZDUQSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00042 C23H26N2O4 13.52 CC=C1CN2CCC34C5=CC=CC=C5N=C3C2CC1C4(COC(=O)C)C(=O)OC InChI=1S/C23H26N2O4/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-20(22)19(25)11-17(15)23(22,21(27)28-3)13-29-14(2)26/h4-8,17,19H,9-13H2,1-3H3 QBHALCZZZWCCLV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00043 C20H26N2O 13.57 CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3 HSIBGVUMFOSJPD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00044 C30H34N4O 13.6 CN1CCC2=C(C1CC3CC4C5=C(CCN4CC3C=C)C6=C(N5)C=CC(=C6)O)NC7=CC=CC=C27 InChI=1S/C30H34N4O/c1-3-18-17-34-13-11-23-24-16-20(35)8-9-26(24)32-30(23)28(34)15-19(18)14-27-29-22(10-12-33(27)2)21-6-4-5-7-25(21)31-29/h3-9,16,18-19,27-28,31-32,35H,1,10-15,17H2,2H3 QYONROBEKPAESK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00045 C21H26N2O3 13.63 COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3 BLGXFZZNTVWLAY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00046 C22H24N2O3 13.64 CN1CCC23C4C5C(CC2=O)C(=CCOC5CC(=O)N4C6=CC=CC=C36)C1 InChI=1S/C22H24N2O3/c1-23-8-7-22-15-4-2-3-5-16(15)24-19(26)11-17-20(21(22)24)14(10-18(22)25)13(12-23)6-9-27-17/h2-6,14,17,20-21H,7-12H2,1H3 RNZRHJNFQWMXHB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00047 C19H24N2O 13.66 C=CC1CN2CCC3=C(C2CC1CCO)NC4=CC=CC=C34 InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,13-14,18,20,22H,1,7-12H2 IILQILGCNGUUHT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00048 C20H24N2O2 13.69 COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3 LOUPRKONTZGTKE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Cinchona alkaloids (CHEMONTID:0002246) NA (NA) NA (NA) NA (NA) +0420_00049 C20H24N2O2 13.7 CCC1C2CCN3C1C4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3 RLAKWLFUMAABBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00050 C21H26N2O3 13.8 COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3 BLGXFZZNTVWLAY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00051 C38H44N4O 13.83 CCC1CN2CCC34C2CC1C5C3N(C(OC5)C6C7CC8C9=C(CC6N8CC7=CC)C1=CC=CC=C1N9)C1=CC=CC=C41 InChI=1S/C38H44N4O/c1-3-21-18-40-14-13-38-28-10-6-8-12-30(28)42-36(38)27(24(21)17-33(38)40)20-43-37(42)34-25-15-32-35-26(23-9-5-7-11-29(23)39-35)16-31(34)41(32)19-22(25)4-2/h4-12,21,24-25,27,31-34,36-37,39H,3,13-20H2,1-2H3 CSVWQRLFFUNUND-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Macroline alkaloids (CHEMONTID:0003759) NA (NA) NA (NA) NA (NA) +0420_00052 C40H47N4O5 13.83 CCC12CCC[N+]3(C1)CCC4(C3(CC2)NC5=C4C=C6C(=C5)OC78C9CC1C(N7C2=CC=CC=C2C8(C6=O)CCN9CC1=CC)C(=O)OC)O InChI=1S/C40H46N4O5/c1-4-24-22-42-16-14-37-27-9-6-7-10-30(27)43-33(35(46)48-3)25(24)20-32(42)40(37,43)49-31-21-29-28(19-26(31)34(37)45)38(47)15-18-44-17-8-11-36(5-2,23-44)12-13-39(38,44)41-29/h4,6-7,9-10,19,21,25,32-33,47H,5,8,11-18,20,22-23H2,1-3H3/p+1 CBBXXVJTZYTTBO-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Pleiocarpaman alkaloids (CHEMONTID:0003762) NA (NA) NA (NA) NA (NA) +0420_00053 C19H26N2O 14.05 CCC1CN2CCC3=C(C2CC1CCO)NC4=CC=CC=C34 InChI=1S/C19H26N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h3-6,13-14,18,20,22H,2,7-12H2,1H3 KBMIVGVAJKVWBU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00054 C22H28N2O4 14.08 COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CCC(C5C(=O)OC)O)CN4CC3 InChI=1S/C22H28N2O4/c1-27-13-4-5-14-15-7-8-24-11-12-3-6-19(25)20(22(26)28-2)16(12)10-18(24)21(15)23-17(14)9-13/h4-5,9,12,16,18-20,23,25H,3,6-8,10-11H2,1-2H3 DBCVUIBEXPYXAJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00055 C20H27N2O 14.23 C[N+]12CCC(CC1C3=C(CC2)C4=CC=CC=C4N3)C(CO)C=C InChI=1S/C20H27N2O/c1-3-14(13-23)15-8-10-22(2)11-9-17-16-6-4-5-7-18(16)21-20(17)19(22)12-15/h3-7,14-15,19,21,23H,1,8-13H2,2H3/q+1 MZLZYEQWGKCFKZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00056 C19H20N2O 14.24 CC=C1CN(C2C(=C)C1CC(=O)C3=C2C4=CC=CC=C4N3)C InChI=1S/C19H20N2O/c1-4-12-10-21(3)19-11(2)14(12)9-16(22)18-17(19)13-7-5-6-8-15(13)20-18/h4-8,14,19-20H,2,9-10H2,1,3H3 IIVNFAVESMLIIL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0420_00057 C21H26N2O3 14.25 COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3 BLGXFZZNTVWLAY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00058 C22H26N2O3 14.25 CC=C1CN2C3CC1C(C2CC4=C3N(C5=CC=CC=C45)C)(CO)C(=O)OC InChI=1S/C22H26N2O3/c1-4-13-11-24-18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23(2)20(15)18/h4-8,16,18-19,25H,9-12H2,1-3H3 IWEYXWIPVZEVPT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Macroline alkaloids (CHEMONTID:0003759) NA (NA) NA (NA) NA (NA) +0420_00059 C21H24N2O3 14.26 CC=C1CN(CC2(C1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C(=O)OC)C InChI=1S/C21H24N2O3/c1-4-13-11-23(2)12-21(20(25)26-3)10-15-14-7-5-6-8-17(14)22-19(15)18(24)9-16(13)21/h4-8,16,22H,9-12H2,1-3H3 NFUNVPXUVUEVKF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ervatamia alkaloids (CHEMONTID:0003757) NA (NA) NA (NA) NA (NA) +0420_00060 C22H26N2O4 14.3 CC=C1CN2CCC34C5=C(C=CC(=C5)O)N(C36C2CC1C4(CO6)C(=O)OC)C InChI=1S/C22H26N2O4/c1-4-13-11-24-8-7-21-16-9-14(25)5-6-17(16)23(2)22(21)18(24)10-15(13)20(21,12-28-22)19(26)27-3/h4-6,9,15,18,25H,7-8,10-12H2,1-3H3 YILKZADAWNUTTB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00061 C19H22N2O 14.35 CC=C1CN(CC2C1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C InChI=1S/C19H22N2O/c1-3-12-10-21(2)11-13-8-16-14-6-4-5-7-17(14)20-19(16)18(22)9-15(12)13/h3-7,13,15,20H,8-11H2,1-2H3 GCVROCDNUNQXAD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0420_00062 C17H16N2 14.36 CCC1=CN2CCC3=C4C=CC=CC4=NC3=C2C=C1 InChI=1S/C17H16N2/c1-2-12-7-8-16-17-14(9-10-19(16)11-12)13-5-3-4-6-15(13)18-17/h3-8,11H,2,9-10H2,1H3 DAGPUIPHACXCSU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolizines (CHEMONTID:0000222) NA (NA) NA (NA) NA (NA) +0420_00063 C40H48N4O3 14.42 CCC1CN2CCC34C2CC1C5C3N(C(OC5)C(C6CC7C8=C(CCN7CC6=CC)C9=CC=CC=C9N8)C(=O)OC)C1=CC=CC=C41 InChI=1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3 ISDWYSGTYITCHG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00064 C19H24N2O 14.43 CCC1CN2CCC3=C(C2CC1CC=O)NC4=CC=CC=C34 InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h3-6,10,13-14,18,20H,2,7-9,11-12H2,1H3 DSEOMGZLHGEUMX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00065 C29H30N4 14.53 CCC1CN2CCC3=C(C2CC1CC4=NC=CC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37 InChI=1S/C29H30N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-11,13,18-19,27,31-32H,2,12,14-17H2,1H3 QODPASWLKWJHBB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00066 C21H24N2O4 14.62 CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)(CO)C(=O)OC InChI=1S/C21H24N2O4/c1-3-12-10-23-16-8-14(12)19(11-24,18(25)26-2)20-9-17(23)27-21(16,20)22-15-7-5-4-6-13(15)20/h3-7,14,16-17,22,24H,8-11H2,1-2H3 MPNPJQYCBQXPGW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00067 C40H48N4O3 14.66 CCC12CCCN(C1)CCC3=C(CC2)NC4=C3C=C5CC67CCN8CC(=CC)C9CC8C6(N(C9C(=O)OC)C1=CC=CC=C71)OC5=C4 InChI=1S/C40H48N4O3/c1-4-25-23-43-18-15-39-22-26-19-29-27-12-17-42-16-8-13-38(5-2,24-42)14-11-31(27)41-32(29)21-34(26)47-40(39)35(43)20-28(25)36(37(45)46-3)44(40)33-10-7-6-9-30(33)39/h4,6-7,9-10,19,21,28,35-36,41H,5,8,11-18,20,22-24H2,1-3H3 FXNSZAOKKBWFLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Pleiocarpaman alkaloids (CHEMONTID:0003762) NA (NA) NA (NA) NA (NA) +0420_00068 C19H20N2O 14.71 CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)C=O InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3 MHASSCPGKAMILD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Macroline alkaloids (CHEMONTID:0003759) NA (NA) NA (NA) NA (NA) +0420_00069 C21H26N2O3 14.73 CCC1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3 FFVRRQMGGGTQRH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Vobasan alkaloids (CHEMONTID:0002744) NA (NA) NA (NA) NA (NA) +0420_00070 C30H36N4 14.74 CCC1CN2CCC3=C(C2CC1CC4C5=C(CCN4C)C6=CC=CC=C6N5)NC7=CC=CC=C37 InChI=1S/C30H36N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h4-11,19-20,27-28,31-32H,3,12-18H2,1-2H3 QMPMOSMXZGIBBR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00071 C30H34N4 14.8 CN1CCC2=C(C1CC3CC4C5=C(CCN4CC3C=C)C6=CC=CC=C6N5)NC7=CC=CC=C27 InChI=1S/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3 JICXOAIUPFUZPK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00072 C20H25N2O 14.82 CC=C1C[N+]2(CCC3=C4C2CC1C(N4C5=CC=CC=C35)CO)C InChI=1S/C20H25N2O/c1-3-13-11-22(2)9-8-15-14-6-4-5-7-17(14)21-18(12-23)16(13)10-19(22)20(15)21/h3-7,16,18-19,23H,8-12H2,1-2H3/q+1 HFLUPWJGJPYITM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Pleiocarpaman alkaloids (CHEMONTID:0003762) NA (NA) NA (NA) NA (NA) +0420_00073 C21H24N2O3 14.82 CCC1(CC23C1N4CCC5(C4C2)C6=CC=CC=C6NC5=C3C(=O)OC)O InChI=1S/C21H24N2O3/c1-3-20(25)11-19-10-14-21(8-9-23(14)18(19)20)12-6-4-5-7-13(12)22-16(21)15(19)17(24)26-2/h4-7,14,18,22,25H,3,8-11H2,1-2H3 RWIBVEZSMNDHAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00074 C20H26N2O2 14.9 CC(C1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)O InChI=1S/C20H26N2O2/c1-11(23)15-7-12-8-17-19-14(5-6-22(10-12)20(15)17)16-9-13(24-2)3-4-18(16)21-19/h3-4,9,11-12,15,17,20-21,23H,5-8,10H2,1-2H3 QLSITYRYHBQHBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00075 C21H24N2O3 14.91 CC=C1CN2C3CC1C4(C2CC5(C3NC6=CC=CC=C65)C4O)C(=O)OC InChI=1S/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3 RLUORQGMBKDXPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00076 C21H26N2O3 14.99 CCC1CN(CC2(C1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C(=O)OC)C InChI=1S/C21H26N2O3/c1-4-13-11-23(2)12-21(20(25)26-3)10-15-14-7-5-6-8-17(14)22-19(15)18(24)9-16(13)21/h5-8,13,16,22H,4,9-12H2,1-3H3 METLQVFFFUYXNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ervatamia alkaloids (CHEMONTID:0003757) NA (NA) NA (NA) NA (NA) +0420_00077 C40H46N4O2 15.01 CC=C1CN2CCC34CN5C6=C(C=CC=C6C37C2CC1C(N7C8=CC=CC=C48)C(=O)OC)C91C52CCC3(C2C)C9N(CCC3)CC1 InChI=1S/C40H46N4O2/c1-4-25-22-42-19-16-37-23-43-33-28(38-17-20-41-18-8-13-36(35(38)41)14-15-39(38,43)24(36)2)10-7-11-29(33)40(37)31(42)21-26(25)32(34(45)46-3)44(40)30-12-6-5-9-27(30)37/h4-7,9-12,24,26,31-32,35H,8,13-23H2,1-3H3 NHYWHOQGRJLYBG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Pleiocarpaman alkaloids (CHEMONTID:0003762) NA (NA) NA (NA) NA (NA) +0420_00078 C19H26N2 15.05 CCC12CCCN(C1)CCC3=C(CC2)NC4=CC=CC=C34 InChI=1S/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3 FDNDLNFGITWTOZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Quebrachamine alkaloids (CHEMONTID:0002757) NA (NA) NA (NA) NA (NA) +0420_00079 C22H26N2O3 15.06 CN1C2=CC=CC=C2C34C15CCC6(C3N(CCC6)C(=O)C4)CC5C(=O)OC InChI=1S/C22H26N2O3/c1-23-16-7-4-3-6-14(16)21-13-17(25)24-11-5-8-20(19(21)24)9-10-22(21,23)15(12-20)18(26)27-2/h3-4,6-7,15,19H,5,8-13H2,1-2H3 MZNKKVMOBDPECG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidofractine alkaloids (CHEMONTID:0003755) NA (NA) NA (NA) NA (NA) +0420_00080 C43H54N4O6 15.07 CCC1CC2CC3(C1N(C2O)CCC4=C3NC5=C4C=CC(=C5C6CC7C(CN(C(C7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)OC)[C-]=[O+]OC InChI=1S/C43H54N4O6/c1-7-23-17-25-20-43(22-53-52-6)39-28(15-16-47(40(23)43)41(25)48)27-13-14-34(50-4)36(38(27)45-39)31-18-29-24(8-2)21-46(3)33(35(29)42(49)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h9-14,23-25,29,31,33,35,40-41,44-45,48H,7-8,15-21H2,1-6H3 RSGGBTKQVAPKCH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00081 C21H26N2O3 15.2 COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3 BLGXFZZNTVWLAY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00082 C38H39N4O 15.2 CC=C1CN2CCC34C2CC1C5C3N(C=C(C5O)C6CC7=[N+](CC6=CC)C=CC8=C7NC9=CC=CC=C89)C1=CC=CC=C41 InChI=1S/C38H38N4O/c1-3-22-19-40-15-13-25-24-9-5-7-11-30(24)39-35(25)32(40)17-26(22)28-21-42-31-12-8-6-10-29(31)38-14-16-41-20-23(4-2)27(18-33(38)41)34(36(28)43)37(38)42/h3-13,15,21,26-27,33-34,36-37,43H,14,16-20H2,1-2H3/p+1 INVOSXVUPRCXKV-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00083 C40H48N4O2 15.28 CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5)C6CC7C(C(CC8=C6NC9=CC=CC=C89)N(CC7=CC)C)C(=O)OC InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3 MTARGWPMLJBYNG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00084 C42H42N4O2 15.32 CC=C1CN2CCC34C2CC1C5C3N(C6=CC=CC=C46)C(=O)C(=C5)C7CC89C1N7CC(=CC)C(C1)C1C8N(C(=O)C=C1)C1=CC=CC=C91 InChI=1S/C42H42N4O2/c1-3-23-21-43-16-15-41-30-9-5-8-12-33(30)46-39(41)28(27(23)18-35(41)43)17-29(40(46)48)34-20-42-31-10-6-7-11-32(31)45-37(47)14-13-25(38(42)45)26-19-36(42)44(34)22-24(26)4-2/h3-14,17,25-28,34-36,38-39H,15-16,18-22H2,1-2H3 VCDMHIARBYKHSB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00085 C21H24N2O3 15.32 CC=C1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3 TYPMTMPLTVSOBU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Vobasan alkaloids (CHEMONTID:0002744) NA (NA) NA (NA) NA (NA) +0420_00086 C19H24N2 15.34 CCC1CC2CC3C1N(C2)CCC4=C3NC5=CC=CC=C45 InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3 LRLCVRYKAFDXKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00087 C42H42N4O3 15.35 CC=C1CN2C3CC1C4=CCC(=O)N5C4C3(CC2C6=CC7C8CC9C1(C7N(C6=O)C2=CC=CC=C21)CCN9CC8=CCO)C1=CC=CC=C15 InChI=1S/C42H42N4O3/c1-2-23-22-44-34(20-42-31-8-4-5-9-32(31)45-37(48)12-11-25(38(42)45)26(23)19-36(42)44)29-17-28-27-18-35-41(14-15-43(35)21-24(27)13-16-47)30-7-3-6-10-33(30)46(39(28)41)40(29)49/h2-11,13,17,26-28,34-36,38-39,47H,12,14-16,18-22H2,1H3 WGKQKBZVYLWPHU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00088 C20H22N2O3 15.35 CC=C1C2CC[N+]3(C1C4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC)[O-] InChI=1S/C20H22N2O3/c1-3-12-13-8-10-22(24)11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)25-2/h3-7,13,18,21H,8-11H2,1-2H3 VSVUYWHJSOBUDT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00089 C30H31N4 15.48 CC=C1C[N+]2(CCC3=C(C2CC1CC4=NC=CC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37)C InChI=1S/C30H31N4/c1-3-19-18-34(2)15-13-24-22-9-5-7-11-26(22)33-30(24)28(34)17-20(19)16-27-29-23(12-14-31-27)21-8-4-6-10-25(21)32-29/h3-12,14,20,28,32-33H,13,15-18H2,1-2H3/q+1 QCLXHLAQWSKUQF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00090 C42H42N4O3 15.55 CC=C1CN2C3CC1C4=CCC(=O)N5C4C3(CC2C6C7C8C9CC1C2(C8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15 InChI=1S/C42H42N4O3/c1-2-22-21-44-31(19-42-28-8-4-5-9-29(28)45-34(47)12-11-24(38(42)45)25(22)17-33(42)44)36-37-35-26-18-32-41(14-15-43(32)20-23(26)13-16-49-37)27-7-3-6-10-30(27)46(39(35)41)40(36)48/h2-11,13,25-26,31-33,35-39H,12,14-21H2,1H3 PXWJNFJRUYWQOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00091 C20H22N2O2 15.64 CC=C1C[N+]2(C3CC1C(C2CC4=C3NC5=CC=CC=C45)C(=O)[O-])C InChI=1S/C20H22N2O2/c1-3-11-10-22(2)16-9-14-12-6-4-5-7-15(12)21-19(14)17(22)8-13(11)18(16)20(23)24/h3-7,13,16-18,21H,8-10H2,1-2H3 JCECAVUEIWGKAR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Macroline alkaloids (CHEMONTID:0003759) NA (NA) NA (NA) NA (NA) +0420_00092 C23H28N2O6 15.75 CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC(=C(C=C5NC4=O)OC)OC InChI=1S/C23H28N2O6/c1-12-14-10-25-6-5-23(20(25)7-13(14)15(11-31-12)21(26)30-4)16-8-18(28-2)19(29-3)9-17(16)24-22(23)27/h8-9,11-14,20H,5-7,10H2,1-4H3,(H,24,27) QIZNWMMOECVGAP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indolizidines (CHEMONTID:0000251) NA (NA) NA (NA) NA (NA) +0420_00093 C32H36N2O8 15.76 CC=C1CN2C3CC1C4(C2CC5(C3N(C6=C5C=C(C=C6)O)C)C4OC(=O)C7=CC(=C(C(=C7)OC)OC)OC)C(=O)OC InChI=1S/C32H36N2O8/c1-7-16-15-34-22-13-19(16)32(30(37)41-6)25(34)14-31(20-12-18(35)8-9-21(20)33(2)27(22)31)29(32)42-28(36)17-10-23(38-3)26(40-5)24(11-17)39-4/h7-12,19,22,25,27,29,35H,13-15H2,1-6H3 QZYBQHBBKYUFTE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00094 C40H45N4O3 15.81 CCC1CN2CCC34C2CC1C5C3N(C(OC5)C(C6CC7=[N+](CC6=CC)C=CC8=C7NC9=CC=CC=C89)C(=O)OC)C1=CC=CC=C41 InChI=1S/C40H44N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-14,16,23,27-29,34-35,37-38H,4,15,17-22H2,1-3H3/p+1 NTYUVNILMFXXRA-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00095 C20H26N2O2 15.89 CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3 CJDRUOGAGYHKKD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ajmaline-sarpagine alkaloids (CHEMONTID:0001794) NA (NA) NA (NA) NA (NA) +0420_00096 C20H26N2O2 15.95 CC1C2CN(CCC34C(C(C2CC3=O)CO1)NC5=CC=CC=C45)C InChI=1S/C20H26N2O2/c1-12-14-10-22(2)8-7-20-16-5-3-4-6-17(16)21-19(20)15(11-24-12)13(14)9-18(20)23/h3-6,12-15,19,21H,7-11H2,1-2H3 WJNDCLTZZJQWQW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00097 C40H46N4O4 15.99 CCC12CCC34C1N(CCC3C5=C(N4)C=CC(=C5)C6C7C(O7)C8(CC(=C9C1(C8N6CC1)C1=CC=CC=C1N9)C(=O)OC)CC)CC1C2O1 InChI=1S/C40H46N4O4/c1-4-37-13-14-40-24(12-16-43(36(37)40)20-28-32(37)47-28)22-18-21(10-11-26(22)42-40)29-30-33(48-30)38(5-2)19-23(34(45)46-3)31-39(15-17-44(29)35(38)39)25-8-6-7-9-27(25)41-31/h6-11,18,24,28-30,32-33,35-36,41-42H,4-5,12-17,19-20H2,1-3H3 IMSLQOWUUQQNOC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidospermatan-type alkaloids (CHEMONTID:0002755) NA (NA) NA (NA) NA (NA) +0420_00098 C23H28N2O4 16 CC=C1CN(CCC23C4C(C1CC2=O)COC(C(=O)N4C5=CC=CC=C35)OC)C InChI=1S/C23H28N2O4/c1-4-14-12-24(2)10-9-23-17-7-5-6-8-18(17)25-20(23)16(15(14)11-19(23)26)13-29-22(28-3)21(25)27/h4-8,15-16,20,22H,9-13H2,1-3H3 MHRUSPYZNNVVHC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00099 C42H42N4O2 16.03 CC=C1CN2CCC34C2CC1C5C3N(C6=CC=CC=C46)C(=O)C(=C5)C7CC89C1N7CC(=CC)C(C1)C1=CCC(=O)N(C18)C1=CC=CC=C91 InChI=1S/C42H42N4O2/c1-3-23-21-43-16-15-41-30-9-5-8-12-33(30)46-39(41)28(27(23)18-35(41)43)17-29(40(46)48)34-20-42-31-10-6-7-11-32(31)45-37(47)14-13-25(38(42)45)26-19-36(42)44(34)22-24(26)4-2/h3-13,17,26-28,34-36,38-39H,14-16,18-22H2,1-2H3 YUHHQTGJEOQYDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00100 C20H24N2O2 16.07 CC=C(C=O)C1CC2C3=C(CCN2C)C4=CC=CC=C4N3C(C1)O InChI=1S/C20H24N2O2/c1-3-13(12-23)14-10-18-20-16(8-9-21(18)2)15-6-4-5-7-17(15)22(20)19(24)11-14/h3-7,12,14,18-19,24H,8-11H2,1-2H3 LGSDYQBPJKYJCT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00101 C21H24N2O2 16.11 CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3 CMKFQVZJOWHHDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00102 C23H30N2O5 16.12 COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)O InChI=1S/C23H30N2O5/c1-28-13-4-5-14-15-6-7-25-11-12-8-19(26)22(29-2)20(23(27)30-3)16(12)10-18(25)21(15)24-17(14)9-13/h4-5,9,12,16,18-20,22,24,26H,6-8,10-11H2,1-3H3 MDJQWFFIUHUJSB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00103 C20H22N2O2 16.17 CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)C(=O)OC InChI=1S/C20H22N2O2/c1-3-11-10-22-16-9-14-12-6-4-5-7-15(12)21-19(14)17(22)8-13(11)18(16)20(23)24-2/h3-7,13,16-18,21H,8-10H2,1-2H3 VXRAIAAMNNTQES-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Macroline alkaloids (CHEMONTID:0003759) NA (NA) NA (NA) NA (NA) +0420_00104 C38H44N4 16.27 CCC1CC2CC3(CC4=C5C6(CCN7C6CC4C(C7)CC)C8=CC=CC=C8N5C3)C9=NC3=CC=CC=C3C93C2N1CC3 InChI=1S/C38H44N4/c1-3-23-21-40-15-13-37-29-10-6-8-12-31(29)42-22-36(20-27(34(37)42)26(23)18-32(37)40)19-24-17-25(4-2)41-16-14-38(33(24)41)28-9-5-7-11-30(28)39-35(36)38/h5-12,23-26,32-33H,3-4,13-22H2,1-2H3 BPPDUZFXSHMETQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00105 C20H26N2O4 16.28 CCC1C2CC3C4(CC(C2CO3)N1)C5=C(C=C(C=C5)OC)N(C4=O)OC InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3 RIHQHYIWKHVLRH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Gelsemium alkaloids (CHEMONTID:0003758) NA (NA) NA (NA) NA (NA) +0420_00106 C43H54N4O6 16.28 CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC(=C(C=C45)C6(CC7C(CN(C(C7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)O)OC)C(=O)OC InChI=1S/C43H54N4O6/c1-7-24-15-23-19-42(41(49)53-6)37-27(13-14-47(21-23)39(24)42)28-16-31(35(51-4)18-33(28)45-37)43(50)20-30-25(8-2)22-46(3)34(36(30)40(48)52-5)17-29-26-11-9-10-12-32(26)44-38(29)43/h9-12,16,18,23-25,30,34,36,39,44-45,50H,7-8,13-15,17,19-22H2,1-6H3 WSXQQVWDFOHOIB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00107 C23H30N2O4 16.3 CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)OC)C(=O)OC InChI=1S/C23H30N2O4/c1-5-14-8-13-11-23(22(26)29-4)20-15(6-7-25(12-13)21(14)23)16-9-18(27-2)19(28-3)10-17(16)24-20/h9-10,13-14,21,24H,5-8,11-12H2,1-4H3 DUFLXLVGASPEMV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00108 C22H26N2O3 16.3 CC=C1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)N(C4=CC=CC=C34)C)C InChI=1S/C22H26N2O3/c1-5-13-12-23(2)18-10-16-14-8-6-7-9-17(14)24(3)21(16)19(25)11-15(13)20(18)22(26)27-4/h5-9,15,18,20H,10-12H2,1-4H3 MGXLBYVOYDYHHV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Vobasan alkaloids (CHEMONTID:0002744) NA (NA) NA (NA) NA (NA) +0420_00109 C42H42N4O3 16.33 CC=C1CN2C3CC1C4C=CC(=O)N5C4C3(CC2C6C7C8C9CC1C2(C8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15 InChI=1S/C42H42N4O3/c1-2-22-21-44-31(19-42-28-8-4-5-9-29(28)45-34(47)12-11-24(38(42)45)25(22)17-33(42)44)36-37-35-26-18-32-41(14-15-43(32)20-23(26)13-16-49-37)27-7-3-6-10-30(27)46(39(35)41)40(36)48/h2-13,24-26,31-33,35-39H,14-21H2,1H3 LYRBFJCNZKRZPT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00110 C22H28N2O4 16.43 CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26) DAXYUDFNWXHGBE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indolizidines (CHEMONTID:0000251) NA (NA) NA (NA) NA (NA) +0420_00111 C21H24N2O4 16.49 CC=C1CN2CCC3(C4=CC=CC=C4N5C3(C2CC1C(=C5)C(=O)OC)O)O InChI=1S/C21H24N2O4/c1-3-13-11-22-9-8-20(25)16-6-4-5-7-17(16)23-12-15(19(24)27-2)14(13)10-18(22)21(20,23)26/h3-7,12,14,18,25-26H,8-11H2,1-2H3 ABALGCGSAUWIRD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00112 C21H30N2O3 16.6 CCC1CN2CCC3=C(C2CC1CCO)NC4=CC(=C(C=C34)OC)OC InChI=1S/C21H30N2O3/c1-4-13-12-23-7-5-15-16-10-19(25-2)20(26-3)11-17(16)22-21(15)18(23)9-14(13)6-8-24/h10-11,13-14,18,22,24H,4-9,12H2,1-3H3 CMGYMWAXDJQKLJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00113 C29H34N4 16.62 CCC1CN2CCC3=C(C2CC1CC4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37 InChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3 BYHWAEAVIGYEBJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00114 C29H28N4O 16.64 CC=C1CN2CCC3=C(C2CC1CC4=NC=CC5=C4NC6=C5C=C(C=C6)O)NC7=CC=CC=C37 InChI=1S/C29H28N4O/c1-2-17-16-33-12-10-22-20-5-3-4-6-24(20)32-29(22)27(33)14-18(17)13-26-28-21(9-11-30-26)23-15-19(34)7-8-25(23)31-28/h2-9,11,15,18,27,31-32,34H,10,12-14,16H2,1H3 UXVNNVWPICKMTE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00115 C19H24N2O 16.68 C=CC1CN2CCC1CC2C3=C(C4=CC=CC=C4N3)CCO InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2 YAUKSCGKZYUZRH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0420_00116 C22H26N2O3 16.7 COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3 TZUGIFAYWNNSAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00117 C42H46N4O6 16.7 CCC12CC(=C3C4(C1N(CC4)CC=C2)C5=C(N3)C=C(C(=C5)C6C=CC7(CC(=C8C9(C7N6CC9)C1=C(N8)C(=CC=C1)O)C(=O)OC)CC)O)C(=O)OC InChI=1S/C42H46N4O6/c1-5-39-12-8-16-45-17-14-42(37(39)45)27-19-23(31(48)20-28(27)43-33(42)24(21-39)35(49)51-3)29-11-13-40(6-2)22-25(36(50)52-4)34-41(15-18-46(29)38(40)41)26-9-7-10-30(47)32(26)44-34/h7-13,19-20,29,37-38,43-44,47-48H,5-6,14-18,21-22H2,1-4H3 GLWALLILRDRCHZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Plumeran-type alkaloids (CHEMONTID:0002672) NA (NA) NA (NA) NA (NA) +0420_00118 C19H21N2O 16.74 CC=C1C[N+]2=C(CC1CCO)C3=C(C=C2)C4=CC=CC=C4N3 InChI=1S/C19H20N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-7,9,14,22H,8,10-12H2,1H3/p+1 ICJZOHPEKMAUGQ-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00119 C21H24N2O4 16.74 CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)(CO)C(=O)OC InChI=1S/C21H24N2O4/c1-3-12-10-23-16-8-14(12)19(11-24,18(25)26-2)20-9-17(23)27-21(16,20)22-15-7-5-4-6-13(15)20/h3-7,14,16-17,22,24H,8-11H2,1-2H3 MPNPJQYCBQXPGW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00120 C22H24N2O3 16.76 COC1=CC2=C(C=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5 InChI=1S/C22H24N2O3/c1-26-13-2-3-15-16(8-13)24-19(25)10-17-20-14-9-18-22(15,21(20)24)5-6-23(18)11-12(14)4-7-27-17/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3 CAPUGADOGHKUQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00121 C22H28N2O3 16.76 CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3 MMAYTCMMKJYIAM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00122 C22H28N2O3 16.78 CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34 InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3 NMLUOJBSAYAYEM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00123 C21H26N2O2 16.85 CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3 NVVDQMVGALBDGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00124 C44H54N4O6 16.9 CC=C1CN2CCC34C2(CCC1C3C(=O)OC)N(C5=C4C=C(C(=C5)C6=CC7=C(C=C6OC)N(C8C79CCN1C8CC(C9C(=O)OC)C(=CC)C1)C)OC)C InChI=1S/C44H54N4O6/c1-9-24-22-47-15-13-42-30-17-28(36(52-6)21-32(30)45(3)39(42)34(47)18-27(24)37(42)40(49)53-7)29-19-33-31(20-35(29)51-5)43-14-16-48-23-25(10-2)26(38(43)41(50)54-8)11-12-44(43,48)46(33)4/h9-10,17,19-21,26-27,34,37-39H,11-16,18,22-23H2,1-8H3 CVXODHBTCATAHB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00125 C27H34N2O9 16.96 COC(=O)C1=COC(C(C1CC2C3=C(CCN2)C4=CC=CC=C4N3)C=C)OC5C(C(C(C(O5)CO)O)O)O InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3 XBAMJZTXGWPTRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) NA (NA) NA (NA) +0420_00126 C23H28N2O5 17.02 CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC(=C(C=C45)OC)OC InChI=1S/C23H28N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11-12,14,16,19,24H,5-7,10H2,1-4H3 FGWJRZQNNZVCHR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00127 C23H28N2O5 17.16 COC(=O)C1CC23CCC[N+]4(C2C5(C1(CC3)N(C6=CC=CC=C65)C(=O)OC)CC4)[O-] InChI=1S/C23H28N2O5/c1-29-18(26)16-14-21-8-5-12-25(28)13-11-22(19(21)25)15-6-3-4-7-17(15)24(20(27)30-2)23(16,22)10-9-21/h3-4,6-7,16,19H,5,8-14H2,1-2H3 LUMKFAALHXMJDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidofractine alkaloids (CHEMONTID:0003755) NA (NA) NA (NA) NA (NA) +0420_00128 C22H28N2O2 17.23 CN1C2=CC=CC=C2C34C15CCC6(C3N(CCC6)CC4)CC5C(=O)OC InChI=1S/C22H28N2O2/c1-23-17-7-4-3-6-15(17)21-11-13-24-12-5-8-20(19(21)24)9-10-22(21,23)16(14-20)18(25)26-2/h3-4,6-7,16,19H,5,8-14H2,1-2H3 RRVQWUQWPISZCH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidofractine alkaloids (CHEMONTID:0003755) NA (NA) NA (NA) NA (NA) +0420_00129 C23H26N2O5 17.32 CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)(COC(=O)C)C(=O)OC InChI=1S/C23H26N2O5/c1-4-14-11-25-18-9-16(14)21(20(27)28-3,12-29-13(2)26)22-10-19(25)30-23(18,22)24-17-8-6-5-7-15(17)22/h4-8,16,18-19,24H,9-12H2,1-3H3 DXTJMQCRVFWNBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00130 C41H48N4O4 17.38 CC=C1CN2CCC34CC5C6CC7C8=C(CC(C6COC5(OC39C2CC1C(N9C1=CC=CC=C41)C(=O)OC)C)N7C)C1=CC=CC=C1N8C InChI=1S/C41H48N4O4/c1-6-23-21-44-16-15-40-20-30-26-17-34-36-27(24-11-7-9-13-31(24)43(36)4)18-33(42(34)3)28(26)22-48-39(30,2)49-41(40)35(44)19-25(23)37(38(46)47-5)45(41)32-14-10-8-12-29(32)40/h6-14,25-26,28,30,33-35,37H,15-22H2,1-5H3 XXNYZYBYNFRERU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Pleiocarpaman alkaloids (CHEMONTID:0003762) NA (NA) NA (NA) NA (NA) +0420_00131 C20H22N2O2 17.46 CC=C1CN2CCC3=C4C2CC1C(N4C5=CC=CC=C35)C(=O)OC InChI=1S/C20H22N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,15,17,19H,8-11H2,1-2H3 NTMOAQDHNZYZMZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Pleiocarpaman alkaloids (CHEMONTID:0003762) NA (NA) NA (NA) NA (NA) +0420_00132 C19H26N2O 17.49 CCC12CCCNC1N3C(=C(C4=CC=CC=C43)CCO)CC2 InChI=1S/C19H26N2O/c1-2-19-10-5-12-20-18(19)21-16-7-4-3-6-14(16)15(9-13-22)17(21)8-11-19/h3-4,6-7,18,20,22H,2,5,8-13H2,1H3 CGWKMDYVWRDDRF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazanaphthalenes (CHEMONTID:0004788) Naphthyridines (CHEMONTID:0001857) NA (NA) NA (NA) +0420_00133 C43H52N4O5 17.52 CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)C6CC7C(C(CC8=C6NC9=CC=CC=C89)N(CC7=CC)C)C(=O)OC)C(=O)OC InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3 VCMIRXRRQJNZJT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00134 C21H24N2O3 17.54 CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45 InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3 GRTOGORTSDXSFK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00135 C34H38N2O7 17.77 CC=C1CN2C3CC1C4(C2CC5(C3N(C6=CC=CC=C65)C)C4OC(=O)C=CC7=CC(=C(C(=C7)OC)OC)OC)C(=O)OC InChI=1S/C34H38N2O7/c1-7-20-18-36-24-16-22(20)34(32(38)42-6)27(36)17-33(21-10-8-9-11-23(21)35(2)30(24)33)31(34)43-28(37)13-12-19-14-25(39-3)29(41-5)26(15-19)40-4/h7-15,22,24,27,30-31H,16-18H2,1-6H3 MMWULTFKKMQANL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00136 C43H52N4O4 17.96 CN1C2=C(C=C(C=C2)CC3=CC4=C(C=C3)NC56C47CCN8C7C(CCC8)(CC5)CC6C(=O)O)C92C11CCC3(C9N(CCC3)CC2)CC1C(=O)OC InChI=1S/C43H52N4O4/c1-45-33-8-6-27(23-29(33)41-16-20-47-18-4-10-39(37(41)47)12-14-43(41,45)31(25-39)35(50)51-2)21-26-5-7-32-28(22-26)40-15-19-46-17-3-9-38(36(40)46)11-13-42(40,44-32)30(24-38)34(48)49/h5-8,22-23,30-31,36-37,44H,3-4,9-21,24-25H2,1-2H3,(H,48,49) STYFAKVWGOAWSV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidofractine alkaloids (CHEMONTID:0003755) NA (NA) NA (NA) NA (NA) +0420_00137 C19H22N2O3 18.12 CCC12CCCN3C1(C(=CC3=O)C4=CC=CC=C4NC(=O)CC2)O InChI=1S/C19H22N2O3/c1-2-18-9-5-11-21-17(23)12-14(19(18,21)24)13-6-3-4-7-15(13)20-16(22)8-10-18/h3-4,6-7,12,24H,2,5,8-11H2,1H3,(H,20,22) OXDBJKLQCGAPQX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Rhazinilam alkaloids (CHEMONTID:0002758) NA (NA) NA (NA) NA (NA) +0420_00138 C21H24N2O3 18.14 CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45 InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3 GRTOGORTSDXSFK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00139 C42H45N4O5 18.2 CC=C1CN2CCC3=C(C2CC1C(CC4=CN5CC6C(OC=C(C6CC5=C7C4=C8C=CC=CC8=N7)C(=O)OC)C)C(=O)OC)[NH2+]C9=CC=CC=C39 InChI=1S/C42H44N4O5/c1-5-24-19-45-15-14-27-26-10-6-8-12-34(26)43-39(27)36(45)17-29(24)31(41(47)49-3)16-25-20-46-21-32-23(2)51-22-33(42(48)50-4)30(32)18-37(46)40-38(25)28-11-7-9-13-35(28)44-40/h5-13,20,22-23,29-32,36,43H,14-19,21H2,1-4H3/p+1 QWAUBSSAJRGKPX-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00140 C21H24N2O2 18.23 CCC12CC(=C3C4(C1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3 FNGGIPWAZSFKCN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Plumeran-type alkaloids (CHEMONTID:0002672) NA (NA) NA (NA) NA (NA) +0420_00141 C20H15N3O 18.29 C=CC1=CN=CC2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4 InChI=1S/C20H15N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,9-11,22H,1,7-8H2 FACXQEOSOVJIPD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00142 C21H24N2O3 18.31 CC=C1CN2CCC3=C(C2CC1C(C=O)C(=O)OC)NC4=CC=CC=C34 InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16-17,19,22H,8-11H2,1-2H3 AUOFTPXWUVYOOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00143 C19H24N2O 18.5 C=CC(CO)C1CCN2CCC3=C(C2C1)NC4=CC=CC=C34 InChI=1S/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2 RYMNVEAAYOFGCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00144 C46H58N4O9 18.62 CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3 JXLYSJRDGCGARV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Vinca alkaloids (CHEMONTID:0002756) NA (NA) NA (NA) NA (NA) +0420_00145 C20H26N2O 18.63 CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-16(6-7-22(11-12)20(13)17)15-5-4-14(23-2)10-18(15)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3 UCIDWKVIQZIKEK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00146 C41H50N4O2 18.73 CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)C6=CC7=C(C=C6)N(C89C71CCN2C1C(CCC2)(CC8)CC9C(=O)OC)C InChI=1S/C41H50N4O2/c1-4-38-14-7-19-43-21-13-28-27-9-5-6-10-31(27)45(34(28)35(38)43)33(25-38)26-11-12-32-29(23-26)40-18-22-44-20-8-15-39(37(40)44)16-17-41(40,42(32)2)30(24-39)36(46)47-3/h5-6,9-12,23,30,33,35,37H,4,7-8,13-22,24-25H2,1-3H3 VBJBARRYPHVIMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidofractine alkaloids (CHEMONTID:0003755) NA (NA) NA (NA) NA (NA) +0420_00147 C19H24N2 19.49 C1CC23CCC4(CC2)C5(C3N(C1)CC5)C6=CC=CC=C6N4 InChI=1S/C19H24N2/c1-2-5-15-14(4-1)19-11-13-21-12-3-6-17(16(19)21)7-9-18(19,20-15)10-8-17/h1-2,4-5,16,20H,3,6-13H2 BIBZWCCWSCCFBB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidofractine alkaloids (CHEMONTID:0003755) NA (NA) NA (NA) NA (NA) +0420_00148 C45H56N4O4 19.52 CN1C2=C(C=C(C=C2)CC3=CC4=C(C=C3)N(C56C47CCN8C7C(CCC8)(CC5)CC6C(=O)OC)C)C92C11CCC3(C9N(CCC3)CC2)CC1C(=O)OC InChI=1S/C45H56N4O4/c1-46-34-9-7-28(24-30(34)42-17-21-48-19-5-11-40(38(42)48)13-15-44(42,46)32(26-40)36(50)52-3)23-29-8-10-35-31(25-29)43-18-22-49-20-6-12-41(39(43)49)14-16-45(43,47(35)2)33(27-41)37(51)53-4/h7-10,24-25,32-33,38-39H,5-6,11-23,26-27H2,1-4H3 RJJDPKDKAKXJTE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidofractine alkaloids (CHEMONTID:0003755) NA (NA) NA (NA) NA (NA) +0420_00149 C27H26N2O6 19.64 CC=C1CN2CCC34C5=C(C(=C(C=C5)O)O)C(=O)OC36C2CC1C(N6C7=CC=CC=C47)C(=O)OC InChI=1S/C27H26N2O6/c1-3-14-13-28-11-10-26-16-6-4-5-7-18(16)29-22(25(33)34-2)15(14)12-20(28)27(26,29)35-24(32)21-17(26)8-9-19(30)23(21)31/h3-9,15,20,22,30-31H,10-13H2,1-2H3 AQFWYTNPVDQLGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Pleiocarpaman alkaloids (CHEMONTID:0003762) NA (NA) NA (NA) NA (NA) +0420_00150 C21H26N2O3 19.99 CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)(C(=O)OC)O InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3 RXPRRQLKFXBCSJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Eburnan-type alkaloids (CHEMONTID:0002671) NA (NA) NA (NA) NA (NA) +0420_00151 C17H14N2 21.48 CC1=C2C=CNC(=C2C=C3C1=NC4=CC=CC=C43)C InChI=1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,18H,1-2H3 WBGUTGOSUBJTJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00152 C33H40N2O9 21.85 COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 QEVHRUUCFGRFIF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00153 C20H13N3O 22.14 C1CN2C(=C3C=CC4=CN=CC(=C43)C2=O)C5=C1C6=CC=CC=C6N5 InChI=1S/C20H13N3O/c24-20-15-10-21-9-11-5-6-14(17(11)15)19-18-13(7-8-23(19)20)12-3-1-2-4-16(12)22-18/h1-6,9-10,22H,7-8H2 OLOYVFQOIBGLFJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00154 C30H34N2O5 22.61 CC=C1CN2C3CC1C4C2CC5(C3N(C6=CC=CC=C65)C)C4OC(=O)C7=CC(=C(C(=C7)OC)OC)OC InChI=1S/C30H34N2O5/c1-6-16-15-32-21-13-18(16)25-22(32)14-30(19-9-7-8-10-20(19)31(2)27(21)30)28(25)37-29(33)17-11-23(34-3)26(36-5)24(12-17)35-4/h6-12,18,21-22,25,27-28H,13-15H2,1-5H3 JHWXXJLDNKFDNH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ajmaline-sarpagine alkaloids (CHEMONTID:0001794) NA (NA) NA (NA) NA (NA) +0420_00155 C43H52N4O6 22.61 CCC1CC2CC3(C1N(C2=O)CCC4=C3NC5=CC(=C(C=C45)C6CC7C(CN(C(C7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)OC)C(=O)OC InChI=1S/C43H52N4O6/c1-7-22-15-24-20-43(42(50)53-6)38-26(13-14-47(39(22)43)40(24)48)28-17-29(35(51-4)19-33(28)45-38)30-16-27-23(8-2)21-46(3)34(36(27)41(49)52-5)18-31-25-11-9-10-12-32(25)44-37(30)31/h9-12,17,19,22-24,27,30,34,36,39,44-45H,7-8,13-16,18,20-21H2,1-6H3 GCFJFNCWQHDGOL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00156 C20H18N2O5 23.22 CCC1=C(C(OC1=O)(C2=NC=CC3=C2NC4=CC=CC=C34)O)CC(=O)OC InChI=1S/C20H18N2O5/c1-3-11-14(10-16(23)26-2)20(25,27-19(11)24)18-17-13(8-9-21-18)12-6-4-5-7-15(12)22-17/h4-9,22,25H,3,10H2,1-2H3 RBLMMGLQKIXPQH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00157 C43H50N4O6 23.26 COC1=CC=CC2=C1N3CC4(CC5C3(C26CCN7C6C8(C5)CCOC8CC7)O)CN9CCC12C9C3(C4OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC InChI=1S/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3 IIMPGJMHQMBXKL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidospermatan-type alkaloids (CHEMONTID:0002755) NA (NA) NA (NA) NA (NA) +0420_00158 C21H20N2O5 24.09 COC(=O)N1C2=CC=CC=C2C34C15CCC6(CC5C(=O)O3)C=CC(=O)N6CC4 InChI=1S/C21H20N2O5/c1-27-18(26)23-15-5-3-2-4-13(15)21-10-11-22-16(24)6-7-19(22)8-9-20(21,23)14(12-19)17(25)28-21/h2-7,14H,8-12H2,1H3 STACHDUHGOCYFP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolecarboxylic acids and derivatives (CHEMONTID:0002013) Indolecarboxylic acids (CHEMONTID:0002406) NA (NA) +0420_00159 C24H26N2O7 25.06 COC(=O)C1CC23CCC14C(CCN2C(=O)C=C3)(C5=CC=CC=C5N4C(=O)OC)C(=O)OC InChI=1S/C24H26N2O7/c1-31-19(28)16-14-22-9-8-18(27)25(22)13-12-23(20(29)32-2)15-6-4-5-7-17(15)26(21(30)33-3)24(16,23)11-10-22/h4-9,16H,10-14H2,1-3H3 VOHFPFMHDXIAOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolecarboxylic acids and derivatives (CHEMONTID:0002013) Indolecarboxylic acids (CHEMONTID:0002406) NA (NA) +0420_00160 C40H44N4O4 25.8 CCC12CC3C4C5(CC67N4CCC8(C6N9C3(O5)C3(C1N(CC3)CC1C2O1)C1=CC=CC=C19)C1=CC=CC=C1NC8=C(C7)C(=O)OC)CC InChI=1S/C40H44N4O4/c1-4-35-19-25-30-37(5-2)21-36-18-22(32(45)46-3)29-38(14-17-43(30)36,23-10-6-8-12-26(23)41-29)34(36)44-27-13-9-7-11-24(27)39(40(25,44)48-37)15-16-42(33(35)39)20-28-31(35)47-28/h6-13,25,28,30-31,33-34,41H,4-5,14-21H2,1-3H3 FQDMJZBDZWLYDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidospermatan-type alkaloids (CHEMONTID:0002755) NA (NA) NA (NA) NA (NA) +0420_00161 C26H30N2O8 26.66 C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4 InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2 LBRPLJCNRZUXLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00162 C26H30N2O8 26.86 C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4 InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2 LBRPLJCNRZUXLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00163 C23H28N2O4 26.94 COC(=O)C1CC23CCCN4C2C5(C1(CC3)N(C6=CC=CC=C65)C(=O)OC)CC4 InChI=1S/C23H28N2O4/c1-28-18(26)16-14-21-8-5-12-24-13-11-22(19(21)24)15-6-3-4-7-17(15)25(20(27)29-2)23(16,22)10-9-21/h3-4,6-7,16,19H,5,8-14H2,1-2H3 SQVLFJQJOPEBAA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidofractine alkaloids (CHEMONTID:0003755) NA (NA) NA (NA) NA (NA) +0420_00164 C21H20N2O5 26.97 CCC1=C(C(OC1=O)(C2=NC=CC3=C2NC4=CC=CC=C34)OC)CC(=O)OC InChI=1S/C21H20N2O5/c1-4-12-15(11-17(24)26-2)21(27-3,28-20(12)25)19-18-14(9-10-22-19)13-7-5-6-8-16(13)23-18/h5-10,23H,4,11H2,1-3H3 SHQQHQZXMPJGOJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00165 C20H16N2O4 27.21 CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3 VSJKWCGYPAHWDS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Camptothecins (CHEMONTID:0000240) NA (NA) NA (NA) NA (NA) +0420_00166 C20H20N2O3 27.33 CC1C(C2CC3C4=C(CCN3C(=O)C2=CO1)C5=CC=CC=C5N4)C=O InChI=1S/C20H20N2O3/c1-11-15(9-23)14-8-18-19-13(12-4-2-3-5-17(12)21-19)6-7-22(18)20(24)16(14)10-25-11/h2-5,9-11,14-15,18,21H,6-8H2,1H3 KCMWOWTUEWHAMM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00167 C21H22N2O4 28.08 COC1=CC2=C(C=C1)N(C34C25C3CC6(CC4)C=CC(=O)N6CC5)C(=O)OC InChI=1S/C21H22N2O4/c1-26-13-3-4-15-14(11-13)20-9-10-22-17(24)5-6-19(22)7-8-21(20,16(20)12-19)23(15)18(25)27-2/h3-6,11,16H,7-10,12H2,1-2H3 KLGUGGCHIYKHRC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Benzoquinolines (CHEMONTID:0001908) Acridines (CHEMONTID:0000274) NA (NA) +0420_00168 C22H28N2O3 28.84 CC1=CC2=C(C=C1)NC3=C2CCN4C3CC5C(C4)CCC(C5C(=O)OC)O InChI=1S/C22H28N2O3/c1-12-3-5-17-16(9-12)14-7-8-24-11-13-4-6-19(25)20(22(26)27-2)15(13)10-18(24)21(14)23-17/h3,5,9,13,15,18-20,23,25H,4,6-8,10-11H2,1-2H3 GELZMWSFAYTMRI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00169 C31H32N2O7 29.88 CC1C2(O1)CN(C3CC2C(C45C3(NC6=CC=CC=C64)OC(=O)C5)(COC(=O)C=CC7=CC=CC=C7)C(=O)OC)C InChI=1S/C31H32N2O7/c1-19-29(39-19)17-33(2)24-15-23(29)28(27(36)37-3,18-38-25(34)14-13-20-9-5-4-6-10-20)30-16-26(35)40-31(24,30)32-22-12-8-7-11-21(22)30/h4-14,19,23-24,32H,15-18H2,1-3H3 XWJQTVCPYQVRPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) diff --git a/processed_data/0420/0420_rtdata_isomeric_success.tsv b/processed_data/0420/0420_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..0dc1be7ad --- /dev/null +++ b/processed_data/0420/0420_rtdata_isomeric_success.tsv @@ -0,0 +1,170 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0420_00001 C35H43N5O2 8.71 CN1CCC[C@@H]1C2=C(C=CC3=C2NC(=O)C34CCN5[C@H]4C[C@@H]([C@H](C5)C=C)C[C@H]6C7=C(CCN6C)C8=CC=CC=C8N7)O InChI=1S/C35H43N5O2/c1-4-21-20-40-17-14-35(25-11-12-29(41)31(33(25)37-34(35)42)27-10-7-15-38(27)2)30(40)19-22(21)18-28-32-24(13-16-39(28)3)23-8-5-6-9-26(23)36-32/h4-6,8-9,11-12,21-22,27-28,30,36,41H,1,7,10,13-20H2,2-3H3,(H,37,42)/t21-,22-,27+,28-,30-,35?/m0/s1 AMTATQQZOONDAP-LUGSFZSZSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00002 C18H20N2 9.26 CC=C1CN2CC[C@@H]1C(=C)C3=C(C2)C4=CC=CC=C4N3 InChI=1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/t14-/m1/s1 LCVACABZTLIWCE-CQSZACIVSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Vallesaman alkaloids (CHEMONTID:0003431) NA (NA) NA (NA) NA (NA) +0420_00003 C21H26N2O2 9.59 CC=C1CN2CCC34[C@@H]2C[C@@H]1[C@@H]([C@@H]3N(C5=CC=CC=C45)C(=O)C)CO InChI=1S/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3/t15-,16-,19-,20-,21?/m0/s1 IJTKEUDLEABZCZ-DMNBKKMASA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00004 C19H22N2O2 9.62 C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=CC=CC=C56)O InChI=1S/C19H22N2O2/c22-18-16-12-9-15-19(6-7-21(15)10-11(12)5-8-23-18)13-3-1-2-4-14(13)20-17(16)19/h1-5,12,15-18,20,22H,6-10H2/t12-,15-,16+,17-,18+,19+/m0/s1 UFUDXCDPABDFHK-SRCYXDNASA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00005 C20H22N2O2 9.75 CN1C[C@@]2([C@@H]3[C@H]1[C@@H]4C2C[C@H]([C@@]35C6=CC=CC=C6NC5=O)OC4)C=C InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13?,15+,16+,17-,19-,20-/m0/s1 NFYYATWFXNPTRM-ICFOCEFXSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Gelsemium alkaloids (CHEMONTID:0003758) NA (NA) NA (NA) NA (NA) +0420_00006 C21H24N2O3 10.05 C1CN2CC(=CCO)[C@@H]3C[C@H]2[C@@]14[C@@H]5[C@@H]3[C@@H](CC(=O)N5C6=CC=CC=C46)O InChI=1S/C21H24N2O3/c24-8-5-12-11-22-7-6-21-14-3-1-2-4-15(14)23-18(26)10-16(25)19(20(21)23)13(12)9-17(21)22/h1-5,13,16-17,19-20,24-25H,6-11H2/t13-,16+,17-,19-,20-,21+/m0/s1 UBCAPJGELHAUQV-KRCNFQFXSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00007 C24H28N2O6 10.05 CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)[C@@]6(C1)[C@H](O6)CO[C@H]5CC(=O)N4C7=CC(=C(C=C37)OC)OC InChI=1S/C24H28N2O6/c1-25-5-4-23-12-6-15(29-2)16(30-3)8-14(12)26-20(28)9-17-21(22(23)26)13(7-18(23)27)24(11-25)19(32-24)10-31-17/h6,8,13,17,19,21-22H,4-5,7,9-11H2,1-3H3/t13-,17+,19-,21+,22+,23-,24+/m1/s1 RYJBYRAOLAWKPE-BWFDLDMASA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00008 C20H22N3 10.2 C[C@H]1C2=C(C[C@@H]3[N@@+]1(CCC4=C3NC5=CC=CC=C45)C)C=CN=C2 InChI=1S/C20H22N3/c1-13-17-12-21-9-7-14(17)11-19-20-16(8-10-23(13,19)2)15-5-3-4-6-18(15)22-20/h3-7,9,12-13,19,22H,8,10-11H2,1-2H3/q+1/t13-,19-,23+/m0/s1 KXNXUEUDDUKJMK-CUKRAGERSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00009 C27H34N2O10 10.35 COC(=O)C12[C@@H]3O[C@@H]4CN[C@H]([C@]15C4C6=CC=CC=C6N5)CC2C([C@@H](O3)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)C=C InChI=1S/C27H34N2O10/c1-3-11-13-8-17-27-18(12-6-4-5-7-14(12)29-27)15(9-28-17)37-25(26(13,27)24(34)35-2)39-22(11)38-23-21(33)20(32)19(31)16(10-30)36-23/h3-7,11,13,15-23,25,28-33H,1,8-10H2,2H3/t11?,13?,15-,16+,17+,18?,19+,20-,21+,22-,23-,25-,26?,27+/m1/s1 WDWBIMUMOSJVDO-DTXSXHOTSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Aminoglycosides (CHEMONTID:0000282) +0420_00010 C19H26N2O 10.36 CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]([C@@H]3NC5=CC=CC=C45)CO InChI=1S/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3/t12-,13+,14+,17+,18+,19-/m1/s1 FAQGZHFLASTWAV-RWANUPMISA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00011 C20H24N2O3 10.85 C[C@@H]([C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC)O InChI=1S/C20H24N2O3/c1-11(23)13-10-22-8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)25-2)12(13)9-16(20)22/h3-6,11-13,16,21,23H,7-10H2,1-2H3/t11-,12-,13-,16-,20+/m0/s1 DWLJVOJBWLYMJO-AXRAJECPSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00012 C20H22N3 10.88 C[C@@H]1C2=C(C[C@@H]3[N@@+]1(CCC4=C3NC5=CC=CC=C45)C)C=CN=C2 InChI=1S/C20H22N3/c1-13-17-12-21-9-7-14(17)11-19-20-16(8-10-23(13,19)2)15-5-3-4-6-18(15)22-20/h3-7,9,12-13,19,22H,8,10-11H2,1-2H3/q+1/t13-,19+,23-/m1/s1 KXNXUEUDDUKJMK-DEWVYBRMSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00013 C21H22N2O2 11 C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75 InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 QMGVPVSNSZLJIA-FVWCLLPLSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00014 C20H22N2O2 11.11 CC=C1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/t13-,16-,20+/m0/s1 AGZMFTKKLPHOMT-ZSOFBXJNSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00015 C20H23N2O 11.29 C/C=C\1/C[N@@+]2(CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C=O)C InChI=1S/C20H22N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,12,14,18H,8-11H2,1-2H3/p+1/b13-3-/t14-,18-,20+,22-/m0/s1 ZEMNDQUOMWGCAZ-MZFNONIYSA-O Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00016 C19H24N2O2 11.65 C/C=C\1/CN2CCC3=C(C2CC1CCO)NC4=C3C=C(C=C4)O InChI=1S/C19H24N2O2/c1-2-12-11-21-7-5-15-16-10-14(23)3-4-17(16)20-19(15)18(21)9-13(12)6-8-22/h2-4,10,13,18,20,22-23H,5-9,11H2,1H3/b12-2- KLYKGWYHZKEJOS-OIXVIMQBSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00017 C19H20N2O 11.7 C=C[C@]12C[C@H]3C(=O)NC4=CC=CC=C4[C@]35[C@H]1N(CC5)CC=C2 InChI=1S/C19H20N2O/c1-2-18-8-5-10-21-11-9-19(17(18)21)13-6-3-4-7-15(13)20-16(22)14(19)12-18/h2-8,14,17H,1,9-12H2,(H,20,22)/t14-,17-,18-,19-/m0/s1 BEMFQIDPZLYEBJ-QZHFEQFPSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Melodinus alkaloids (CHEMONTID:0003761) NA (NA) NA (NA) NA (NA) +0420_00018 C21H26N2O4 11.85 C[C@@H]1[C@@H]2CN3CC[C@@]45[C@@]3(C[C@@H]2[C@H]([C@@H]4N(C6=CC=CC=C56)C(=O)CO)CO1)O InChI=1S/C21H26N2O4/c1-12-14-9-22-7-6-20-16-4-2-3-5-17(16)23(18(25)10-24)19(20)15(11-27-12)13(14)8-21(20,22)26/h2-5,12-15,19,24,26H,6-11H2,1H3/t12-,13+,14+,15-,19+,20+,21-/m1/s1 PUJOYKKZYBTUSK-LQOCACJHSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00019 C21H26N2O3 11.9 CCC1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3 FFVRRQMGGGTQRH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Vobasan alkaloids (CHEMONTID:0002744) NA (NA) NA (NA) NA (NA) +0420_00020 C30H34N4O2 11.94 CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4[C@]5(CCN4C[C@@H]3C=C)C6=C(C=C(C=C6)O)NC5=O)NC7=CC=CC=C27 InChI=1S/C30H34N4O2/c1-3-18-17-34-13-11-30(23-9-8-20(35)16-25(23)32-29(30)36)27(34)15-19(18)14-26-28-22(10-12-33(26)2)21-6-4-5-7-24(21)31-28/h3-9,16,18-19,26-27,31,35H,1,10-15,17H2,2H3,(H,32,36)/t18-,19-,26-,27-,30-/m0/s1 YAXAQXBFDAJGGS-OOPXJOFBSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00021 C22H26N2O3 12.01 C/C=C\1/CN2[C@H]3C[C@@H]1C4([C@@H]2CC5([C@@H]3N(C6=CC=CC=C65)C)[C@@H]4O)C(=O)OC InChI=1S/C22H26N2O3/c1-4-12-11-24-16-9-14(12)22(20(26)27-3)17(24)10-21(19(22)25)13-7-5-6-8-15(13)23(2)18(16)21/h4-8,14,16-19,25H,9-11H2,1-3H3/b12-4-/t14-,16-,17-,18+,19-,21?,22?/m0/s1 DOUQNGAJTIRQPP-NPWUBBBWSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00022 C22H26N2O4 12.06 C/C=C/1\CN(CCC23C4C(C1CC2=O)COC(C(=O)N4C5=CC=CC=C35)O)C InChI=1S/C22H26N2O4/c1-3-13-11-23(2)9-8-22-16-6-4-5-7-17(16)24-19(22)15(14(13)10-18(22)25)12-28-21(27)20(24)26/h3-7,14-15,19,21,27H,8-12H2,1-2H3/b13-3+ BLJOXWGKDCMTMU-QLKAYGNNSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00023 C21H22N2O2 12.14 C1CN2CC(=CCO)[C@@H]3C[C@H]2[C@@]14[C@@H]5C3=CCC(=O)N5C6=CC=CC=C46 InChI=1S/C21H22N2O2/c24-10-7-13-12-22-9-8-21-16-3-1-2-4-17(16)23-19(25)6-5-14(20(21)23)15(13)11-18(21)22/h1-5,7,15,18,20,24H,6,8-12H2/t15-,18-,20-,21+/m0/s1 PNYOGGAOQVIZDM-CEDBRAGKSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00024 C21H26N2O2 12.55 CC=C1CN2CCC34[C@@H]2C[C@@H]1[C@H]([C@@H]3N(C5=CC=CC=C45)C(=O)C)CO InChI=1S/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3/t15-,16+,19-,20-,21?/m0/s1 IJTKEUDLEABZCZ-CLRGLAINSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00025 C20H26N2O2 12.55 CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4C InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1 CJDRUOGAGYHKKD-RQBLFBSQSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ajmaline-sarpagine alkaloids (CHEMONTID:0001794) NA (NA) NA (NA) NA (NA) +0420_00026 C23H26N2O4 12.57 C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@@H]1C4(COC(=O)C)C(=O)OC InChI=1S/C23H26N2O4/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-20(22)19(25)11-17(15)23(22,21(27)28-3)13-29-14(2)26/h4-8,17,19H,9-13H2,1-3H3/b15-4-/t17-,19-,22+,23?/m0/s1 QBHALCZZZWCCLV-AATGQAFQSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00027 C35H43N5O 12.58 CN1CCC[C@@H]1C2=C(C=CC3=C2NC4=C3CCN5[C@H]4C[C@@H]([C@H](C5)C=C)C[C@H]6C7=C(CCN6C)C8=CC=CC=C8N7)O InChI=1S/C35H43N5O/c1-4-21-20-40-17-14-26-24-11-12-31(41)32(28-10-7-15-38(28)2)35(24)37-34(26)30(40)19-22(21)18-29-33-25(13-16-39(29)3)23-8-5-6-9-27(23)36-33/h4-6,8-9,11-12,21-22,28-30,36-37,41H,1,7,10,13-20H2,2-3H3/t21-,22-,28+,29-,30-/m0/s1 PHLJPJICTIGOKC-XKYMZAEISA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00028 C31H36N4O2 12.62 C/C=C\1/CN([C@H]2CC3=C([C@H](C[C@H]1C2C(=O)OC)C4=CC5=C(C=C4)C(=CN5)CCN)NC6=CC=CC=C36)C InChI=1S/C31H36N4O2/c1-4-18-17-35(2)28-15-25-22-7-5-6-8-26(22)34-30(25)24(14-23(18)29(28)31(36)37-3)19-9-10-21-20(11-12-32)16-33-27(21)13-19/h4-10,13,16,23-24,28-29,33-34H,11-12,14-15,17,32H2,1-3H3/b18-4-/t23-,24-,28+,29?/m1/s1 ZOBHQOIVLKIBTQ-SBSBCDAMSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Vobasan alkaloids (CHEMONTID:0002744) NA (NA) NA (NA) NA (NA) +0420_00029 C23H26N2O4 12.95 COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1 RRKTZKIUPZVBMF-IBTVXLQLSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00030 C21H24N2O3 12.95 C/C=C\1/CN2[C@H]3CC4=C(C2C[C@@H]1C3(CO)C(=O)OC)NC5=CC=CC=C45 InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17?,18-,21?/m0/s1 RCEFXZXHYFOPIE-GEKSJJQVSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Macroline alkaloids (CHEMONTID:0003759) NA (NA) NA (NA) NA (NA) +0420_00031 C21H24N2O3 12.98 CC[C@]12C[C@@](N3C4=CC=CC=C4C5=C3[C@H]1N(CC5)CC=C2)(C(=O)OC)O InChI=1S/C21H24N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-8,10,18,25H,3,9,11-13H2,1-2H3/t18-,20+,21+/m1/s1 BQGJXFQCMYJENQ-GIVPXCGWSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Eburnan-type alkaloids (CHEMONTID:0002671) NA (NA) NA (NA) NA (NA) +0420_00032 C24H28N2O5 13.05 CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=CC(=C(C=C36)OC)OC)C1 InChI=1S/C24H28N2O5/c1-25-6-5-24-15-9-17(29-2)18(30-3)10-16(15)26-21(28)11-19-22(23(24)26)14(8-20(24)27)13(12-25)4-7-31-19/h4,9-10,14,19,22-23H,5-8,11-12H2,1-3H3/t14-,19-,22-,23-,24+/m0/s1 POLBLONFVZXVPI-SVFVWZOVSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00033 C21H20N2O3 13.15 C[C@H]1[C@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16+/m0/s1 WYTGDNHDOZPMIW-VBNZEHGJSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00034 C35H43N5O 13.16 CN1CCC[C@H]1C2=C(C=CC3=C2NC4=C3CCN5[C@H]4C[C@@H]([C@H](C5)C=C)C[C@H]6C7=C(CCN6C)C8=CC=CC=C8N7)O InChI=1S/C35H43N5O/c1-4-21-20-40-17-14-26-24-11-12-31(41)32(28-10-7-15-38(28)2)35(24)37-34(26)30(40)19-22(21)18-29-33-25(13-16-39(29)3)23-8-5-6-9-27(23)36-33/h4-6,8-9,11-12,21-22,28-30,36-37,41H,1,7,10,13-20H2,2-3H3/t21-,22-,28-,29-,30-/m0/s1 PHLJPJICTIGOKC-RZVVXSKCSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00035 C21H22N2O3 13.27 C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@]2([C@@]61C7=CC=CC=C75)O InChI=1S/C21H22N2O3/c24-17-9-16-18-13-10-21(25)20(6-7-22(21)11-12(13)5-8-26-16)14-3-1-2-4-15(14)23(17)19(18)20/h1-5,13,16,18-19,25H,6-11H2/t13-,16-,18-,19-,20-,21+/m0/s1 HCCFPODVEOBUMM-YOQTYQRRSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00036 C30H34N4O 13.33 CN1CCC2=C([C@H]1C[C@H]3C[C@H]4C5=C(CCN4C[C@@H]3C=C)C6=C(N5)C=C(C=C6)O)NC7=CC=CC=C27 InChI=1S/C30H34N4O/c1-3-18-17-34-13-11-24-22-9-8-20(35)16-26(22)32-30(24)28(34)15-19(18)14-27-29-23(10-12-33(27)2)21-6-4-5-7-25(21)31-29/h3-9,16,18-19,27-28,31-32,35H,1,10-15,17H2,2H3/t18-,19-,27+,28-/m0/s1 DGQWMSVZRIPJMR-YBTNASEBSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00037 C22H24N2O4 13.39 CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=C3C=CC=C6O)C1 InChI=1S/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3/t13-,16-,19-,21-,22+/m0/s1 ZMTYENXGROJCEA-LNKPQSDASA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00038 C22H29N2O4 13.4 C/C=C\1/C[N@@+]2(CC[C@@]34[C@@]2([C@H](C[C@@H]1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18-,20?,21-,22-,24-/m0/s1 AFJPGVUCVDCFPM-OBYWIAIFSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00039 C40H49N4O5 13.4 CC[C@]12CCC[N@@+]3(C1)CC[C@@]4([C@@]3(CC2)NC5=C4C=C6C[C@@]78CC[N+]9(C/C(=C/C)/[C@@H]1C[C@H]9[C@@]7(N([C@@H]1C(=O)OC)C1=CC=CC=C81)OC6=C5)[O-])O InChI=1S/C40H49N4O5/c1-4-25-23-44(47)18-14-37-22-26-19-29-30(41-39-13-12-36(5-2)11-8-16-43(39,24-36)17-15-38(29,39)46)21-32(26)49-40(37)33(44)20-27(25)34(35(45)48-3)42(40)31-10-7-6-9-28(31)37/h4,6-7,9-10,19,21,27,33-34,41,46H,5,8,11-18,20,22-24H2,1-3H3/q+1/b25-4-/t27-,33-,34-,36+,37+,38+,39-,40+,43-,44?/m0/s1 NWYINGBEUFKIIL-NSOTUHFVSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Pleiocarpaman alkaloids (CHEMONTID:0003762) NA (NA) NA (NA) NA (NA) +0420_00040 C20H22N2O3 13.4 C/C=C\1/CN[C@H]2CC3=C(C(=O)CC1[C@H]2C(=O)OC)NC4=CC=CC=C34 InChI=1S/C20H22N2O3/c1-3-11-10-21-16-8-14-12-6-4-5-7-15(12)22-19(14)17(23)9-13(11)18(16)20(24)25-2/h3-7,13,16,18,21-22H,8-10H2,1-2H3/b11-3-/t13?,16-,18+/m0/s1 NKTORRNHKYVXSU-HMMXGVIASA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Vobasan alkaloids (CHEMONTID:0002744) NA (NA) NA (NA) NA (NA) +0420_00041 C21H24N2O2 13.46 C[C@@H]1[C@]23C[C@H]([C@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4)C(=O)OC InChI=1S/C21H24N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-8,13,15,18,22H,9-12H2,1-2H3/t13-,15+,18+,19+,20-,21+/m1/s1 JSLDLCGKZDUQSH-GWZUGAIVSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00042 C23H26N2O4 13.52 C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@H]1C4(COC(=O)C)C(=O)OC InChI=1S/C23H26N2O4/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-20(22)19(25)11-17(15)23(22,21(27)28-3)13-29-14(2)26/h4-8,17,19H,9-13H2,1-3H3/b15-4-/t17-,19+,22-,23?/m1/s1 QBHALCZZZWCCLV-CLNIADLISA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00043 C20H26N2O 13.57 CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20-/m0/s1 HSIBGVUMFOSJPD-NXWOVTFFSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00044 C30H34N4O 13.6 CN1CCC2=C([C@H]1C[C@H]3C[C@H]4C5=C(CCN4C[C@@H]3C=C)C6=C(N5)C=CC(=C6)O)NC7=CC=CC=C27 InChI=1S/C30H34N4O/c1-3-18-17-34-13-11-23-24-16-20(35)8-9-26(24)32-30(23)28(34)15-19(18)14-27-29-22(10-12-33(27)2)21-6-4-5-7-25(21)31-29/h3-9,16,18-19,27-28,31-32,35H,1,10-15,17H2,2H3/t18-,19-,27+,28-/m0/s1 QYONROBEKPAESK-YBTNASEBSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00045 C21H26N2O3 13.63 COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17+,18-,19+/m0/s1 BLGXFZZNTVWLAY-AECJZGCLSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00046 C22H24N2O3 13.64 CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=CC=CC=C36)C1 InChI=1S/C22H24N2O3/c1-23-8-7-22-15-4-2-3-5-16(15)24-19(26)11-17-20(21(22)24)14(10-18(22)25)13(12-23)6-9-27-17/h2-6,14,17,20-21H,7-12H2,1H3/t14-,17-,20-,21-,22+/m0/s1 RNZRHJNFQWMXHB-ZXXLSYNSSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00047 C19H24N2O 13.66 C=C[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1CCO)NC4=CC=CC=C34 InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18-/m0/s1 IILQILGCNGUUHT-DEYYWGMASA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00048 C20H24N2O2 13.69 COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 LOUPRKONTZGTKE-LHHVKLHASA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Cinchona alkaloids (CHEMONTID:0002246) NA (NA) NA (NA) NA (NA) +0420_00049 C20H24N2O2 13.7 CC[C@@H]1[C@@H]2[C@@]34CCN2CCC1C(=C3NC5=CC=CC=C45)C(=O)OC InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3/t12-,13?,18+,20+/m0/s1 RLAKWLFUMAABBE-BMWAJPDPSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00050 C21H26N2O3 13.8 COC(=O)[C@H]1[C@H](CC[C@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19-/m1/s1 BLGXFZZNTVWLAY-FJDMERLMSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00051 C38H44N4O 13.83 CC[C@@H]1CN2CC[C@@]34C2CC1[C@H]5C3N(C(OC5)C6[C@@H]\7CC8C9=C(CC6N8C/C7=C/C)C1=CC=CC=C1N9)C1=CC=CC=C41 InChI=1S/C38H44N4O/c1-3-21-18-40-14-13-38-28-10-6-8-12-30(28)42-36(38)27(24(21)17-33(38)40)20-43-37(42)34-25-15-32-35-26(23-9-5-7-11-29(23)39-35)16-31(34)41(32)19-22(25)4-2/h4-12,21,24-25,27,31-34,36-37,39H,3,13-20H2,1-2H3/t21-,24?,25-,27+,31?,32?,33?,34?,36?,37?,38-/m1/s1 CSVWQRLFFUNUND-JNWJSWPESA-N +0420_00052 C40H47N4O5 13.83 CC[C@]12CCC[N@@+]3(C1)CC[C@@]4([C@@]3(CC2)NC5=C4C=C6C(=C5)O[C@@]78[C@@H]9C[C@@H]\1[C@H](N7C2=CC=CC=C2[C@]8(C6=O)CCN9C/C1=C/C)C(=O)OC)O InChI=1S/C40H46N4O5/c1-4-24-22-42-16-14-37-27-9-6-7-10-30(27)43-33(35(46)48-3)25(24)20-32(42)40(37,43)49-31-21-29-28(19-26(31)34(37)45)38(47)15-18-44-17-8-11-36(5-2,23-44)12-13-39(38,44)41-29/h4,6-7,9-10,19,21,25,32-33,47H,5,8,11-18,20,22-23H2,1-3H3/p+1/t25-,32-,33-,36+,37-,38+,39-,40+,44-/m0/s1 CBBXXVJTZYTTBO-AGANHBKASA-O Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Pleiocarpaman alkaloids (CHEMONTID:0003762) NA (NA) NA (NA) NA (NA) +0420_00053 C19H26N2O 14.05 CC[C@@H]1CN2CCC3=C([C@@H]2C[C@@H]1CCO)NC4=CC=CC=C34 InChI=1S/C19H26N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h3-6,13-14,18,20,22H,2,7-12H2,1H3/t13-,14+,18+/m1/s1 KBMIVGVAJKVWBU-GLJUWKHASA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00054 C22H28N2O4 14.08 COC1=CC2=C(C=C1)C3=C(N2)[C@@H]4C[C@H]5[C@@H](CC[C@@H]([C@@H]5C(=O)OC)O)CN4CC3 InChI=1S/C22H28N2O4/c1-27-13-4-5-14-15-7-8-24-11-12-3-6-19(25)20(22(26)28-2)16(12)10-18(24)21(15)23-17(14)9-13/h4-5,9,12,16,18-20,23,25H,3,6-8,10-11H2,1-2H3/t12-,16-,18-,19-,20+/m0/s1 DBCVUIBEXPYXAJ-SDVLLTEKSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00055 C20H27N2O 14.23 C[N@@+]12CC[C@@H](C[C@H]1C3=C(CC2)C4=CC=CC=C4N3)[C@H](CO)C=C InChI=1S/C20H27N2O/c1-3-14(13-23)15-8-10-22(2)11-9-17-16-6-4-5-7-18(16)21-20(17)19(22)12-15/h3-7,14-15,19,21,23H,1,8-13H2,2H3/q+1/t14-,15-,19-,22-/m0/s1 MZLZYEQWGKCFKZ-STAGFUQPSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00056 C19H20N2O 14.24 C/C=C\1/CN([C@@H]2C(=C)[C@H]1CC(=O)C3=C2C4=CC=CC=C4N3)C InChI=1S/C19H20N2O/c1-4-12-10-21(3)19-11(2)14(12)9-16(22)18-17(19)13-7-5-6-8-15(13)20-18/h4-8,14,19-20H,2,9-10H2,1,3H3/b12-4-/t14-,19-/m1/s1 IIVNFAVESMLIIL-IULYYSJBSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0420_00057 C21H26N2O3 14.25 COC(=O)[C@@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 BLGXFZZNTVWLAY-DKJBZYCGSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00058 C22H26N2O3 14.25 C/C=C\1/CN2[C@H]3CC4=C(C2C[C@@H]1C3(CO)C(=O)OC)N(C5=CC=CC=C45)C InChI=1S/C22H26N2O3/c1-4-13-11-24-18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23(2)20(15)18/h4-8,16,18-19,25H,9-12H2,1-3H3/b13-4-/t16-,18?,19-,22?/m0/s1 IWEYXWIPVZEVPT-RAVRWMCNSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Macroline alkaloids (CHEMONTID:0003759) NA (NA) NA (NA) NA (NA) +0420_00059 C21H24N2O3 14.26 C/C=C/1\CN(C[C@@]2([C@H]1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C(=O)OC)C InChI=1S/C21H24N2O3/c1-4-13-11-23(2)12-21(20(25)26-3)10-15-14-7-5-6-8-17(14)22-19(15)18(24)9-16(13)21/h4-8,16,22H,9-12H2,1-3H3/b13-4+/t16-,21-/m0/s1 NFUNVPXUVUEVKF-CSUVEVHTSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ervatamia alkaloids (CHEMONTID:0003757) NA (NA) NA (NA) NA (NA) +0420_00060 C22H26N2O4 14.3 CC=C1CN2CC[C@@]34C5=C(C=CC(=C5)O)N([C@@]36[C@@H]2C[C@H]1C4(CO6)C(=O)OC)C InChI=1S/C22H26N2O4/c1-4-13-11-24-8-7-21-16-9-14(25)5-6-17(16)23(2)22(21)18(24)10-15(13)20(21,12-28-22)19(26)27-3/h4-6,9,15,18,25H,7-8,10-12H2,1-3H3/t15-,18+,20?,21+,22-/m1/s1 YILKZADAWNUTTB-LPYPRUTJSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00061 C19H22N2O 14.35 C/C=C\1/CN(C[C@@H]2[C@H]1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C InChI=1S/C19H22N2O/c1-3-12-10-21(2)11-13-8-16-14-6-4-5-7-17(14)20-19(16)18(22)9-15(12)13/h3-7,13,15,20H,8-11H2,1-2H3/b12-3-/t13-,15+/m1/s1 GCVROCDNUNQXAD-DFZYWPJISA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0420_00062 C17H16N2 14.36 CCC1=CN2CCC3=C4C=CC=CC4=NC3=C2C=C1 InChI=1S/C17H16N2/c1-2-12-7-8-16-17-14(9-10-19(16)11-12)13-5-3-4-6-15(13)18-17/h3-8,11H,2,9-10H2,1H3 DAGPUIPHACXCSU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolizines (CHEMONTID:0000222) NA (NA) NA (NA) NA (NA) +0420_00063 C40H48N4O3 14.42 CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N([C@@H](OC5)[C@@H]([C@H]6C[C@H]7C8=C(CCN7CC6=CC)C9=CC=CC=C9N8)C(=O)OC)C1=CC=CC=C41 InChI=1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3/t23-,27+,28+,29+,33+,34+,35-,37+,38+,40-/m1/s1 ISDWYSGTYITCHG-GAJRUYQJSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00064 C19H24N2O 14.43 CC[C@@H]1CN2CCC3=C([C@@H]2C[C@@H]1CC=O)NC4=CC=CC=C34 InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h3-6,10,13-14,18,20H,2,7-9,11-12H2,1H3/t13-,14+,18+/m1/s1 DSEOMGZLHGEUMX-GLJUWKHASA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00065 C29H30N4 14.53 CCC1CN2CCC3=C([C@@H]2C[C@@H]1CC4=NC=CC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37 InChI=1S/C29H30N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-11,13,18-19,27,31-32H,2,12,14-17H2,1H3/t18?,19-,27-/m0/s1 QODPASWLKWJHBB-PTORSQSXSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00066 C21H24N2O4 14.62 C/C=C/1\CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)(CO)C(=O)OC InChI=1S/C21H24N2O4/c1-3-12-10-23-16-8-14(12)19(11-24,18(25)26-2)20-9-17(23)27-21(16,20)22-15-7-5-4-6-13(15)20/h3-7,14,16-17,22,24H,8-11H2,1-2H3/b12-3+/t14-,16-,17-,19-,20-,21-/m0/s1 MPNPJQYCBQXPGW-XYOKBCDHSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00067 C40H48N4O3 14.66 CC[C@]12CCCN(C1)CCC3=C(CC2)NC4=C3C=C5C[C@@]67CCN8C/C(=C/C)/[C@H]9C[C@@H]8[C@@]6(N([C@@H]9C(=O)OC)C1=CC=CC=C71)OC5=C4 InChI=1S/C40H48N4O3/c1-4-25-23-43-18-15-39-22-26-19-29-27-12-17-42-16-8-13-38(5-2,24-42)14-11-31(27)41-32(29)21-34(26)47-40(39)35(43)20-28(25)36(37(45)46-3)44(40)33-10-7-6-9-30(33)39/h4,6-7,9-10,19,21,28,35-36,41H,5,8,11-18,20,22-24H2,1-3H3/b25-4-/t28-,35-,36+,38-,39-,40-/m1/s1 FXNSZAOKKBWFLU-ZFNFFTCCSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Pleiocarpaman alkaloids (CHEMONTID:0003762) NA (NA) NA (NA) NA (NA) +0420_00068 C19H20N2O 14.71 CC=C1CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=CC=CC=C45)C=O InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/t13-,15+,17-,18-/m0/s1 MHASSCPGKAMILD-DHXZDTOLSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Macroline alkaloids (CHEMONTID:0003759) NA (NA) NA (NA) NA (NA) +0420_00069 C21H26N2O3 14.73 CC[C@@H]1CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@H]2C(=O)OC)NC4=CC=CC=C34)C InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14+,17+,19-/m1/s1 FFVRRQMGGGTQRH-MSPRAJMNSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Vobasan alkaloids (CHEMONTID:0002744) NA (NA) NA (NA) NA (NA) +0420_00070 C30H36N4 14.74 CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1C[C@H]4C5=C(CCN4C)C6=CC=CC=C6N5)NC7=CC=CC=C37 InChI=1S/C30H36N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h4-11,19-20,27-28,31-32H,3,12-18H2,1-2H3/t19-,20-,27-,28-/m0/s1 QMPMOSMXZGIBBR-DXBSEXLMSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00071 C30H34N4 14.8 CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4C5=C(CCN4C[C@@H]3C=C)C6=CC=CC=C6N5)NC7=CC=CC=C27 InChI=1S/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3/t19-,20-,27-,28-/m0/s1 JICXOAIUPFUZPK-DXBSEXLMSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00072 C20H25N2O 14.82 C/C=C\1/C[N+]2(CCC3=C4[C@@H]2C[C@@H]1C(N4C5=CC=CC=C35)CO)C InChI=1S/C20H25N2O/c1-3-13-11-22(2)9-8-15-14-6-4-5-7-17(14)21-18(12-23)16(13)10-19(22)20(15)21/h3-7,16,18-19,23H,8-12H2,1-2H3/q+1/b13-3-/t16-,18?,19-,22?/m0/s1 HFLUPWJGJPYITM-GTGFZELSSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Pleiocarpaman alkaloids (CHEMONTID:0003762) NA (NA) NA (NA) NA (NA) +0420_00073 C21H24N2O3 14.82 CC[C@]1(C[C@]23[C@@H]1N4CC[C@@]5(C4C2)C6=CC=CC=C6NC5=C3C(=O)OC)O InChI=1S/C21H24N2O3/c1-3-20(25)11-19-10-14-21(8-9-23(14)18(19)20)12-6-4-5-7-13(12)22-16(21)15(19)17(24)26-2/h4-7,14,18,22,25H,3,8-11H2,1-2H3/t14?,18-,19+,20+,21-/m0/s1 RWIBVEZSMNDHAB-VQAUZTJOSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00074 C20H26N2O2 14.9 C[C@@H]([C@@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)O InChI=1S/C20H26N2O2/c1-11(23)15-7-12-8-17-19-14(5-6-22(10-12)20(15)17)16-9-13(24-2)3-4-18(16)21-19/h3-4,9,11-12,15,17,20-21,23H,5-8,10H2,1-2H3/t11-,12-,15-,17-,20-/m0/s1 QLSITYRYHBQHBY-MHUVELHISA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00075 C21H24N2O3 14.91 C/C=C\1/CN2[C@H]3C[C@@]45[C@H](C2C[C@@H]1C3([C@H]4O)C(=O)OC)NC6=CC=CC=C56 InChI=1S/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/b11-3-/t13-,15?,16-,17-,18-,20+,21?/m0/s1 RLUORQGMBKDXPO-UAPZWEKESA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00076 C21H26N2O3 14.99 CC[C@@H]1CN(C[C@@]2([C@H]1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C(=O)OC)C InChI=1S/C21H26N2O3/c1-4-13-11-23(2)12-21(20(25)26-3)10-15-14-7-5-6-8-17(14)22-19(15)18(24)9-16(13)21/h5-8,13,16,22H,4,9-12H2,1-3H3/t13-,16+,21+/m1/s1 METLQVFFFUYXNT-QTPGKHNVSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ervatamia alkaloids (CHEMONTID:0003757) NA (NA) NA (NA) NA (NA) +0420_00077 C40H46N4O2 15.01 C/C=C\1/CN2CC[C@@]34CN5C6=C(C=CC=C6[C@@]37[C@@H]2C[C@@H]1[C@H](N7C8=CC=CC=C48)C(=O)OC)[C@@]91[C@]52CC[C@@]3([C@H]2C)[C@@H]9N(CCC3)CC1 InChI=1S/C40H46N4O2/c1-4-25-22-42-19-16-37-23-43-33-28(38-17-20-41-18-8-13-36(35(38)41)14-15-39(38,43)24(36)2)10-7-11-29(33)40(37)31(42)21-26(25)32(34(45)46-3)44(40)30-12-6-5-9-27(30)37/h4-7,9-12,24,26,31-32,35H,8,13-23H2,1-3H3/b25-4-/t24-,26+,31+,32+,35+,36+,37+,38-,39-,40-/m1/s1 NHYWHOQGRJLYBG-ZPMBQDCHSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Pleiocarpaman alkaloids (CHEMONTID:0003762) NA (NA) NA (NA) NA (NA) +0420_00078 C19H26N2 15.05 CC[C@]12CCCN(C1)CCC3=C(CC2)NC4=CC=CC=C34 InChI=1S/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3/t19-/m1/s1 FDNDLNFGITWTOZ-LJQANCHMSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Quebrachamine alkaloids (CHEMONTID:0002757) NA (NA) NA (NA) NA (NA) +0420_00079 C22H26N2O3 15.06 CN1C2=CC=CC=C2C34[C@]15CC[C@@]6([C@@H]3N(CCC6)C(=O)C4)C[C@H]5C(=O)OC InChI=1S/C22H26N2O3/c1-23-16-7-4-3-6-14(16)21-13-17(25)24-11-5-8-20(19(21)24)9-10-22(21,23)15(12-20)18(26)27-2/h3-4,6-7,15,19H,5,8-13H2,1-2H3/t15-,19-,20+,21?,22+/m0/s1 MZNKKVMOBDPECG-VWPMZRFWSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidofractine alkaloids (CHEMONTID:0003755) NA (NA) NA (NA) NA (NA) +0420_00080 C43H54N4O6 15.07 CC[C@H]1C[C@H]2CC3([C@H]1N(C2O)CCC4=C3NC5=C4C=CC(=C5[C@@H]6C[C@H]7[C@@H](CN([C@H](C7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)OC)[C-]=[O+]OC InChI=1S/C43H54N4O6/c1-7-23-17-25-20-43(22-53-52-6)39-28(15-16-47(40(23)43)41(25)48)27-13-14-34(50-4)36(38(27)45-39)31-18-29-24(8-2)21-46(3)33(35(29)42(49)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h9-14,23-25,29,31,33,35,40-41,44-45,48H,7-8,15-21H2,1-6H3/t23-,24+,25-,29-,31-,33-,35?,40-,41?,43?/m0/s1 RSGGBTKQVAPKCH-XTTXCQITSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00081 C21H26N2O3 15.2 COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1 BLGXFZZNTVWLAY-SCYLSFHTSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00082 C38H39N4O 15.2 C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]5[C@@H]3N(C=C([C@H]5O)[C@H]\6CC7=[N+](C/C6=C/C)C=CC8=C7NC9=CC=CC=C89)C1=CC=CC=C41 InChI=1S/C38H38N4O/c1-3-22-19-40-15-13-25-24-9-5-7-11-30(24)39-35(25)32(40)17-26(22)28-21-42-31-12-8-6-10-29(31)38-14-16-41-20-23(4-2)27(18-33(38)41)34(36(28)43)37(38)42/h3-13,15,21,26-27,33-34,36-37,43H,14,16-20H2,1-2H3/p+1/b22-3?,23-4-/t26-,27-,33-,34-,36+,37-,38+/m0/s1 INVOSXVUPRCXKV-BNKROVLNSA-O Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00083 C40H48N4O2 15.28 CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)[C@H]6C[C@@H]7C([C@@H](CC8=C6NC9=CC=CC=C89)N(CC7=CC)C)C(=O)OC InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/t22-,23-,29-,30+,32-,35+,36?,39-/m0/s1 MTARGWPMLJBYNG-UJZANQMYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00084 C42H42N4O2 15.32 CC=C1CN2CCC34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N(C6=CC=CC=C46)C(=O)C(=C5)C7CC89[C@H]1N7CC(=CC)[C@H](C1)[C@H]1[C@@H]8N(C(=O)C=C1)C1=CC=CC=C91 InChI=1S/C42H42N4O2/c1-3-23-21-43-16-15-41-30-9-5-8-12-33(30)46-39(41)28(27(23)18-35(41)43)17-29(40(46)48)34-20-42-31-10-6-7-11-32(31)45-37(47)14-13-25(38(42)45)26-19-36(42)44(34)22-24(26)4-2/h3-14,17,25-28,34-36,38-39H,15-16,18-22H2,1-2H3/t25-,26-,27-,28-,34?,35-,36-,38-,39-,41?,42?/m0/s1 VCDMHIARBYKHSB-CBYDNGFISA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00085 C21H24N2O3 15.32 C/C=C\1/CN([C@@H]2CC3=C(C(=O)C[C@@H]1C2C(=O)OC)NC4=CC=CC=C34)C InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17+,19?/m0/s1 TYPMTMPLTVSOBU-BGUKETDVSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Vobasan alkaloids (CHEMONTID:0002744) NA (NA) NA (NA) NA (NA) +0420_00086 C19H24N2 15.34 CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45 InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13+,16+,19+/m1/s1 LRLCVRYKAFDXKU-YGOSVGOTSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00087 C42H42N4O3 15.35 C/C=C\1/CN2[C@H]3C[C@@H]1C4=CCC(=O)N5[C@@H]4[C@]3(C[C@@H]2C6=C[C@H]7[C@H]\8C[C@H]9[C@@]1([C@H]7N(C6=O)C2=CC=CC=C21)CCN9C/C8=C/CO)C1=CC=CC=C15 InChI=1S/C42H42N4O3/c1-2-23-22-44-34(20-42-31-8-4-5-9-32(31)45-37(48)12-11-25(38(42)45)26(23)19-36(42)44)29-17-28-27-18-35-41(14-15-43(35)21-24(27)13-16-47)30-7-3-6-10-33(30)46(39(28)41)40(29)49/h2-11,13,17,26-28,34-36,38-39,47H,12,14-16,18-22H2,1H3/b23-2-,24-13?/t26-,27-,28-,34+,35-,36-,38-,39-,41+,42+/m0/s1 WGKQKBZVYLWPHU-MDFSDWQNSA-N +0420_00088 C20H22N2O3 15.35 C/C=C/1\[C@@H]2[C@@]34CC[N@@+]2(CCC1C(=C3NC5=CC=CC=C45)C(=O)OC)[O-] InChI=1S/C20H22N2O3/c1-3-12-13-8-10-22(24)11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)25-2/h3-7,13,18,21H,8-11H2,1-2H3/b12-3-/t13?,18-,20-,22-/m1/s1 VSVUYWHJSOBUDT-BFPRUOFYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00089 C30H31N4 15.48 C/C=C\1/C[N+]2(CCC3=C([C@@H]2C[C@@H]1CC4=NC=CC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37)C InChI=1S/C30H31N4/c1-3-19-18-34(2)15-13-24-22-9-5-7-11-26(22)33-30(24)28(34)17-20(19)16-27-29-23(12-14-31-27)21-8-4-6-10-25(21)32-29/h3-12,14,20,28,32-33H,13,15-18H2,1-2H3/q+1/b19-3-/t20-,28-,34?/m0/s1 QCLXHLAQWSKUQF-MPMWDDIASA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00090 C42H42N4O3 15.55 C/C=C\1/CN2[C@H]3C[C@@H]1C4=CCC(=O)N5[C@@H]4[C@]3(C[C@@H]2[C@H]6[C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15 InChI=1S/C42H42N4O3/c1-2-22-21-44-31(19-42-28-8-4-5-9-29(28)45-34(47)12-11-24(38(42)45)25(22)17-33(42)44)36-37-35-26-18-32-41(14-15-43(32)20-23(26)13-16-49-37)27-7-3-6-10-30(27)46(39(35)41)40(36)48/h2-11,13,25-26,31-33,35-39H,12,14-21H2,1H3/b22-2-/t25-,26-,31+,32-,33-,35-,36-,37+,38-,39-,41+,42+/m0/s1 PXWJNFJRUYWQOX-DSNAYJLUSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00091 C20H22N2O2 15.64 C/C=C\1/C[N+]2([C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=CC=CC=C45)C(=O)[O-])C InChI=1S/C20H22N2O2/c1-3-11-10-22(2)16-9-14-12-6-4-5-7-15(12)21-19(14)17(22)8-13(11)18(16)20(23)24/h3-7,13,16-18,21H,8-10H2,1-2H3/b11-3-/t13-,16-,17-,18?,22?/m0/s1 JCECAVUEIWGKAR-IFQRIBKDSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Macroline alkaloids (CHEMONTID:0003759) NA (NA) NA (NA) NA (NA) +0420_00092 C23H28N2O6 15.75 C[C@H]1[C@@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC(=C(C=C5NC4=O)OC)OC InChI=1S/C23H28N2O6/c1-12-14-10-25-6-5-23(20(25)7-13(14)15(11-31-12)21(26)30-4)16-8-18(28-2)19(29-3)9-17(16)24-22(23)27/h8-9,11-14,20H,5-7,10H2,1-4H3,(H,24,27)/t12-,13-,14-,20-,23+/m0/s1 QIZNWMMOECVGAP-GHTUMPRVSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indolizidines (CHEMONTID:0000251) NA (NA) NA (NA) NA (NA) +0420_00093 C32H36N2O8 15.76 C/C=C\1/CN2[C@H]3C[C@@H]1C4([C@@H]2CC5([C@@H]3N(C6=C5C=C(C=C6)O)C)[C@@H]4OC(=O)C7=CC(=C(C(=C7)OC)OC)OC)C(=O)OC InChI=1S/C32H36N2O8/c1-7-16-15-34-22-13-19(16)32(30(37)41-6)25(34)14-31(20-12-18(35)8-9-21(20)33(2)27(22)31)29(32)42-28(36)17-10-23(38-3)26(40-5)24(11-17)39-4/h7-12,19,22,25,27,29,35H,13-15H2,1-6H3/b16-7-/t19-,22-,25-,27+,29-,31?,32?/m0/s1 QZYBQHBBKYUFTE-JBLJBMSWSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00094 C40H45N4O3 15.81 CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N([C@@H](OC5)[C@@H]([C@H]6CC7=[N+](CC6=CC)C=CC8=C7NC9=CC=CC=C89)C(=O)OC)C1=CC=CC=C41 InChI=1S/C40H44N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-14,16,23,27-29,34-35,37-38H,4,15,17-22H2,1-3H3/p+1/t23-,27+,28+,29+,34+,35-,37+,38+,40-/m1/s1 NTYUVNILMFXXRA-GGMSPVPASA-O Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00095 C20H26N2O2 15.89 CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4C InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1 CJDRUOGAGYHKKD-HEFSZTOGSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ajmaline-sarpagine alkaloids (CHEMONTID:0001794) NA (NA) NA (NA) NA (NA) +0420_00096 C20H26N2O2 15.95 C[C@H]1[C@@H]2CN(CC[C@]34[C@H]([C@@H]([C@H]2CC3=O)CO1)NC5=CC=CC=C45)C InChI=1S/C20H26N2O2/c1-12-14-10-22(2)8-7-20-16-5-3-4-6-17(16)21-19(20)15(11-24-12)13(14)9-18(20)23/h3-6,12-15,19,21H,7-11H2,1-2H3/t12-,13-,14-,15+,19-,20+/m0/s1 WJNDCLTZZJQWQW-IOKXVFATSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00097 C40H46N4O4 15.99 CC[C@]12CC[C@]34[C@H]1N(CC[C@H]3C5=C(N4)C=CC(=C5)[C@H]6[C@@H]7[C@@H](O7)[C@]8(CC(=C9[C@@]1([C@H]8N6CC1)C1=CC=CC=C1N9)C(=O)OC)CC)C[C@@H]1[C@H]2O1 InChI=1S/C40H46N4O4/c1-4-37-13-14-40-24(12-16-43(36(37)40)20-28-32(37)47-28)22-18-21(10-11-26(22)42-40)29-30-33(48-30)38(5-2)19-23(34(45)46-3)31-39(15-17-44(29)35(38)39)25-8-6-7-9-27(25)41-31/h6-11,18,24,28-30,32-33,35-36,41-42H,4-5,12-17,19-20H2,1-3H3/t24-,28+,29-,30+,32+,33+,35-,36-,37+,38+,39-,40+/m0/s1 IMSLQOWUUQQNOC-HQNYPCIYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidospermatan-type alkaloids (CHEMONTID:0002755) NA (NA) NA (NA) NA (NA) +0420_00098 C23H28N2O4 16 C/C=C/1\CN(CC[C@]23[C@@H]4[C@@H]([C@H]1CC2=O)CO[C@@H](C(=O)N4C5=CC=CC=C35)OC)C InChI=1S/C23H28N2O4/c1-4-14-12-24(2)10-9-23-17-7-5-6-8-18(17)25-20(23)16(15(14)11-19(23)26)13-29-22(28-3)21(25)27/h4-8,15-16,20,22H,9-13H2,1-3H3/b14-4+/t15-,16+,20-,22-,23+/m0/s1 MHRUSPYZNNVVHC-OUVZHCRSSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00099 C42H42N4O2 16.03 C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N(C6=CC=CC=C46)C(=O)C(=C5)[C@H]7C[C@@]89[C@H]1N7C/C(=C/C)/[C@H](C1)C1=CCC(=O)N([C@@H]18)C1=CC=CC=C91 InChI=1S/C42H42N4O2/c1-3-23-21-43-16-15-41-30-9-5-8-12-33(30)46-39(41)28(27(23)18-35(41)43)17-29(40(46)48)34-20-42-31-10-6-7-11-32(31)45-37(47)14-13-25(38(42)45)26-19-36(42)44(34)22-24(26)4-2/h3-13,17,26-28,34-36,38-39H,14-16,18-22H2,1-2H3/b23-3-,24-4-/t26-,27-,28-,34+,35-,36-,38-,39-,41+,42+/m0/s1 YUHHQTGJEOQYDV-RARADXCZSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00100 C20H24N2O2 16.07 C/C=C(/C=O)\[C@H]1C[C@@H](N2C3=CC=CC=C3C4=C2C(C1)N(CC4)C)O InChI=1S/C20H24N2O2/c1-3-13(12-23)14-10-18-20-16(8-9-21(18)2)15-6-4-5-7-17(15)22(20)19(24)11-14/h3-7,12,14,18-19,24H,8-11H2,1-2H3/b13-3-/t14-,18?,19+/m1/s1 LGSDYQBPJKYJCT-UZMQUIQSSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00101 C21H24N2O2 16.11 CCC1=CC2C[C@@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13?,19-,21-/m1/s1 CMKFQVZJOWHHDV-BTSGLNRLSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00102 C23H30N2O5 16.12 CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)O InChI=1S/C23H30N2O5/c1-28-13-4-5-14-15-6-7-25-11-12-8-19(26)22(29-2)20(23(27)30-3)16(12)10-18(25)21(15)24-17(14)9-13/h4-5,9,12,16,18-20,22,24,26H,6-8,10-11H2,1-3H3/t12-,16+,18-,19-,20+,22+/m1/s1 MDJQWFFIUHUJSB-UQVJXISSSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00103 C20H22N2O2 16.17 C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=CC=CC=C45)C(=O)OC InChI=1S/C20H22N2O2/c1-3-11-10-22-16-9-14-12-6-4-5-7-15(12)21-19(14)17(22)8-13(11)18(16)20(23)24-2/h3-7,13,16-18,21H,8-10H2,1-2H3/b11-3-/t13-,16-,17-,18+/m0/s1 VXRAIAAMNNTQES-ZXUZAAEDSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Macroline alkaloids (CHEMONTID:0003759) NA (NA) NA (NA) NA (NA) +0420_00104 C38H44N4 16.27 CC[C@H]1C[C@H]2C[C@]3(CC4=C5[C@]6(CCN7C6C[C@H]4[C@H](C7)CC)C8=CC=CC=C8N5C3)C9=NC3=CC=CC=C3[C@]93C2N1CC3 InChI=1S/C38H44N4/c1-3-23-21-40-15-13-37-29-10-6-8-12-31(29)42-22-36(20-27(34(37)42)26(23)18-32(37)40)19-24-17-25(4-2)41-16-14-38(33(24)41)28-9-5-7-11-30(28)39-35(36)38/h5-12,23-26,32-33H,3-4,13-22H2,1-2H3/t23-,24-,25-,26-,32?,33?,36+,37+,38+/m0/s1 BPPDUZFXSHMETQ-QRDWOSGVSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00105 C20H26N2O4 16.28 CC[C@@H]1[C@@H]2C[C@@H]3[C@]4(C[C@@H]([C@H]2CO3)N1)C5=C(C=C(C=C5)OC)N(C4=O)OC InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/t12-,13+,15-,16+,18-,20+/m1/s1 RIHQHYIWKHVLRH-XKTBTPLDSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Gelsemium alkaloids (CHEMONTID:0003758) NA (NA) NA (NA) NA (NA) +0420_00106 C43H54N4O6 16.28 CC[C@@H]1C[C@@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)[C@]6(C[C@H]7[C@@H](CN([C@H](C7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)O)OC)C(=O)OC InChI=1S/C43H54N4O6/c1-7-24-15-23-19-42(41(49)53-6)37-27(13-14-47(21-23)39(24)42)28-16-31(35(51-4)18-33(28)45-37)43(50)20-30-25(8-2)22-46(3)34(36(30)40(48)52-5)17-29-26-11-9-10-12-32(26)44-38(29)43/h9-12,16,18,23-25,30,34,36,39,44-45,50H,7-8,13-15,17,19-22H2,1-6H3/t23-,24-,25-,30+,34+,36?,39-,42+,43+/m1/s1 WSXQQVWDFOHOIB-DKQJEFSASA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00107 C23H30N2O4 16.3 CC[C@H]1C[C@H]2C[C@@]3(C1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)OC)C(=O)OC InChI=1S/C23H30N2O4/c1-5-14-8-13-11-23(22(26)29-4)20-15(6-7-25(12-13)21(14)23)16-9-18(27-2)19(28-3)10-17(16)24-20/h9-10,13-14,21,24H,5-8,11-12H2,1-4H3/t13-,14-,21?,23+/m0/s1 DUFLXLVGASPEMV-AUCSZEOUSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00108 C22H26N2O3 16.3 C/C=C\1/CN([C@H]2CC3=C(C(=O)CC1C2C(=O)OC)N(C4=CC=CC=C34)C)C InChI=1S/C22H26N2O3/c1-5-13-12-23(2)18-10-16-14-8-6-7-9-17(14)24(3)21(16)19(25)11-15(13)20(18)22(26)27-4/h5-9,15,18,20H,10-12H2,1-4H3/b13-5-/t15?,18-,20?/m0/s1 MGXLBYVOYDYHHV-VUQLXGDCSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Vobasan alkaloids (CHEMONTID:0002744) NA (NA) NA (NA) NA (NA) +0420_00109 C42H42N4O3 16.33 C/C=C\1/CN2[C@H]3C[C@@H]1C4C=CC(=O)N5[C@@H]4[C@]3(C[C@@H]2[C@H]6[C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15 InChI=1S/C42H42N4O3/c1-2-22-21-44-31(19-42-28-8-4-5-9-29(28)45-34(47)12-11-24(38(42)45)25(22)17-33(42)44)36-37-35-26-18-32-41(14-15-43(32)20-23(26)13-16-49-37)27-7-3-6-10-30(27)46(39(35)41)40(36)48/h2-13,24-26,31-33,35-39H,14-21H2,1H3/b22-2-/t24?,25-,26-,31+,32-,33-,35-,36-,37+,38-,39-,41+,42+/m0/s1 LYRBFJCNZKRZPT-SGGJILAYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00110 C22H28N2O4 16.43 CC[C@H]1CN2CC[C@]3([C@@H]2C[C@@H]1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/t14-,15-,19-,22+/m0/s1 DAXYUDFNWXHGBE-OFFWNCNGSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indolizidines (CHEMONTID:0000251) NA (NA) NA (NA) NA (NA) +0420_00111 C21H24N2O4 16.49 C/C=C\1/CN2CC[C@@]3(C4=CC=CC=C4N5[C@@]3([C@@H]2C[C@@H]1C(=C5)C(=O)OC)O)O InChI=1S/C21H24N2O4/c1-3-13-11-22-9-8-20(25)16-6-4-5-7-17(16)23-12-15(19(24)27-2)14(13)10-18(22)21(20,23)26/h3-7,12,14,18,25-26H,8-11H2,1-2H3/b13-3-/t14-,18-,20-,21-/m0/s1 ABALGCGSAUWIRD-AQENENKKSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00112 C21H30N2O3 16.6 CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1CCO)NC4=CC(=C(C=C34)OC)OC InChI=1S/C21H30N2O3/c1-4-13-12-23-7-5-15-16-10-19(25-2)20(26-3)11-17(16)22-21(15)18(23)9-14(13)6-8-24/h10-11,13-14,18,22,24H,4-9,12H2,1-3H3/t13-,14-,18-/m0/s1 CMGYMWAXDJQKLJ-DEYYWGMASA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00113 C29H34N4 16.62 CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37 InChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/t18-,19-,26+,27-/m0/s1 BYHWAEAVIGYEBJ-QJTMEEEXSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00114 C29H28N4O 16.64 C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1CC4=NC=CC5=C4NC6=C5C=C(C=C6)O)NC7=CC=CC=C37 InChI=1S/C29H28N4O/c1-2-17-16-33-12-10-22-20-5-3-4-6-24(20)32-29(22)27(33)14-18(17)13-26-28-21(9-11-30-26)23-15-19(34)7-8-25(23)31-28/h2-9,11,15,18,27,31-32,34H,10,12-14,16H2,1H3/b17-2-/t18-,27-/m0/s1 UXVNNVWPICKMTE-JKCZZUPASA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00115 C19H24N2O 16.68 C=C[C@H]1CN2CC[C@H]1C[C@H]2C3=C(C4=CC=CC=C4N3)CCO InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18-/m0/s1 YAUKSCGKZYUZRH-DEYYWGMASA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0420_00116 C22H26N2O3 16.7 CO/C=C(\[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3)/C(=O)OC InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20-/m0/s1 TZUGIFAYWNNSAO-XPOGPMDLSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00117 C42H46N4O6 16.7 CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C(=C5)[C@H]6C=C[C@]7(CC(=C8[C@@]9([C@H]7N6CC9)C1=C(N8)C(=CC=C1)O)C(=O)OC)CC)O)C(=O)OC InChI=1S/C42H46N4O6/c1-5-39-12-8-16-45-17-14-42(37(39)45)27-19-23(31(48)20-28(27)43-33(42)24(21-39)35(49)51-3)29-11-13-40(6-2)22-25(36(50)52-4)34-41(15-18-46(29)38(40)41)26-9-7-10-30(47)32(26)44-34/h7-13,19-20,29,37-38,43-44,47-48H,5-6,14-18,21-22H2,1-4H3/t29-,37+,38+,39+,40+,41+,42+/m1/s1 GLWALLILRDRCHZ-BXAZNEECSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Plumeran-type alkaloids (CHEMONTID:0002672) NA (NA) NA (NA) NA (NA) +0420_00118 C19H21N2O 16.74 C/C=C\1/C[N+]2=C(CC1CCO)C3=C(C=C2)C4=CC=CC=C4N3 InChI=1S/C19H20N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-7,9,14,22H,8,10-12H2,1H3/p+1/b13-2- ICJZOHPEKMAUGQ-SILLCRNTSA-O Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00119 C21H24N2O4 16.74 C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)(CO)C(=O)OC InChI=1S/C21H24N2O4/c1-3-12-10-23-16-8-14(12)19(11-24,18(25)26-2)20-9-17(23)27-21(16,20)22-15-7-5-4-6-13(15)20/h3-7,14,16-17,22,24H,8-11H2,1-2H3/b12-3-/t14-,16-,17-,19?,20-,21-/m0/s1 MPNPJQYCBQXPGW-SRTHRBEQSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00120 C22H24N2O3 16.76 COC1=CC2=C(C=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5 InChI=1S/C22H24N2O3/c1-26-13-2-3-15-16(8-13)24-19(25)10-17-20-14-9-18-22(15,21(20)24)5-6-23(18)11-12(14)4-7-27-17/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1 CAPUGADOGHKUQS-JPPAUQSISA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Strychnos alkaloids (CHEMONTID:0002749) NA (NA) NA (NA) NA (NA) +0420_00121 C22H28N2O3 16.76 CC[C@H]1C[C@@H]2CC3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14+,20+,22?/m1/s1 MMAYTCMMKJYIAM-HRAXFBLQSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00122 C22H28N2O3 16.78 CC[C@@H]1CN2CCC3=C([C@@H]2C[C@@H]1C(=COC)C(=O)OC)NC4=CC=CC=C34 InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/t14-,17+,20+/m1/s1 NMLUOJBSAYAYEM-LIVBEALHSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00123 C21H26N2O2 16.85 CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14-,19-,21+/m0/s1 NVVDQMVGALBDGE-KSWFMABOSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00124 C44H54N4O6 16.9 C/C=C/1\CN2CC[C@@]34C2(CC[C@@H]1[C@H]3C(=O)OC)N(C5=C4C=C(C(=C5)C6=CC7=C(C=C6OC)N([C@@H]8[C@@]79CCN1C8C[C@H]([C@@H]9C(=O)OC)/C(=C\C)/C1)C)OC)C InChI=1S/C44H54N4O6/c1-9-24-22-47-15-13-42-30-17-28(36(52-6)21-32(30)45(3)39(42)34(47)18-27(24)37(42)40(49)53-7)29-19-33-31(20-35(29)51-5)43-14-16-48-23-25(10-2)26(38(43)41(50)54-8)11-12-44(43,48)46(33)4/h9-10,17,19-21,26-27,34,37-39H,11-16,18,22-23H2,1-8H3/b24-9-,25-10+/t26-,27-,34?,37+,38-,39-,42-,43-,44?/m0/s1 CVXODHBTCATAHB-VGGVLDFZSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00125 C27H34N2O9 16.96 COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1 XBAMJZTXGWPTRM-NTXHKPOFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) NA (NA) NA (NA) +0420_00126 C23H28N2O5 17.02 C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC(=C(C=C45)OC)OC InChI=1S/C23H28N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11-12,14,16,19,24H,5-7,10H2,1-4H3/t12-,14-,16-,19+/m0/s1 FGWJRZQNNZVCHR-BCRCDCHUSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00127 C23H28N2O5 17.16 COC(=O)[C@@H]1C[C@]23CCC[N+]4([C@@H]2C5([C@]1(CC3)N(C6=CC=CC=C65)C(=O)OC)CC4)[O-] InChI=1S/C23H28N2O5/c1-29-18(26)16-14-21-8-5-12-25(28)13-11-22(19(21)25)15-6-3-4-7-17(15)24(20(27)30-2)23(16,22)10-9-21/h3-4,6-7,16,19H,5,8-14H2,1-2H3/t16-,19-,21+,22?,23+,25?/m0/s1 LUMKFAALHXMJDY-QWDSGGSMSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidofractine alkaloids (CHEMONTID:0003755) NA (NA) NA (NA) NA (NA) +0420_00128 C22H28N2O2 17.23 CN1C2=CC=CC=C2C34[C@]15CC[C@@]6([C@@H]3N(CCC6)CC4)C[C@H]5C(=O)OC InChI=1S/C22H28N2O2/c1-23-17-7-4-3-6-15(17)21-11-13-24-12-5-8-20(19(21)24)9-10-22(21,23)16(14-20)18(25)26-2/h3-4,6-7,16,19H,5,8-14H2,1-2H3/t16-,19-,20+,21?,22+/m0/s1 RRVQWUQWPISZCH-AJYWNGDCSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidofractine alkaloids (CHEMONTID:0003755) NA (NA) NA (NA) NA (NA) +0420_00129 C23H26N2O5 17.32 CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)(COC(=O)C)C(=O)OC InChI=1S/C23H26N2O5/c1-4-14-11-25-18-9-16(14)21(20(27)28-3,12-29-13(2)26)22-10-19(25)30-23(18,22)24-17-8-6-5-7-15(17)22/h4-8,16,18-19,24H,9-12H2,1-3H3 DXTJMQCRVFWNBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00130 C41H48N4O4 17.38 C/C=C\1/CN2CC[C@@]34CC5C6CC7C8=C(CC(C6CO[C@@]5(O[C@@]39[C@@H]2C[C@@H]1[C@H](N9C1=CC=CC=C41)C(=O)OC)C)N7C)C1=CC=CC=C1N8C InChI=1S/C41H48N4O4/c1-6-23-21-44-16-15-40-20-30-26-17-34-36-27(24-11-7-9-13-31(24)43(36)4)18-33(42(34)3)28(26)22-48-39(30,2)49-41(40)35(44)19-25(23)37(38(46)47-5)45(41)32-14-10-8-12-29(32)40/h6-14,25-26,28,30,33-35,37H,15-22H2,1-5H3/b23-6-/t25-,26?,28?,30?,33?,34?,35-,37-,39+,40-,41-/m0/s1 XXNYZYBYNFRERU-UILZBOIPSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Pleiocarpaman alkaloids (CHEMONTID:0003762) NA (NA) NA (NA) NA (NA) +0420_00131 C20H22N2O2 17.46 C/C=C\1/CN2CCC3=C4[C@@H]2C[C@@H]1[C@H](N4C5=CC=CC=C35)C(=O)OC InChI=1S/C20H22N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,15,17,19H,8-11H2,1-2H3/b12-3-/t15-,17-,19-/m0/s1 NTMOAQDHNZYZMZ-QWCNWJGKSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Pleiocarpaman alkaloids (CHEMONTID:0003762) NA (NA) NA (NA) NA (NA) +0420_00132 C19H26N2O 17.49 CC[C@]12CCCN[C@H]1N3C(=C(C4=CC=CC=C43)CCO)CC2 InChI=1S/C19H26N2O/c1-2-19-10-5-12-20-18(19)21-16-7-4-3-6-14(16)15(9-13-22)17(21)8-11-19/h3-4,6-7,18,20,22H,2,5,8-13H2,1H3/t18-,19+/m0/s1 CGWKMDYVWRDDRF-RBUKOAKNSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazanaphthalenes (CHEMONTID:0004788) Naphthyridines (CHEMONTID:0001857) NA (NA) NA (NA) +0420_00133 C43H52N4O5 17.52 CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@@H]7C([C@@H](CC8=C6NC9=CC=CC=C89)N(CC7=CC)C)C(=O)OC)C(=O)OC InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/t23-,24-,28-,31+,35+,37?,40-,43+/m0/s1 VCMIRXRRQJNZJT-VRMHCKLLSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00134 C21H24N2O3 17.54 C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45 InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 GRTOGORTSDXSFK-XJTZBENFSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00135 C34H38N2O7 17.77 C/C=C\1/CN2[C@H]3C[C@@H]1C4([C@@H]2CC5([C@@H]3N(C6=CC=CC=C65)C)[C@@H]4OC(=O)/C=C/C7=CC(=C(C(=C7)OC)OC)OC)C(=O)OC InChI=1S/C34H38N2O7/c1-7-20-18-36-24-16-22(20)34(32(38)42-6)27(36)17-33(21-10-8-9-11-23(21)35(2)30(24)33)31(34)43-28(37)13-12-19-14-25(39-3)29(41-5)26(15-19)40-4/h7-15,22,24,27,30-31H,16-18H2,1-6H3/b13-12+,20-7-/t22-,24-,27-,30+,31-,33?,34?/m0/s1 MMWULTFKKMQANL-HERIOXFGSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00136 C43H52N4O4 17.96 CN1C2=C(C=C(C=C2)CC3=CC4=C(C=C3)N[C@]56[C@]47CCN8[C@H]7[C@](CCC8)(CC5)CC6C(=O)O)C92C11CC[C@@]3([C@@H]9N(CCC3)CC2)CC1C(=O)OC InChI=1S/C43H52N4O4/c1-45-33-8-6-27(23-29(33)41-16-20-47-18-4-10-39(37(41)47)12-14-43(41,45)31(25-39)35(50)51-2)21-26-5-7-32-28(22-26)40-15-19-46-17-3-9-38(36(40)46)11-13-42(40,44-32)30(24-38)34(48)49/h5-8,22-23,30-31,36-37,44H,3-4,9-21,24-25H2,1-2H3,(H,48,49)/t30?,31?,36-,37-,38+,39+,40+,41?,42+,43?/m0/s1 STYFAKVWGOAWSV-KZXITOABSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidofractine alkaloids (CHEMONTID:0003755) NA (NA) NA (NA) NA (NA) +0420_00137 C19H22N2O3 18.12 CC[C@]12CCCN3[C@]1(C(=CC3=O)C4=CC=CC=C4NC(=O)CC2)O InChI=1S/C19H22N2O3/c1-2-18-9-5-11-21-17(23)12-14(19(18,21)24)13-6-3-4-7-15(13)20-16(22)8-10-18/h3-4,6-7,12,24H,2,5,8-11H2,1H3,(H,20,22)/t18-,19-/m1/s1 OXDBJKLQCGAPQX-RTBURBONSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Rhazinilam alkaloids (CHEMONTID:0002758) NA (NA) NA (NA) NA (NA) +0420_00138 C21H24N2O3 18.14 C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45 InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19+/m0/s1 GRTOGORTSDXSFK-BMYCAMMWSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00139 C42H45N4O5 18.2 C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1[C@H](CC4=CN5C[C@H]6[C@@H](OC=C([C@H]6CC5=C7C4=C8C=CC=CC8=N7)C(=O)OC)C)C(=O)OC)[NH2+]C9=CC=CC=C39 InChI=1S/C42H44N4O5/c1-5-24-19-45-15-14-27-26-10-6-8-12-34(26)43-39(27)36(45)17-29(24)31(41(47)49-3)16-25-20-46-21-32-23(2)51-22-33(42(48)50-4)30(32)18-37(46)40-38(25)28-11-7-9-13-35(28)44-40/h5-13,20,22-23,29-32,36,43H,14-19,21H2,1-4H3/p+1/b24-5-/t23-,29-,30-,31-,32-,36-/m0/s1 QWAUBSSAJRGKPX-ZGDAPFEZSA-O Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00140 C21H24N2O2 18.23 CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1 FNGGIPWAZSFKCN-ACRUOGEOSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Plumeran-type alkaloids (CHEMONTID:0002672) NA (NA) NA (NA) NA (NA) +0420_00141 C20H15N3O 18.29 C=CC1=CN=CC2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4 InChI=1S/C20H15N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,9-11,22H,1,7-8H2 FACXQEOSOVJIPD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00142 C21H24N2O3 18.31 CC=C1CN2CCC3=C([C@@H]2C[C@@H]1C(C=O)C(=O)OC)NC4=CC=CC=C34 InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16-17,19,22H,8-11H2,1-2H3/t16-,17?,19-/m0/s1 AUOFTPXWUVYOOQ-VBIIVCKISA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Corynanthean-type alkaloids (CHEMONTID:0002750) NA (NA) NA (NA) NA (NA) +0420_00143 C19H24N2O 18.5 C=C[C@@H](CO)[C@H]1CCN2CCC3=C([C@@H]2C1)NC4=CC=CC=C34 InChI=1S/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18-/m0/s1 RYMNVEAAYOFGCI-DEYYWGMASA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00144 C46H58N4O9 18.62 CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 JXLYSJRDGCGARV-XQKSVPLYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Vinca alkaloids (CHEMONTID:0002756) NA (NA) NA (NA) NA (NA) +0420_00145 C20H26N2O 18.63 CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-16(6-7-22(11-12)20(13)17)15-5-4-14(23-2)10-18(15)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20-/m0/s1 UCIDWKVIQZIKEK-NXWOVTFFSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00146 C41H50N4O2 18.73 CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4[C@@H](C2)C6=CC7=C(C=C6)N([C@@]89[C@]71CCN2[C@H]1[C@@](CCC2)(CC8)C[C@H]9C(=O)OC)C InChI=1S/C41H50N4O2/c1-4-38-14-7-19-43-21-13-28-27-9-5-6-10-31(27)45(34(28)35(38)43)33(25-38)26-11-12-32-29(23-26)40-18-22-44-20-8-15-39(37(40)44)16-17-41(40,42(32)2)30(24-39)36(46)47-3/h5-6,9-12,23,30,33,35,37H,4,7-8,13-22,24-25H2,1-3H3/t30-,33-,35-,37-,38+,39-,40+,41-/m0/s1 VBJBARRYPHVIMK-PEBDCXOOSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidofractine alkaloids (CHEMONTID:0003755) NA (NA) NA (NA) NA (NA) +0420_00147 C19H24N2 19.49 C1CC23CCC4(CC2)[C@@]5([C@H]3N(C1)CC5)C6=CC=CC=C6N4 InChI=1S/C19H24N2/c1-2-5-15-14(4-1)19-11-13-21-12-3-6-17(16(19)21)7-9-18(19,20-15)10-8-17/h1-2,4-5,16,20H,3,6-13H2/t16-,17?,18?,19+/m0/s1 BIBZWCCWSCCFBB-MKCYZYCBSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidofractine alkaloids (CHEMONTID:0003755) NA (NA) NA (NA) NA (NA) +0420_00148 C45H56N4O4 19.52 CN1C2=C(C=C(C=C2)CC3=CC4=C(C=C3)N(C56C47CCN8[C@H]7[C@](CCC8)(CC5)CC6C(=O)OC)C)[C@@]92[C@]11CC[C@@]3([C@@H]9N(CCC3)CC2)CC1C(=O)OC InChI=1S/C45H56N4O4/c1-46-34-9-7-28(24-30(34)42-17-21-48-19-5-11-40(38(42)48)13-15-44(42,46)32(26-40)36(50)52-3)23-29-8-10-35-31(25-29)43-18-22-49-20-6-12-41(39(43)49)14-16-45(43,47(35)2)33(27-41)37(51)53-4/h7-10,24-25,32-33,38-39H,5-6,11-23,26-27H2,1-4H3/t32?,33?,38-,39-,40+,41+,42+,43?,44+,45?/m0/s1 RJJDPKDKAKXJTE-XUXMBKKXSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidofractine alkaloids (CHEMONTID:0003755) NA (NA) NA (NA) NA (NA) +0420_00149 C27H26N2O6 19.64 C/C=C\1/CN2CC[C@]34C5=C(C(=C(C=C5)O)O)C(=O)O[C@@]36[C@@H]2C[C@@H]1[C@H](N6C7=CC=CC=C47)C(=O)OC InChI=1S/C27H26N2O6/c1-3-14-13-28-11-10-26-16-6-4-5-7-18(16)29-22(25(33)34-2)15(14)12-20(28)27(26,29)35-24(32)21-17(26)8-9-19(30)23(21)31/h3-9,15,20,22,30-31H,10-13H2,1-2H3/b14-3-/t15-,20-,22-,26-,27-/m0/s1 AQFWYTNPVDQLGS-VBCBCQGPSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Pleiocarpaman alkaloids (CHEMONTID:0003762) NA (NA) NA (NA) NA (NA) +0420_00150 C21H26N2O3 19.99 CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1 RXPRRQLKFXBCSJ-GIVPXCGWSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Eburnan-type alkaloids (CHEMONTID:0002671) NA (NA) NA (NA) NA (NA) +0420_00151 C17H14N2 21.48 CC1=C2C=CNC(=C2C=C3C1=NC4=CC=CC=C43)C InChI=1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,18H,1-2H3 WBGUTGOSUBJTJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) +0420_00152 C33H40N2O9 21.85 CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 QEVHRUUCFGRFIF-MDEJGZGSSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00153 C20H13N3O 22.14 C1CN2C(=C3C=CC4=CN=CC(=C43)C2=O)C5=C1C6=CC=CC=C6N5 InChI=1S/C20H13N3O/c24-20-15-10-21-9-11-5-6-14(17(11)15)19-18-13(7-8-23(19)20)12-3-1-2-4-16(12)22-18/h1-6,9-10,22H,7-8H2 OLOYVFQOIBGLFJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00154 C30H34N2O5 22.61 C/C=C/1\CN2[C@H]3CC45[C@@H]([C@H]3[C@H]1CC2[C@@H]4N(C6=CC=CC=C56)C)OC(=O)C7=CC(=C(C(=C7)OC)OC)OC InChI=1S/C30H34N2O5/c1-6-16-15-32-21-13-18(16)25-22(32)14-30(19-9-7-8-10-20(19)31(2)27(21)30)28(25)37-29(33)17-11-23(34-3)26(36-5)24(12-17)35-4/h6-12,18,21-22,25,27-28H,13-15H2,1-5H3/b16-6+/t18-,21?,22-,25-,27-,28+,30?/m0/s1 JHWXXJLDNKFDNH-CYDJRZLLSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ajmaline-sarpagine alkaloids (CHEMONTID:0001794) NA (NA) NA (NA) NA (NA) +0420_00155 C43H52N4O6 22.61 CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2=O)CCC4=C3NC5=CC(=C(C=C45)[C@H]6CC7[C@@H](CN(C([C@H]7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)OC)C(=O)OC InChI=1S/C43H52N4O6/c1-7-22-15-24-20-43(42(50)53-6)38-26(13-14-47(39(22)43)40(24)48)28-17-29(35(51-4)19-33(28)45-38)30-16-27-23(8-2)21-46(3)34(36(27)41(49)52-5)18-31-25-11-9-10-12-32(25)44-37(30)31/h9-12,17,19,22-24,27,30,34,36,39,44-45H,7-8,13-16,18,20-21H2,1-6H3/t22-,23+,24+,27?,30+,34?,36-,39-,43+/m0/s1 GCFJFNCWQHDGOL-QTGVYYSLSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ibogan-type alkaloids (CHEMONTID:0002748) NA (NA) NA (NA) NA (NA) +0420_00156 C20H18N2O5 23.22 CCC1=C([C@](OC1=O)(C2=NC=CC3=C2NC4=CC=CC=C34)O)CC(=O)OC InChI=1S/C20H18N2O5/c1-3-11-14(10-16(23)26-2)20(25,27-19(11)24)18-17-13(8-9-21-18)12-6-4-5-7-15(12)22-17/h4-9,22,25H,3,10H2,1-2H3/t20-/m0/s1 RBLMMGLQKIXPQH-FQEVSTJZSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00157 C43H50N4O6 23.26 COC1=CC=CC2=C1N3C[C@]4(C[C@H]5[C@]3([C@]26CCN7[C@H]6[C@@]8(C5)CCO[C@H]8CC7)O)CN9CC[C@@]12[C@@H]9[C@@]3([C@H]4OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC InChI=1S/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/t25-,31+,35+,36+,37+,38+,39-,40+,41+,42-,43-/m1/s1 IIMPGJMHQMBXKL-OPDPKHDKSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidospermatan-type alkaloids (CHEMONTID:0002755) NA (NA) NA (NA) NA (NA) +0420_00158 C21H20N2O5 24.09 COC(=O)N1C2=CC=CC=C2[C@]34[C@]15CC[C@@]6(C[C@H]5C(=O)O3)C=CC(=O)N6CC4 InChI=1S/C21H20N2O5/c1-27-18(26)23-15-5-3-2-4-13(15)21-10-11-22-16(24)6-7-19(22)8-9-20(21,23)14(12-19)17(25)28-21/h2-7,14H,8-12H2,1H3/t14-,19+,20+,21+/m0/s1 STACHDUHGOCYFP-RKTMXUFFSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolecarboxylic acids and derivatives (CHEMONTID:0002013) Indolecarboxylic acids (CHEMONTID:0002406) NA (NA) +0420_00159 C24H26N2O7 25.06 COC(=O)C1C[C@@]23CC[C@@]14C(CCN2C(=O)C=C3)(C5=CC=CC=C5N4C(=O)OC)C(=O)OC InChI=1S/C24H26N2O7/c1-31-19(28)16-14-22-9-8-18(27)25(22)13-12-23(20(29)32-2)15-6-4-5-7-17(15)26(21(30)33-3)24(16,23)11-10-22/h4-9,16H,10-14H2,1-3H3/t16?,22-,23?,24+/m1/s1 VOHFPFMHDXIAOK-XSTYJVQFSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolecarboxylic acids and derivatives (CHEMONTID:0002013) Indolecarboxylic acids (CHEMONTID:0002406) NA (NA) +0420_00160 C40H44N4O4 25.8 CC[C@]12C[C@H]3[C@H]4[C@@]5(C[C@@]67N4CC[C@@]8([C@@H]6N9[C@]3(O5)[C@@]3([C@H]1N(CC3)C[C@@H]1[C@H]2O1)C1=CC=CC=C19)C1=CC=CC=C1NC8=C(C7)C(=O)OC)CC InChI=1S/C40H44N4O4/c1-4-35-19-25-30-37(5-2)21-36-18-22(32(45)46-3)29-38(14-17-43(30)36,23-10-6-8-12-26(23)41-29)34(36)44-27-13-9-7-11-24(27)39(40(25,44)48-37)15-16-42(33(35)39)20-28-31(35)47-28/h6-13,25,28,30-31,33-34,41H,4-5,14-21H2,1-3H3/t25-,28+,30-,31+,33-,34+,35+,36+,37-,38+,39+,40+/m0/s1 FQDMJZBDZWLYDU-IVGBSQAQSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidospermatan-type alkaloids (CHEMONTID:0002755) NA (NA) NA (NA) NA (NA) +0420_00161 C26H30N2O8 26.66 C=C[C@@H]1[C@@H]2C[C@H]3C4=C(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6N4 InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1 LBRPLJCNRZUXLS-IUNANRIWSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00162 C26H30N2O8 26.86 C=C[C@@H]1[C@@H]2C[C@@H]3C4=C(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6N4 InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18-,19-,21-,22+,23-,25+,26+/m1/s1 LBRPLJCNRZUXLS-AZVRXDBZSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Pyridoindoles (CHEMONTID:0001213) Beta carbolines (CHEMONTID:0001914) NA (NA) +0420_00163 C23H28N2O4 26.94 COC(=O)[C@@H]1C[C@]23CCCN4[C@@H]2C5([C@]1(CC3)N(C6=CC=CC=C65)C(=O)OC)CC4 InChI=1S/C23H28N2O4/c1-28-18(26)16-14-21-8-5-12-24-13-11-22(19(21)24)15-6-3-4-7-17(15)25(20(27)29-2)23(16,22)10-9-21/h3-4,6-7,16,19H,5,8-14H2,1-2H3/t16-,19-,21+,22?,23+/m0/s1 SQVLFJQJOPEBAA-ARSIXMPYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Aspidofractine alkaloids (CHEMONTID:0003755) NA (NA) NA (NA) NA (NA) +0420_00164 C21H20N2O5 26.97 CCC1=C(C(OC1=O)(C2=NC=CC3=C2NC4=CC=CC=C34)OC)CC(=O)OC InChI=1S/C21H20N2O5/c1-4-12-15(11-17(24)26-2)21(27-3,28-20(12)25)19-18-14(9-10-22-19)13-7-5-6-8-16(13)23-18/h5-10,23H,4,11H2,1-3H3 SHQQHQZXMPJGOJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Harmala alkaloids (CHEMONTID:0001140) NA (NA) NA (NA) NA (NA) +0420_00165 C20H16N2O4 27.21 CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 VSJKWCGYPAHWDS-FQEVSTJZSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Camptothecins (CHEMONTID:0000240) NA (NA) NA (NA) NA (NA) +0420_00166 C20H20N2O3 27.33 C[C@@H]1[C@H]([C@@H]2C[C@H]3C4=C(CCN3C(=O)C2=CO1)C5=CC=CC=C5N4)C=O InChI=1S/C20H20N2O3/c1-11-15(9-23)14-8-18-19-13(12-4-2-3-5-17(12)21-19)6-7-22(18)20(24)16(14)10-25-11/h2-5,9-11,14-15,18,21H,6-8H2,1H3/t11-,14+,15-,18+/m1/s1 KCMWOWTUEWHAMM-OPNLHGRLSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00167 C21H22N2O4 28.08 COC1=CC2=C(C=C1)N([C@@]34[C@]25[C@@H]3C[C@]6(CC4)C=CC(=O)N6CC5)C(=O)OC InChI=1S/C21H22N2O4/c1-26-13-3-4-15-14(11-13)20-9-10-22-17(24)5-6-19(22)7-8-21(20,16(20)12-19)23(15)18(25)27-2/h3-6,11,16H,7-10,12H2,1-2H3/t16-,19+,20-,21+/m0/s1 KLGUGGCHIYKHRC-NASSWSRMSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Benzoquinolines (CHEMONTID:0001908) Acridines (CHEMONTID:0000274) NA (NA) +0420_00168 C22H28N2O3 28.84 CC1=CC2=C(C=C1)NC3=C2CCN4[C@H]3C[C@H]5[C@@H](C4)CC[C@@H](C5C(=O)OC)O InChI=1S/C22H28N2O3/c1-12-3-5-17-16(9-12)14-7-8-24-11-13-4-6-19(25)20(22(26)27-2)15(13)10-18(24)21(14)23-17/h3,5,9,13,15,18-20,23,25H,4,6-8,10-11H2,1-2H3/t13-,15+,18+,19+,20?/m1/s1 GELZMWSFAYTMRI-DEQNHLMWSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Yohimbine alkaloids (CHEMONTID:0001786) NA (NA) NA (NA) NA (NA) +0420_00169 C31H32N2O7 29.88 CC1[C@@]2(O1)CN([C@H]3C[C@@H]2[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)OC(=O)C5)(COC(=O)/C=C/C7=CC=CC=C7)C(=O)OC)C InChI=1S/C31H32N2O7/c1-19-29(39-19)17-33(2)24-15-23(29)28(27(36)37-3,18-38-25(34)14-13-20-9-5-4-6-10-20)30-16-26(35)40-31(24,30)32-22-12-8-7-11-21(22)30/h4-14,19,23-24,32H,15-18H2,1-3H3/b14-13+/t19?,23-,24+,28+,29+,30+,31+/m1/s1 XWJQTVCPYQVRPY-YEOJDRFQSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Carbazoles (CHEMONTID:0000210) NA (NA) NA (NA) diff --git a/processed_data/0420/0420_validation_qspr_outliers.tsv b/processed_data/0420/0420_validation_qspr_outliers.tsv new file mode 100644 index 000000000..e587a7f66 --- /dev/null +++ b/processed_data/0420/0420_validation_qspr_outliers.tsv @@ -0,0 +1,13 @@ +id error +0420_00009 7.201631500451883 +0420_00031 7.204499747248548 +0420_00033 12.318652845928932 +0420_00077 8.794758936794421 +0420_00160 7.358797556728149 +0420_00161 9.984997348965251 +0420_00162 10.18499734896525 +0420_00163 8.016733519690959 +0420_00165 8.482674469577088 +0420_00166 12.47007529721381 +0420_00168 14.589924492819502 +0420_00169 10.986055623814664 diff --git a/processed_data/studies.tsv b/processed_data/studies.tsv index 9102d281f..30de5632b 100644 --- a/processed_data/studies.tsv +++ b/processed_data/studies.tsv @@ -416,3 +416,4 @@ id name url pmid source method.type comment missing information authors mail 0417 ROASMI_45 10.1038/s41592-019-0358-2 Submitted by Fangyuan Sun flowrate:0.3-0.4 Tsugawa, H., Nakabayashi, R., Mori, T. et al 0418 ROASMI_41 10.1016/j.aca.2019.02.001 Submitted by Fangyuan Sun Yezhen Huang, Yu Jiao, Yiqiao Gao, et al 0419 ROASMI_59 10.1038/s41597-019-0305-1 Submitted by Fangyuan Sun column temperature Olivier-Jimenez, D., Chollet-Krugler, M., Rondeau, D. et al. +0420 ROASMI_60 10.1038/s41597-019-0028-3 Submitted by Fangyuan Sun Fox Ramos, A.E., Le Pogam, P., Fox Alcover, C. et al diff --git a/raw_data/0420/0420_gradient.tsv b/raw_data/0420/0420_gradient.tsv new file mode 100644 index 000000000..ba53af6b3 --- /dev/null +++ b/raw_data/0420/0420_gradient.tsv @@ -0,0 +1,3 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.25 95 5 +30 0.25 0 100 diff --git a/raw_data/0420/0420_info.tsv b/raw_data/0420/0420_info.tsv new file mode 100644 index 000000000..4c5792f27 --- /dev/null +++ b/raw_data/0420/0420_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0420 10.1038/s41597-019-0028-3 Submitted by Fangyuan Sun Fox Ramos, A.E., Le Pogam, P., Fox Alcover, C. et al ROASMI_60 diff --git a/raw_data/0420/0420_metadata.tsv b/raw_data/0420/0420_metadata.tsv new file mode 100644 index 000000000..d81d7dd9f --- /dev/null +++ b/raw_data/0420/0420_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit +0420 Waters SunFire C18 L1 150.0 2.1 3.5 25.0 0.25 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.0 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.0 5.0 0 0 0.0 100.0 0 0 % % % % diff --git a/raw_data/0420/0420_metadata.yaml b/raw_data/0420/0420_metadata.yaml new file mode 100644 index 000000000..8a284735f --- /dev/null +++ b/raw_data/0420/0420_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Waters SunFire C18 + id: 2.1 + temperature: 25 + flowrate: 0.25 + usp.code: L1 + length: 150 + particle.size: '3.5' +eluent: + A: + h2o: + value: 100 + unit: '%' + meoh: + value: 0 + unit: '%' + formic: + value: 0.1 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + meoh: + value: 100 + unit: '%' + formic: + value: 0 + unit: '%' +id: '0420' diff --git a/raw_data/0420/0420_rtdata.tsv b/raw_data/0420/0420_rtdata.tsv new file mode 100644 index 000000000..a412284e8 --- /dev/null +++ b/raw_data/0420/0420_rtdata.tsv @@ -0,0 +1,170 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0420_00001 8.71 134716699 C=C[C@H]1CN2CCC3(C=4C=CC(=C([C@H]5CCCN5C)C4N=C3O)O)[C@@]2(C[C@@]1(C[C@]6(C7=C(CCN6C)C8=CC=CC=C8N7)[H])[H])[H] +0420_00002 9.26 441985 CC=C1C[N@]2CC[C@@H]1C(=C)c1[nH]c3ccccc3c1C2 +0420_00003 9.59 200735 OC[C@@H]1[C@@]2(N(C=3C(C42[C@]5(N(CC4)CC([C@@]1(C5)[H])=C/C)[H])=CC=CC3)C(=O)C)[H] +0420_00004 9.62 160466 C1=CC=C2C(=C1)[C@]34CCN5CC6=CCO[C@H]([C@]([C@]6(C[C@@]35[H])[H])([C@@]4(N2)[H])[H])O +0420_00005 9.75 5462429 CN1C[C@@]2(C=C)C3C[C@H]4OC[C@@H]3[C@@H]1[C@@H]2[C@@]41C(=O)Nc2ccccc12 +0420_00006 10.05 20830956 O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)CC([C@](C5)([C@]3([C@@H](C1)O)[H])[H])=CCO)[H])C=6C2=CC=CC6)[H] +0420_00007 10.05 21680052 C=1C(=C(C=C2C1[C@@]34[C@@]5([C@@]6([C@](CC(N25)=O)(OC[C@@H]7[C@]([C@@]6(CC3=O)[H])(O7)CN(CC4)C)[H])[H])[H])OC)OC +0420_00008 10.2 157739 C[C@]1(C2=CN=CC=C2C[C@]3(C4=C(CC[N@+]13C)C5=CC=CC=C5N4)[H])[H] +0420_00009 10.35 134716656 C=CC1C2C[C@]3([C@@]45C(C6=CC=CC=C6N4)[C@@](CN3)(O[C@@](C25C(=O)OC)(O[C@]1(O[C@@H]7[C@H]([C@@H]([C@H]([C@H](CO)O7)O)O)O)[H])[H])[H])[H] +0420_00010 10.36 442095 [H][C@@]12C[C@]3([H])N(CC[C@@]33c4ccccc4N[C@@]3([H])[C@H]1CO)C[C@H]2CC +0420_00011 10.85 10991442 O[C@H]([C@@]1(CN2CC[C@@]34C5=CC=CC=C5NC4=C([C@]1(C[C@@H]32)[H])C(=O)OC)[H])C +0420_00012 10.88 134716669 C[C@@]1(C2=CN=CC=C2C[C@]3(C4=C(CC[N@+]13C)C5=CC=CC=C5N4)[H])[H] +0420_00013 11.0 441071 [H][C@@]12CC(=O)N3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H] +0420_00014 11.11 441976 [H][C@@]12C[C@]3([H])N(CC[C@]33C(Nc4ccccc34)=C1C(=O)OC)CC2=CC +0420_00015 11.29 21586665 C/C=C1/C[N@+]2(C)CC[C@@]34C5=CC=CC=C5NC4=C(C=O)[C@]1(C[C@@]32[H])[H] +0420_00016 11.65 134716639 C/C=C1/CN2CCC=3C=4C=C(C=CC4NC3C2CC1CCO)O +0420_00017 11.7 21589082 C=C[C@]12C=CCN3CC[C@@]4(C5=CC=CC=C5N=C([C@@]4(C1)[H])O)[C@]23[H] +0420_00018 11.85 134716697 C[C@@H]1[C@@]2(CN3CC[C@@]45C6=CC=CC=C6N(C(CO)=O)[C@]5([C@](CO1)([C@]2(C[C@@]43O)[H])[H])[H])[H] +0420_00019 11.9 99108 CCC1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C CCC1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C +0420_00020 11.94 182369 C=C[C@]1(CN2CC[C@]3(C=4C=CC(=CC4N=C3O)O)[C@@]2(C[C@@]1(C[C@]5(C6=C(CCN5C)C7=CC=CC=C7N6)[H])[H])[H])[H] +0420_00021 12.01 134716704 C/C=C1/CN2[C@]3(C[C@@]1(C4([C@@]2(CC5(C6=CC=CC=C6N(C)[C@]35[H])[C@@H]4O)[H])C(=O)OC)[H])[H] +0420_00022 12.06 5358759 C/C=C/1\CN(CCC23C4C(C1CC2=O)COC(C(=O)N4C5=CC=CC=C35)O)C +0420_00023 12.14 91844650 O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)CC([C@](C5)(C3=CC1)[H])=CCO)[H])C=6C2=CC=CC6)[H] +0420_00024 12.55 197123 OC[C@H]1[C@@]2(N(C=3C(C42[C@]5(N(CC4)CC([C@@]1(C5)[H])=C/C)[H])=CC=CC3)C(=O)C)[H] +0420_00025 12.55 6100671 CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4C +0420_00026 12.57 16058537 C/C=C1/CN2CC[C@]34C5=CC=CC=C5N=C4[C@@]2(C[C@@]1(C3(COC(C)=O)C(=O)OC)[H])[H] +0420_00027 12.58 6712640 C=C[C@]1(CN2CCC=3C=4C=CC(=C([C@]5(CCCN5C)[H])C4NC3[C@@]2(C[C@@]1(C[C@]6(C7=C(CCN6C)C8=CC=CC=C8N7)[H])[H])[H])O)[H] +0420_00028 12.62 134716651 C/C=C1/CN(C)[C@]2(CC=3C4=CC=CC=C4NC3[C@](C[C@]1(C2C(=O)OC)[H])(C=5C=CC=6C(CCN)=CNC6C5)[H])[H] +0420_00029 12.95 442021 COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC +0420_00030 12.95 134716693 C/C=C1/CN2C3C[C@@]1(C(CO)([C@@]2(CC=4C5=CC=CC=C5NC43)[H])C(=O)OC)[H] +0420_00031 12.98 13376719 CC[C@@]12C=CCN3CCC=4C5=CC=CC=C5N(C4[C@]13[H])[C@](C2)(C(=O)OC)O +0420_00032 13.05 12314414 [C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=C(C(=C6)OC)OC)=O)[H])[H])[H])[H] +0420_00033 13.15 73073 [H][C@]12C[n+]3ccc4c([n-]c5ccccc45)c3C[C@]1([H])C(=CO[C@H]2C)C(=O)OC +0420_00034 13.16 6712642 C=C[C@]1(CN2CCC=3C=4C=CC(=C([C@@]5(CCCN5C)[H])C4NC3[C@@]2(C[C@@]1(C[C@]6(C7=C(CCN6C)C8=CC=CC=C8N7)[H])[H])[H])O)[H] +0420_00035 13.27 21723446 C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])O +0420_00036 13.33 134716641 C=C[C@]1(CN2CCC=3C=4C=CC(=CC4NC3[C@@]2(C[C@@]1(C[C@@]5(C6=C(CCN5C)C7=CC=CC=C7N6)[H])[H])[H])O)[H] +0420_00037 13.39 101595 CN1CC[C@@]23[C@@H]4[C@@H]5[C@H](CC(=O)N4c4c2cccc4O)OCC=C(C1)[C@@H]5CC3=O +0420_00038 13.4 11953926 C/C=C\1/C[N@@+]2(CC[C@@]34[C@@]2([C@H](C[C@@H]1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C +0420_00039 13.4 134716665 C/C=C1/C[N+]2(CC[C@@]34CC=5C=C6C(=CC5O[C@@]74[C@@]2(C[C@@]1([C@@](C(=O)OC)(N7C8=CC=CC=C83)[H])[H])[H])N[C@]9%10CC[C@@]%11(CC)CCC[N@+]%10(CC[C@@]69O)C%11)[O-] +0420_00040 13.4 134716684 C/C=C1/CN[C@]2(CC=3C4=CC=CC=C4NC3C(CC1[C@H]2C(=O)OC)=O)[H] +0420_00041 13.46 99719921 C[C@@]1([C@]23C=CCN4CC[C@@]5(C6=CC=CC=C6N[C@]15[C@@](C2)(C(=O)OC)[H])[C@]34[H])[H] +0420_00042 13.52 9977936 C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@H]1C4(COC(=O)C)C(=O)OC +0420_00043 13.57 442108 CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCc1c3[nH]c2ccc(OC)cc12 +0420_00044 13.6 134716640 C=C[C@]1(CN2CCC=3C=4C=C(C=CC4NC3[C@@]2(C[C@@]1(C[C@@]5(C6=C(CCN5C)C7=CC=CC=C7N6)[H])[H])[H])O)[H] +0420_00045 13.63 251562 [H][C@]12N(CCC3=C1NC4=C3C=CC=C4)C[C@]5([C@](C2)([C@@H](C(OC)=O)[C@@H](O)CC5)[H])[H] +0420_00046 13.64 3083907 [C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=CC=C6)=O)[H])[H])[H])[H] +0420_00047 13.66 22217443 C=C[C@]1(CN2CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(CCO)[H])[H])[H] +0420_00048 13.69 441074 [H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12 +0420_00049 13.7 134716702 CC[C@]1(C2CCN3CC[C@]4(C5=CC=CC=C5NC4=C2C(=O)OC)[C@@]13[H])[H] +0420_00050 13.8 120716 [H][C@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2 +0420_00051 13.83 71594126 CC[C@@H]1CN2CC[C@@]34C2CC1[C@H]5C3N(C(OC5)C6[C@@H]\7CC8C9=C(CC6N8C/C7=C/C)C1=CC=CC=C1N9)C1=CC=CC=C41 +0420_00052 13.83 134716664 C/C=C1/CN2CC[C@@]34C5=CC=CC=C5N6[C@@]([C@]1(C[C@]2([C@@]36OC=7C=C8C(=CC7C4=O)[C@@]9(CC[N@+]%10%11CCC[C@](CC)(CC[C@@]9%10N8)C%11)O)[H])[H])(C(=O)OC)[H] +0420_00053 14.05 11044739 CC[C@@]1(CN2CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(CCO)[H])[H])[H] +0420_00054 14.08 101288372 COC=1C=CC=2C=3CCN4C[C@@]5(CC[C@@]([C@@]([C@]5(C[C@]4(C3NC2C1)[H])[H])(C(=O)OC)[H])(O)[H])[H] +0420_00055 14.23 134716675 C=C[C@@](CO)([C@]1(CC[N@@+]2(C)CCC=3C4=CC=CC=C4NC3[C@@]2(C1)[H])[H])[H] +0420_00056 14.24 134716660 C/C=C1/CN(C)[C@@]2(C(=C)[C@]1(CC(C3=C2C4=CC=CC=C4N3)=O)[H])[H] +0420_00057 14.25 92766 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[H][C@]12N3CCCC11CCC4(CC1)Nc1ccccc1[C@]24CC3 +0420_00148 19.52 134716689 CN1C=2C=CC(CC=3C=CC4=C(C3)[C@@]56CCN7CCC[C@@]8(CC([C@@]5(CC8)N4C)C(OC)=O)[C@@H]67)=CC2C9%10CCN%11CCC[C@@]%12(CC(C91CC%12)C(OC)=O)[C@@H]%10%11 +0420_00149 19.64 134716705 C/C=C1/CN2CC[C@@]34C5=CC=CC=C5N6[C@@]([C@]1(C[C@]2([C@]36OC(C7=C4C=CC(=C7O)O)=O)[H])[H])(C(=O)OC)[H] +0420_00150 19.99 15376 [H][C@]12N3CCC[C@@]1(CC)C[C@](O)(C(=O)OC)n1c2c(CC3)c2ccccc12 +0420_00151 21.48 96364 Cc1nccc2c(C)c3[nH]c4ccccc4c3cc12 CC1=C2C=CNC(=C2C=C3C1=NC4=CC=CC=C43)C +0420_00152 21.85 5770 [H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2 +0420_00153 22.14 14313083 C1=CC=C2C(=C1)C=3CCN4C(=C5C=CC=6C=NC=C(C65)C4=O)C3N2 C1CN2C(=C3C=CC4=CN=CC(=C43)C2=O)C5=C1C6=CC=CC=C6N5 +0420_00154 22.61 101277346 C/C=C/1\CN2[C@H]3CC45[C@@H]([C@H]3[C@H]1CC2[C@@H]4N(C6=CC=CC=C56)C)OC(=O)C7=CC(=C(C(=C7)OC)OC)OC +0420_00155 22.61 134716645 CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2=O)CCC4=C3NC5=CC(=C(C=C45)[C@H]6CC7[C@@H](CN(C([C@H]7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)OC)C(=O)OC +0420_00156 23.22 132576376 CCC1=C(CC(=O)OC)[C@](C=2C3=C(C=CN2)C4=CC=CC=C4N3)(O)OC1=O +0420_00157 23.26 73534 [H][C@@]12C[C@]3(CN4CC[C@@]56C(Nc7ccccc57)=C(C[C@@]5(CCO[C@@]35[H])[C@]46[H])C(=O)OC)CN3c4c(OC)cccc4[C@@]4(CCN5CC[C@]6([H])OCC[C@]6(C1)[C@@]45[H])[C@]23O +0420_00158 24.09 56662978 [H][C@@]12C[C@@]34CC[C@@]11N(C(=O)OC)c5ccccc5[C@@]1(CCN3C(=O)C=C4)OC2=O +0420_00159 25.06 134716666 COC(C1C[C@@]23C=CC(N3CCC4(C5=CC=CC=C5N(C(=O)OC)[C@@]14CC2)C(=O)OC)=O)=O +0420_00160 25.8 134716659 CC[C@@]12C[C@]3([C@]4([C@]5(CC)C[C@@]67CC(=C8[C@@](CCN46)(C9=CC=CC=C9N8)[C@@]7(N%10C%11=CC=CC=C%11[C@@]%12(CCN(C[C@@]%13([C@]1(O%13)[H])[H])[C@@]2%12[H])[C@]3%10O5)[H])C(=O)OC)[H])[H] +0420_00161 26.66 10345799 OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CCc5c4[nH]c4ccccc54)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O +0420_00162 26.86 10163855 C=C[C@@H]1[C@@]2(C[C@@]3(C4=C(CCN3C(C2=CO[C@]1(O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)[H])=O)C6=CC=CC=C6N4)[H])[H] +0420_00163 26.94 134716685 COC([C@@H]1C[C@@]23CCCN4CCC5(C6=CC=CC=C6N(C(=O)OC)[C@]15CC2)[C@]34[H])=O +0420_00164 26.97 134716678 CCC1=C(CC(=O)OC)C(C=2C3=C(C=CN2)C4=CC=CC=C4N3)(OC)OC1=O CCC1=C(C(OC1=O)(C2=NC=CC3=C2NC4=CC=CC=C34)OC)CC(=O)OC +0420_00165 27.21 24360 CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O +0420_00166 27.33 10969739 C[C@@H]1[C@@H](C=O)[C@@]2(C[C@]3(C4=C(CCN3C(C2=CO1)=O)C5=CC=CC=C5N4)[H])[H] +0420_00167 28.08 134716673 COC=1C=CC2=C(C1)[C@@]34CCN5C(C=C[C@@]65CC[C@]4([C@H]3C6)N2C(=O)OC)=O +0420_00168 28.84 134716648 CC=1C=CC2=C(C1)C=3CCN4C[C@]5(CC[C@@](C([C@]5(C[C@]4(C3N2)[H])[H])(C(=O)OC)[H])(O)[H])[H] +0420_00169 29.88 101277370 CC1[C@@]2(O1)CN([C@H]3C[C@@H]2[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)OC(=O)C5)(COC(=O)/C=C/C7=CC=CC=C7)C(=O)OC)C diff --git a/raw_data/0420/0420_rtdata.tsv.old b/raw_data/0420/0420_rtdata.tsv.old new file mode 100644 index 000000000..60a3e1a70 --- /dev/null +++ b/raw_data/0420/0420_rtdata.tsv.old @@ -0,0 +1,170 @@ +rt comment id pubchem.cid pubchem.smiles.isomeric +8.71 draft_01362_00001 134716699 C=C[C@H]1CN2CCC3(C=4C=CC(=C([C@H]5CCCN5C)C4N=C3O)O)[C@@]2(C[C@@]1(C[C@]6(C7=C(CCN6C)C8=CC=CC=C8N7)[H])[H])[H] +9.26 draft_01362_00002 441985 CC=C1C[N@]2CC[C@@H]1C(=C)c1[nH]c3ccccc3c1C2 +9.59 draft_01362_00003 200735 OC[C@@H]1[C@@]2(N(C=3C(C42[C@]5(N(CC4)CC([C@@]1(C5)[H])=C/C)[H])=CC=CC3)C(=O)C)[H] +9.62 draft_01362_00004 160466 C1=CC=C2C(=C1)[C@]34CCN5CC6=CCO[C@H]([C@]([C@]6(C[C@@]35[H])[H])([C@@]4(N2)[H])[H])O +9.75 draft_01362_00005 5462429 CN1C[C@@]2(C=C)C3C[C@H]4OC[C@@H]3[C@@H]1[C@@H]2[C@@]41C(=O)Nc2ccccc12 +10.05 draft_01362_00006 20830956 O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)CC([C@](C5)([C@]3([C@@H](C1)O)[H])[H])=CCO)[H])C=6C2=CC=CC6)[H] +10.05 draft_01362_00007 21680052 C=1C(=C(C=C2C1[C@@]34[C@@]5([C@@]6([C@](CC(N25)=O)(OC[C@@H]7[C@]([C@@]6(CC3=O)[H])(O7)CN(CC4)C)[H])[H])[H])OC)OC +10.2 draft_01362_00008 157739 C[C@]1(C2=CN=CC=C2C[C@]3(C4=C(CC[N@+]13C)C5=CC=CC=C5N4)[H])[H] +10.35 draft_01362_00009 134716656 C=CC1C2C[C@]3([C@@]45C(C6=CC=CC=C6N4)[C@@](CN3)(O[C@@](C25C(=O)OC)(O[C@]1(O[C@@H]7[C@H]([C@@H]([C@H]([C@H](CO)O7)O)O)O)[H])[H])[H])[H] +10.36 draft_01362_00010 442095 [H][C@@]12C[C@]3([H])N(CC[C@@]33c4ccccc4N[C@@]3([H])[C@H]1CO)C[C@H]2CC +10.85 draft_01362_00011 10991442 O[C@H]([C@@]1(CN2CC[C@@]34C5=CC=CC=C5NC4=C([C@]1(C[C@@H]32)[H])C(=O)OC)[H])C +10.88 draft_01362_00012 134716669 C[C@@]1(C2=CN=CC=C2C[C@]3(C4=C(CC[N@+]13C)C5=CC=CC=C5N4)[H])[H] +11 draft_01362_00013 441071 [H][C@@]12CC(=O)N3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H] +11.11 draft_01362_00014 441976 [H][C@@]12C[C@]3([H])N(CC[C@]33C(Nc4ccccc34)=C1C(=O)OC)CC2=CC +11.29 draft_01362_00015 21586665 C/C=C1/C[N@+]2(C)CC[C@@]34C5=CC=CC=C5NC4=C(C=O)[C@]1(C[C@@]32[H])[H] +11.65 draft_01362_00016 134716639 C/C=C1/CN2CCC=3C=4C=C(C=CC4NC3C2CC1CCO)O +11.7 draft_01362_00017 21589082 C=C[C@]12C=CCN3CC[C@@]4(C5=CC=CC=C5N=C([C@@]4(C1)[H])O)[C@]23[H] +11.85 draft_01362_00018 134716697 C[C@@H]1[C@@]2(CN3CC[C@@]45C6=CC=CC=C6N(C(CO)=O)[C@]5([C@](CO1)([C@]2(C[C@@]43O)[H])[H])[H])[H] +11.9 draft_01362_00019 99108 CCC1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C +11.94 draft_01362_00020 182369 C=C[C@]1(CN2CC[C@]3(C=4C=CC(=CC4N=C3O)O)[C@@]2(C[C@@]1(C[C@]5(C6=C(CCN5C)C7=CC=CC=C7N6)[H])[H])[H])[H] +12.01 draft_01362_00021 134716704 C/C=C1/CN2[C@]3(C[C@@]1(C4([C@@]2(CC5(C6=CC=CC=C6N(C)[C@]35[H])[C@@H]4O)[H])C(=O)OC)[H])[H] +12.06 draft_01362_00022 5358759 C/C=C/1\CN(CCC23C4C(C1CC2=O)COC(C(=O)N4C5=CC=CC=C35)O)C +12.14 draft_01362_00023 91844650 O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)CC([C@](C5)(C3=CC1)[H])=CCO)[H])C=6C2=CC=CC6)[H] +12.55 draft_01362_00024 197123 OC[C@H]1[C@@]2(N(C=3C(C42[C@]5(N(CC4)CC([C@@]1(C5)[H])=C/C)[H])=CC=CC3)C(=O)C)[H] +12.55 draft_01362_00025 6100671 CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4C +12.57 draft_01362_00026 16058537 C/C=C1/CN2CC[C@]34C5=CC=CC=C5N=C4[C@@]2(C[C@@]1(C3(COC(C)=O)C(=O)OC)[H])[H] +12.58 draft_01362_00027 6712640 C=C[C@]1(CN2CCC=3C=4C=CC(=C([C@]5(CCCN5C)[H])C4NC3[C@@]2(C[C@@]1(C[C@]6(C7=C(CCN6C)C8=CC=CC=C8N7)[H])[H])[H])O)[H] +12.62 draft_01362_00028 134716651 C/C=C1/CN(C)[C@]2(CC=3C4=CC=CC=C4NC3[C@](C[C@]1(C2C(=O)OC)[H])(C=5C=CC=6C(CCN)=CNC6C5)[H])[H] +12.95 draft_01362_00029 442021 COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC +12.95 draft_01362_00030 134716693 C/C=C1/CN2C3C[C@@]1(C(CO)([C@@]2(CC=4C5=CC=CC=C5NC43)[H])C(=O)OC)[H] +12.98 draft_01362_00031 13376719 CC[C@@]12C=CCN3CCC=4C5=CC=CC=C5N(C4[C@]13[H])[C@](C2)(C(=O)OC)O +13.05 draft_01362_00032 12314414 [C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=C(C(=C6)OC)OC)=O)[H])[H])[H])[H] +13.15 draft_01362_00033 73073 [H][C@]12C[n+]3ccc4c([n-]c5ccccc45)c3C[C@]1([H])C(=CO[C@H]2C)C(=O)OC +13.16 draft_01362_00034 6712642 C=C[C@]1(CN2CCC=3C=4C=CC(=C([C@@]5(CCCN5C)[H])C4NC3[C@@]2(C[C@@]1(C[C@]6(C7=C(CCN6C)C8=CC=CC=C8N7)[H])[H])[H])O)[H] +13.27 draft_01362_00035 21723446 C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])O +13.33 draft_01362_00036 134716641 C=C[C@]1(CN2CCC=3C=4C=CC(=CC4NC3[C@@]2(C[C@@]1(C[C@@]5(C6=C(CCN5C)C7=CC=CC=C7N6)[H])[H])[H])O)[H] +13.39 draft_01362_00037 101595 CN1CC[C@@]23[C@@H]4[C@@H]5[C@H](CC(=O)N4c4c2cccc4O)OCC=C(C1)[C@@H]5CC3=O +13.4 draft_01362_00038 11953926 C/C=C\1/C[N@@+]2(CC[C@@]34[C@@]2([C@H](C[C@@H]1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C +13.4 draft_01362_00039 134716665 C/C=C1/C[N+]2(CC[C@@]34CC=5C=C6C(=CC5O[C@@]74[C@@]2(C[C@@]1([C@@](C(=O)OC)(N7C8=CC=CC=C83)[H])[H])[H])N[C@]9%10CC[C@@]%11(CC)CCC[N@+]%10(CC[C@@]69O)C%11)[O-] +13.4 draft_01362_00040 134716684 C/C=C1/CN[C@]2(CC=3C4=CC=CC=C4NC3C(CC1[C@H]2C(=O)OC)=O)[H] +13.46 draft_01362_00041 99719921 C[C@@]1([C@]23C=CCN4CC[C@@]5(C6=CC=CC=C6N[C@]15[C@@](C2)(C(=O)OC)[H])[C@]34[H])[H] +13.52 draft_01362_00042 9977936 C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@H]1C4(COC(=O)C)C(=O)OC +13.57 draft_01362_00043 442108 CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCc1c3[nH]c2ccc(OC)cc12 +13.6 draft_01362_00044 134716640 C=C[C@]1(CN2CCC=3C=4C=C(C=CC4NC3[C@@]2(C[C@@]1(C[C@@]5(C6=C(CCN5C)C7=CC=CC=C7N6)[H])[H])[H])O)[H] +13.63 draft_01362_00045 251562 [H][C@]12N(CCC3=C1NC4=C3C=CC=C4)C[C@]5([C@](C2)([C@@H](C(OC)=O)[C@@H](O)CC5)[H])[H] +13.64 draft_01362_00046 3083907 [C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=CC=C6)=O)[H])[H])[H])[H] +13.66 draft_01362_00047 22217443 C=C[C@]1(CN2CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(CCO)[H])[H])[H] +13.69 draft_01362_00048 441074 [H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12 +13.7 draft_01362_00049 134716702 CC[C@]1(C2CCN3CC[C@]4(C5=CC=CC=C5NC4=C2C(=O)OC)[C@@]13[H])[H] +13.8 draft_01362_00050 120716 [H][C@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2 +13.83 draft_01362_00051 71594126 CC[C@@H]1CN2CC[C@@]34C2CC1[C@H]5C3N(C(OC5)C6[C@@H]\7CC8C9=C(CC6N8C/C7=C/C)C1=CC=CC=C1N9)C1=CC=CC=C41 +13.83 draft_01362_00052 134716664 C/C=C1/CN2CC[C@@]34C5=CC=CC=C5N6[C@@]([C@]1(C[C@]2([C@@]36OC=7C=C8C(=CC7C4=O)[C@@]9(CC[N@+]%10%11CCC[C@](CC)(CC[C@@]9%10N8)C%11)O)[H])[H])(C(=O)OC)[H] +14.05 draft_01362_00053 11044739 CC[C@@]1(CN2CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(CCO)[H])[H])[H] +14.08 draft_01362_00054 101288372 COC=1C=CC=2C=3CCN4C[C@@]5(CC[C@@]([C@@]([C@]5(C[C@]4(C3NC2C1)[H])[H])(C(=O)OC)[H])(O)[H])[H] +14.23 draft_01362_00055 134716675 C=C[C@@](CO)([C@]1(CC[N@@+]2(C)CCC=3C4=CC=CC=C4NC3[C@@]2(C1)[H])[H])[H] +14.24 draft_01362_00056 134716660 C/C=C1/CN(C)[C@@]2(C(=C)[C@]1(CC(C3=C2C4=CC=CC=C4N3)=O)[H])[H] +14.25 draft_01362_00057 92766 COC(=O)[C@@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O +14.25 draft_01362_00058 134716706 C/C=C1/CN2C3C[C@@]1(C(CO)([C@@]2(CC=4C5=CC=CC=C5N(C)C43)[H])C(=O)OC)[H] +14.26 draft_01362_00059 11759947 C/C=C/1CN(C)C[C@]2(CC=3C4=CC=CC=C4NC3C(C[C@@]12[H])=O)C(=O)OC +14.3 draft_01362_00060 441978 COC(=O)C12CO[C@]34[C@@H]5C[C@@H]1C(CN5CC[C@]23c1cc(O)ccc1N4C)=C/C +14.35 draft_01362_00061 6441095 C/C=C1/CN(C)C[C@]2(CC=3C4=CC=CC=C4NC3C(C[C@@]12[H])=O)[H] +14.36 draft_01362_00062 10933868 CCC=1C=CC2=C3C(CCN2C1)=C4C=CC=CC4=N3 +14.42 draft_01362_00063 442097 [H][C@@]1(CC)CN2CC[C@@]34c5ccccc5N5[C@@]([H])(OC[C@@]([H])([C@@]1([H])C[C@]23[H])[C@@]45[H])[C@]([H])(C(=O)OC)[C@@]1([H])C[C@]2([H])N(CCc3c2[nH]c2ccccc32)CC1=CC +14.43 draft_01362_00064 12304047 CC[C@@]1(CN2CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(CC=O)[H])[H])[H] +14.53 draft_01362_00065 101630635 CCC1CN2CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(CC=5C6=C(C=CN5)C7=CC=CC=C7N6)[H])[H] +14.62 draft_01362_00066 101603155 C/C=C/1\CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)(CO)C(=O)OC +14.66 draft_01362_00067 134716663 C/C=C1/CN2CC[C@@]34CC=5C=C6C=7CCN8CCC[C@](CC)(CCC7NC6=CC5O[C@@]94[C@]2(C[C@]1([C@@](C(=O)OC)(N9C%10=CC=CC=C%103)[H])[H])[H])C8 +14.71 draft_01362_00068 11266327 CC=C1CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@H]3C=O +14.73 draft_01362_00069 45268651 CC[C@@H]1CN(C)[C@]2(CC=3C4=CC=CC=C4NC3C(C[C@@]1([C@H]2C(=O)OC)[H])=O)[H] +14.74 draft_01362_00070 14821383 CC[C@]1(CN2CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(C[C@]5(C6=C(CCN5C)C7=CC=CC=C7N6)[H])[H])[H])[H] +14.8 draft_01362_00071 442121 CN1CCc2c([nH]c3ccccc23)[C@@H]1C[C@H]1C[C@@H]2N(CCc3c2[nH]c2ccccc32)C[C@@H]1C=C +14.82 draft_01362_00072 134716652 C/C=C1/C[N+]2(C)CCC=3C4=CC=CC=C4N5C(CO)[C@]1(C[C@]2(C35)[H])[H] +14.82 draft_01362_00073 134716683 CC[C@]1(C[C@@]23CC4([C@]5(CCN4[C@@H]21)C6=CC=CC=C6NC5=C3C(=O)OC)[H])O +14.9 draft_01362_00074 134716668 C[C@@H]([C@@]1(C[C@]2(C[C@]3(C4=C(CCN(C2)[C@@]13[H])C=5C=C(C=CC5N4)OC)[H])[H])[H])O +14.91 draft_01362_00075 134716694 C/C=C1/CN2C3C[C@@]1(C4([C@@]2(C[C@]5(C6=CC=CC=C6N[C@@]35[H])[C@@H]4O)[H])C(=O)OC)[H] +14.99 draft_01362_00076 161765 CC[C@@]1(CN(C)C[C@]2(CC=3C4=CC=CC=C4NC3C(C[C@@]12[H])=O)C(=O)OC)[H] +15.01 draft_01362_00077 134716692 C/C=C1/CN2CC[C@]34CN5C6=C(C=CC=C6[C@]74[C@@]2(C[C@@]1([C@@](C(=O)OC)(N7C8=CC=CC=C83)[H])[H])[H])[C@@]9%10CCN%11CCC[C@@]%12(CC[C@@]95[C@@]%12(C)[H])[C@@]%10%11[H] +15.05 draft_01362_00078 92990 CC[C@]12CCC[N@@](C1)CCc1c(CC2)[nH]c2ccccc12 +15.06 draft_01362_00079 134716686 COC([C@@H]1C[C@@]23CCCN4C(CC5(C6=CC=CC=C6N(C)[C@]15CC2)[C@]34[H])=O)=O +15.07 draft_01362_00080 137628524 CC[C@H]1C[C@H]2CC3([C@H]1N(C2O)CCC4=C3NC5=C4C=CC(=C5[C@@H]6C[C@H]7[C@@H](CN([C@H](C7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)OC)[C-]=[O+]OC +15.2 draft_01362_00081 8969 COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O +15.2 draft_01362_00082 49863629 C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]5[C@@H]3N(C=C([C@H]5O)[C@H]\6CC7=[N+](C/C6=C/C)C=CC8=C7NC9=CC=CC=C89)C1=CC=CC=C41 +15.28 draft_01362_00083 442117 CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCc1c3[nH]c2cc(ccc12)[C@H]1C[C@@H]2C([C@@H](Cc3c1[nH]c1ccccc31)N(C)CC2=CC)C(=O)OC +15.32 draft_01362_00084 189778 CC=C1CN2CCC34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N(C6=CC=CC=C46)C(=O)C(=C5)C7CC89[C@H]1N7CC(=CC)[C@H](C1)[C@H]1[C@@H]8N(C(=O)C=C1)C1=CC=CC=C91 +15.32 draft_01362_00085 5281415 C/C=C\1/CN([C@@H]2CC3=C(C(=O)C[C@@H]1C2C(=O)OC)NC4=CC=CC=C34)C +15.34 draft_01362_00086 100217 [H][C@@]12C[C@H]3C[C@H](CC)[C@]1([H])N(CCc1c2[nH]c2ccccc12)C3 +15.35 draft_01362_00087 11764857 C/C=C\1/CN2[C@H]3C[C@@H]1C4=CCC(=O)N5[C@@H]4[C@]3(C[C@@H]2C6=C[C@H]7[C@H]\8C[C@H]9[C@@]1([C@H]7N(C6=O)C2=CC=CC=C21)CCN9C/C8=C/CO)C1=CC=CC=C15 +15.35 draft_01362_00088 134716653 C/C=C1/C2CC[N@+]3(CC[C@]4(C5=CC=CC=C5NC4=C2C(=O)OC)[C@@]13[H])[O-] +15.48 draft_01362_00089 134716676 C/C=C1/C[N+]2(C)CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(CC=5C6=C(C=CN5)C7=CC=CC=C7N6)[H])[H] +15.55 draft_01362_00090 10372073 C/C=C\1/CN2[C@H]3C[C@@H]1C4=CCC(=O)N5[C@@H]4[C@]3(C[C@@H]2[C@H]6[C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15 +15.64 draft_01362_00091 134716681 C/C=C1/C[N+]2(C)[C@]3(CC=4C5=CC=CC=C5NC4[C@@]2(C[C@@]1(C3C(=O)[O-])[H])[H])[H] +15.75 draft_01362_00092 442037 COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4([C@@H]3C[C@H]12)C(=O)Nc1cc(OC)c(OC)cc41 +15.76 draft_01362_00093 134716679 C/C=C1/CN2[C@]3(C[C@@]1(C4([C@@]2(CC5(C=6C=C(C=CC6N(C)[C@]35[H])O)[C@@]4(OC(C7=CC(=C(C(=C7)OC)OC)OC)=O)[H])[H])C(=O)OC)[H])[H] +15.81 draft_01362_00094 132576378? CC[C@@]1(CN2CC[C@@]34C5=CC=CC=C5N6[C@]4([C@@](CO[C@]6([C@@]([C@]/7(CC=8C9=C(C=C[N+]8CC7=CC)C=%10C=CC=CC%10N9)[H])(C(=O)OC)[H])[H])([C@]1(C[C@@]32[H])[H])[H])[H])[H] +15.89 draft_01362_00095 441080 [H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H] +15.95 draft_01362_00096 134716657 C[C@H]1[C@@H]2CN(C)CC[C@@]34C5=CC=CC=C5N[C@]4([C@](CO1)([C@]2(CC3=O)[H])[H])[H] +15.99 draft_01362_00097 134716655 CC[C@@]12CC[C@@]34[C@@](CCN(C[C@@]5([C@]1(O5)[H])[H])[C@@]23[H])(C=6C=C(C=CC6N4)[C@]7([C@@]8([C@]([C@@]9(CC)CC(=C%10[C@]%11(CCN7[C@@]9%11[H])C%12=CC=CC=C%12N%10)C(=O)OC)(O8)[H])[H])[H])[H] +16 draft_01362_00098 76323084 C/C=C/1\CN(CC[C@]23[C@@H]4[C@@H]([C@H]1CC2=O)CO[C@@H](C(=O)N4C5=CC=CC=C35)OC)C +16.03 draft_01362_00099 5471853? C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N(C6=CC=CC=C46)C(=O)C(=C5)[C@H]7C[C@@]89[C@H]1N7C/C(=C/C)/[C@H](C1)C1=CCC(=O)N([C@@H]18)C1=CC=CC=C91 +16.07 draft_01362_00100 11969719 C/C=C(/C=O)[C@@]1(CC2C3=C(CCN2C)C4=CC=CC=C4N3[C@](C1)(O)[H])[H] +16.11 draft_01362_00101 363275 CCC1=CC2CN3CCc4c([nH]c5ccccc45)[C@](C2)([C@@H]13)C(=O)OC +16.12 draft_01362_00102 73532 COC=1C=CC=2C=3CCN4C[C@]5(C[C@H]([C@@H]([C@H]([C@]5(C[C@@]4(C3NC2C1)[H])[H])C(=O)OC)OC)O)[H] +16.17 draft_01362_00103 11404482 C/C=C1/CN2[C@]3(CC=4C5=CC=CC=C5NC4[C@@]2(C[C@@]1([C@H]3C(=O)OC)[H])[H])[H] +16.27 draft_01362_00104 134716672 CC[C@]1(CN2CC[C@@]34C5=CC=CC=C5N6C[C@@]7(C[C@@]8(C[C@](CC)(N9CC[C@@]%10(C%11=CC=CC=C%11N=C7%10)C89)[H])[H])CC([C@]1(CC32)[H])=C46)[H] +16.28 draft_01362_00105 5462428 O1[C@H]2[C@]3(C(N(OC)C=4C=C(OC)C=CC34)=O)C[C@]5([C@@](C1)([C@H]([C@H](N5)CC)C2)[H])[H] +16.28 draft_01362_00106 134716646 CC[C@@]1(C[C@@]2(C[C@@]3(C4=C(CCN(C2)[C@]13[H])C5=CC(=C(C=C5N4)OC)[C@]6(C[C@]7([C@H](CC)CN(C)[C@@](CC=8C9=CC=CC=C9NC86)(C7C(=O)OC)[H])[H])O)C(=O)OC)[H])[H] +16.3 draft_01362_00107 134716654 CC[C@]1(C[C@]2(C[C@]3(C4=C(CCN(C2)C13)C5=CC(=C(C=C5N4)OC)OC)C(=O)OC)[H])[H] +16.3 draft_01362_00108 134716677 C/C=C1/CN(C)[C@]2(CC=3C4=CC=CC=C4N(C)C3C(CC1C2C(=O)OC)=O)[H] +16.33 draft_01362_00109 134716698 C/C=C1/CN2[C@](C[C@@]34C5=CC=CC=C5N6C(C=CC([C@]1(C[C@@]32[H])[H])[C@@]46[H])=O)([C@]7([C@]8([C@@]9([C@]%10(C[C@]%11([C@@]%12(CCN%11CC%10=CCO8)C%13=CC=CC=C%13N([C@@]9%12[H])C7=O)[H])[H])[H])[H])[H])[H] +16.43 draft_01362_00110 442114 [H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)C[C@@H]1CC)C(=C/OC)C(=O)OC +16.49 draft_01362_00111 10384401 C/C=C1/CN2CC[C@@]3(C4=CC=CC=C4N5C=C([C@]1(C[C@]2([C@]35O)[H])[H])C(=O)OC)O +16.6 draft_01362_00112 14634684 CC[C@]1(CN2CCC=3C4=CC(=C(C=C4NC3[C@@]2(C[C@@]1(CCO)[H])[H])OC)OC)[H] +16.62 draft_01362_00113 215338 CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21 +16.64 draft_01362_00114 10433813 C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1CC4=NC=CC5=C4NC6=C5C=C(C=C6)O)NC7=CC=CC=C37 +16.68 draft_01362_00115 94151 C=C[C@]1(CN2CC[C@]1(C[C@]2(C3=C(CCO)C4=CC=CC=C4N3)[H])[H])[H] +16.7 draft_01362_00116 3037997 C=C[C@]1(CN2CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(/C(=C(OC)/[H])/C(=O)OC)[H])[H])[H] +16.7 draft_01362_00117 134716674 CC[C@]12C=CCN3CC[C@@]4(C5=CC([C@]6(C=C[C@@]7(CC)CC(=C8[C@]9(CCN6[C@@]79[H])C=%10C=CC=C(C%10N8)O)C(=O)OC)[H])=C(C=C5NC4=C(C1)C(=O)OC)O)[C@]23[H] +16.74 draft_01362_00118 134716643 C/C=C1/C[N+]=2C=CC=3C=4C=CC=CC4NC3C2CC1CCO +16.74 draft_01362_00119 134716650 C/C=C1/CN2[C@]3(C[C@@]1(C(CO)(C(=O)OC)[C@@]45C[C@@]2(O[C@@]34NC6=CC=CC=C65)[H])[H])[H] +16.76 draft_01362_00120 12303796 C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC=C(C6)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H] +16.76 draft_01362_00121 102004769 CC[C@]1(C[C@@]2(CC3(C4=C(CCN(C2)[C@@]13[H])C=5C=C(C=CC5N4)OC)C(=O)OC)[H])[H] +16.78 draft_01362_00122 201935 [H][C@@]1(C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C[C@H]1CC)C(=C/OC)C(=O)OC +16.85 draft_01362_00123 73489 CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@](C2)([C@H]13)C(=O)OC +16.9 draft_01362_00124 134716658 C/C=C/1\CN2CC[C@@]34C2(CC[C@@H]1[C@H]3C(=O)OC)N(C5=C4C=C(C(=C5)C6=CC7=C(C=C6OC)N([C@@H]8[C@@]79CCN1C8C[C@H]([C@@H]9C(=O)OC)/C(=C\C)/C1)C)OC)C +16.96 draft_01362_00125 161336 [H][C@@]1(C[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)NCCc2c1[nH]c1ccccc21 +17.02 draft_01362_00126 67228 C(OC)(=O)C=1[C@]2(C[C@@]3(C4=C(C5=C(N4)C=C(C(=C5)OC)OC)CCN3C[C@]2([C@@H](OC1)C)[H])[H])[H] +17.16 draft_01362_00127 134716688 COC([C@@H]1C[C@@]23CCC[N+]4(CCC5(C6=CC=CC=C6N(C(=O)OC)[C@]15CC2)[C@]34[H])[O-])=O +17.23 draft_01362_00128 134716687 COC([C@@H]1C[C@@]23CCCN4CCC5(C6=CC=CC=C6N(C)[C@]15CC2)[C@]34[H])=O +17.32 draft_01362_00129 85074732 CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)(COC(=O)C)C(=O)OC +17.38 draft_01362_00130 134716703 C/C=C1/CN2CC[C@]34CC5C6CC7(C8=C(CC(C6CO[C@]5(C)O[C@]94[C@@]2(C[C@@]1([C@@](C(=O)OC)(N9C%10=CC=CC=C%103)[H])[H])[H])N7C)C%11=CC=CC=C%11N8C)[H] +17.46 draft_01362_00131 5385014 C/C=C1/CN2CCC=3C4=CC=CC=C4N5C3[C@@]2(C[C@@]1([C@H]5C(=O)OC)[H])[H] +17.49 draft_01362_00132 24767757 CC[C@]12CCCN[C@]1(N3C4=CC=CC=C4C(CCO)=C3CC2)[H] +17.52 draft_01362_00133 442122 CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5cc([C@H]6C[C@@H]7C([C@@H](Cc8c6[nH]c6ccccc86)N(C)CC7=CC)C(=O)OC)c(OC)cc45)[C@](C2)([C@H]13)C(=O)OC +17.54 draft_01362_00134 441975 C=1C=CC=2NC=3[C@]4(N(CCC3C2C1)C[C@]5([C@@](C(=CO[C@H]5C)C(OC)=O)(C4)[H])[H])[H] +17.77 draft_01362_00135 134716701 C/C=C\1/CN2[C@H]3C[C@@H]1C4([C@@H]2CC5([C@@H]3N(C6=CC=CC=C65)C)[C@@H]4OC(=O)/C=C/C7=CC(=C(C(=C7)OC)OC)OC)C(=O)OC +17.96 draft_01362_00136 134716690 C1C[C@]23CC(C4(CC2)C5(CCN(C1)[C@@H]35)C6=CC(=CC=C6N4C)CC7=CC=C8C(=C7)[C@@]9%10CCN%11CCC[C@@]%12(CC([C@@]9(CC%12)N8)C(O)=O)[C@@H]%10%11)C(OC)=O +18.12 draft_01362_00137 14442600 CC[C@@]12CCCN3C(C=C(C4=CC=CC=C4NC(CC1)=O)[C@@]23O)=O +18.14 draft_01362_00138 1268096 C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45 +18.2 draft_01362_00139 134716695 C/C=C1/CN2CCC=3C4=CC=CC=C4[NH2+]C3[C@@]2(C[C@@]1([C@](CC5=CN6C[C@]7([C@H](C)OC=C([C@]7(CC6=C8C5=C9C=CC=CC9=N8)[H])C(=O)OC)[H])(C(=O)OC)[H])[H])[H] +18.23 draft_01362_00140 20485 [H][C@@]12N3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC +18.29 draft_01362_00141 441983 C=Cc1cncc2c1cc1-c3[nH]c4ccccc4c3CCn1c2=O +18.31 draft_01362_00142 439666 [H][C@@]12C[C@H](C(C=O)C(=O)OC)C(CN1CCc1c2[nH]c2ccccc12)=C/C +18.5 draft_01362_00143 5462421 OC[C@H](C=C)[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1 +18.62 draft_01362_00144 241903 [H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC +18.63 draft_01362_00145 442136 CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCc1c3[nH]c2cc(OC)ccc12 +18.73 draft_01362_00146 134716691 CC[C@@]12CCCN3CCC=4C5=CC=CC=C5N([C@@](C1)(C=6C=CC7=C(C6)[C@@]89CCN%10CCC[C@@]%11(CC[C@@]8([C@@](C%11)(C(=O)OC)[H])N7C)[C@@]9%10[H])[H])C4[C@@]23[H] +19.49 draft_01362_00147 9548854 [H][C@]12N3CCCC11CCC4(CC1)Nc1ccccc1[C@]24CC3 +19.52 draft_01362_00148 134716689 CN1C=2C=CC(CC=3C=CC4=C(C3)[C@@]56CCN7CCC[C@@]8(CC([C@@]5(CC8)N4C)C(OC)=O)[C@@H]67)=CC2C9%10CCN%11CCC[C@@]%12(CC(C91CC%12)C(OC)=O)[C@@H]%10%11 +19.64 draft_01362_00149 134716705 C/C=C1/CN2CC[C@@]34C5=CC=CC=C5N6[C@@]([C@]1(C[C@]2([C@]36OC(C7=C4C=CC(=C7O)O)=O)[H])[H])(C(=O)OC)[H] +19.99 draft_01362_00150 15376 [H][C@]12N3CCC[C@@]1(CC)C[C@](O)(C(=O)OC)n1c2c(CC3)c2ccccc12 +21.48 draft_01362_00151 96364 Cc1nccc2c(C)c3[nH]c4ccccc4c3cc12 +21.85 draft_01362_00152 5770 [H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2 +22.14 draft_01362_00153 14313083 C1=CC=C2C(=C1)C=3CCN4C(=C5C=CC=6C=NC=C(C65)C4=O)C3N2 +22.61 draft_01362_00154 101277346 C/C=C/1\CN2[C@H]3CC45[C@@H]([C@H]3[C@H]1CC2[C@@H]4N(C6=CC=CC=C56)C)OC(=O)C7=CC(=C(C(=C7)OC)OC)OC +22.61 draft_01362_00155 134716645 CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2=O)CCC4=C3NC5=CC(=C(C=C45)[C@H]6CC7[C@@H](CN(C([C@H]7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)OC)C(=O)OC +23.22 draft_01362_00156 132576376 CCC1=C(CC(=O)OC)[C@](C=2C3=C(C=CN2)C4=CC=CC=C4N3)(O)OC1=O +23.26 draft_01362_00157 73534 [H][C@@]12C[C@]3(CN4CC[C@@]56C(Nc7ccccc57)=C(C[C@@]5(CCO[C@@]35[H])[C@]46[H])C(=O)OC)CN3c4c(OC)cccc4[C@@]4(CCN5CC[C@]6([H])OCC[C@]6(C1)[C@@]45[H])[C@]23O +24.09 draft_01362_00158 56662978 [H][C@@]12C[C@@]34CC[C@@]11N(C(=O)OC)c5ccccc5[C@@]1(CCN3C(=O)C=C4)OC2=O +25.06 draft_01362_00159 134716666 COC(C1C[C@@]23C=CC(N3CCC4(C5=CC=CC=C5N(C(=O)OC)[C@@]14CC2)C(=O)OC)=O)=O +25.8 draft_01362_00160 134716659 CC[C@@]12C[C@]3([C@]4([C@]5(CC)C[C@@]67CC(=C8[C@@](CCN46)(C9=CC=CC=C9N8)[C@@]7(N%10C%11=CC=CC=C%11[C@@]%12(CCN(C[C@@]%13([C@]1(O%13)[H])[H])[C@@]2%12[H])[C@]3%10O5)[H])C(=O)OC)[H])[H] +26.66 draft_01362_00161 10345799 OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CCc5c4[nH]c4ccccc54)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O +26.86 draft_01362_00162 10163855 C=C[C@@H]1[C@@]2(C[C@@]3(C4=C(CCN3C(C2=CO[C@]1(O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)[H])=O)C6=CC=CC=C6N4)[H])[H] +26.94 draft_01362_00163 134716685 COC([C@@H]1C[C@@]23CCCN4CCC5(C6=CC=CC=C6N(C(=O)OC)[C@]15CC2)[C@]34[H])=O +26.97 draft_01362_00164 134716678 CCC1=C(CC(=O)OC)C(C=2C3=C(C=CN2)C4=CC=CC=C4N3)(OC)OC1=O +27.21 draft_01362_00165 24360 CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O +27.33 draft_01362_00166 10969739 C[C@@H]1[C@@H](C=O)[C@@]2(C[C@]3(C4=C(CCN3C(C2=CO1)=O)C5=CC=CC=C5N4)[H])[H] +28.08 draft_01362_00167 134716673 COC=1C=CC2=C(C1)[C@@]34CCN5C(C=C[C@@]65CC[C@]4([C@H]3C6)N2C(=O)OC)=O +28.84 draft_01362_00168 134716648 CC=1C=CC2=C(C1)C=3CCN4C[C@]5(CC[C@@](C([C@]5(C[C@]4(C3N2)[H])[H])(C(=O)OC)[H])(O)[H])[H] +29.88 draft_01362_00169 101277370 CC1[C@@]2(O1)CN([C@H]3C[C@@H]2[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)OC(=O)C5)(COC(=O)/C=C/C7=CC=CC=C7)C(=O)OC)C diff --git a/raw_data/studies.tsv b/raw_data/studies.tsv index 9102d281f..30de5632b 100644 --- a/raw_data/studies.tsv +++ b/raw_data/studies.tsv @@ -416,3 +416,4 @@ id name url pmid source method.type comment missing information authors mail 0417 ROASMI_45 10.1038/s41592-019-0358-2 Submitted by Fangyuan Sun flowrate:0.3-0.4 Tsugawa, H., Nakabayashi, R., Mori, T. et al 0418 ROASMI_41 10.1016/j.aca.2019.02.001 Submitted by Fangyuan Sun Yezhen Huang, Yu Jiao, Yiqiao Gao, et al 0419 ROASMI_59 10.1038/s41597-019-0305-1 Submitted by Fangyuan Sun column temperature Olivier-Jimenez, D., Chollet-Krugler, M., Rondeau, D. et al. +0420 ROASMI_60 10.1038/s41597-019-0028-3 Submitted by Fangyuan Sun Fox Ramos, A.E., Le Pogam, P., Fox Alcover, C. et al