diff --git a/processed_data/0431/0431_descriptors_canonical_success.tsv b/processed_data/0431/0431_descriptors_canonical_success.tsv new file mode 100644 index 000000000..327224fa6 --- /dev/null +++ b/processed_data/0431/0431_descriptors_canonical_success.tsv @@ -0,0 +1,37 @@ +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 +0431_00001 11.996268719475419 15.999994128882316 -0.4052232984100095 0.2602052245538555 3.7298807170158756 9.381717700379419 0.7777777777777778 -1.3430000000000002 219.2353437310134 0 7 1.79 3 10 14 0 32 0 0 -0.9769999999999993 0.9545289999999986 51.58620000000001 1 0 0 0 0 0 0 0 0 0 0 0 0.4876987444025318 66 414 19 27.899206804867458 1.8599471203244973 15.028064954620318 12.097273780790214 2.930791173830103 4.807354922057604 106.86000000000001 0.8 0.4444444444444444 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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 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4.12167957346759 2.6270100977117443 1.8680736994055074 1.0463194779215614 0.5955220308284976 0.3190355937288492 5.112076558222283 2.6821625941888176 1.6785204581282325 0.9248416018158007 0.5188532963609555 0.21177043197566808 0.08701191038514568 0.032252965141675555 0.7216878364870323 0.7603103630798289 0.6645576245573468 0.16392187546244336 0.15311485106265382 0.08646295265566928 0.6123724356957946 0 0 0 0.13603796100280632 0 0 0 0 0 0.14433756729740646 0.10206207261596577 0.07216878364870323 0 0 0.037267799624996496 0.02151657414559676 0.012422599874998832 0 0 2 3 0 0 0 0 0 396.90660388671887 423.25392909399426 493.4239447834475 290.5738028261719 225.7286033417969 12.268898673634853 11.328911686986906 14.297179090623889 7.99654782062602 6.99654782062602 0.31747603350182196 -0.1942655629295429 0.05049162955768785 0.013104633019515123 -0.04579695932921245 2 4 9.497242 18.364758 diff --git a/processed_data/0431/0431_fingerprints_ecfp6_canonical_success.tsv b/processed_data/0431/0431_fingerprints_ecfp6_canonical_success.tsv new file mode 100644 index 000000000..a3dc5acf1 --- /dev/null +++ b/processed_data/0431/0431_fingerprints_ecfp6_canonical_success.tsv @@ -0,0 +1,37 @@ +id bits.on +0431_00001 20,94,144,145,153,198,207,270,313,326,353,360,390,434,480,493,503,508,516,529,530,535,541,554,626,669,681,727,752,766,857,886,917,948,977 +0431_00002 20,39,49,94,107,118,141,153,207,297,481,508,527,626,635,727,802,852,948,949 +0431_00003 14,20,94,107,118,128,141,145,153,157,186,207,226,231,250,257,270,284,285,366,387,403,427,480,481,508,516,530,566,626,627,635,673,690,692,727,739,757,871,917,927,984,997,1006 +0431_00004 20,94,107,113,118,141,153,207,231,250,284,341,440,481,508,530,616,626,635,727,940,976,984 +0431_00005 20,51,94,107,118,141,153,174,207,231,250,270,341,360,441,481,504,508,516,552,558,626,635,636,643,679,727,778,789,986 +0431_00006 12,19,20,44,56,65,89,94,107,117,118,124,134,139,141,153,163,172,183,192,203,207,231,250,319,333,369,374,405,414,422,436,448,461,464,467,470,481,486,488,508,511,524,525,558,566,580,625,626,629,635,638,671,678,680,690,719,727,728,755,783,791,822,887,919,936,948,955,959,960,968,974,975,980,990 +0431_00007 20,89,94,107,113,153,167,207,231,341,349,440,449,481,508,512,516,530,536,602,613,626,673,727,739,762,797,940,948,960 +0431_00008 20,94,107,153,167,207,231,247,261,349,383,480,508,512,516,530,536,602,613,626,673,727,739,752,762,797,948,960 +0431_00009 20,124,138,153,171,207,272,282,294,347,362,387,423,434,497,508,511,526,536,575,627,640,700,727,776,827,833,888,916,919,948,994,1022 +0431_00010 20,62,124,138,153,171,182,207,225,272,306,338,347,387,423,434,497,508,511,526,530,536,575,627,640,700,727,747,827,833,888,915,916,919,948,994 +0431_00011 14,20,94,107,118,141,153,156,207,231,247,250,262,451,461,481,494,495,508,626,635,705,727,895,921,948 +0431_00012 20,94,107,153,167,188,207,231,363,415,508,512,516,523,526,602,613,626,673,727,739,762,797,881,915,948,960,992,995,1015 +0431_00013 5,20,94,107,118,134,141,153,180,207,231,250,259,341,375,376,441,480,481,490,508,511,516,522,602,626,635,642,657,659,668,673,679,698,727,739,778,825,913,915,916,989 +0431_00014 20,57,94,107,118,141,153,199,207,244,266,292,320,347,481,508,512,588,626,635,692,727,757,763,894,954 +0431_00015 20,138,153,197,207,301,387,390,434,508,511,526,575,626,627,700,707,727,754,779,831,833,919,932,948 +0431_00016 57,153,266,347,378,430,508,540,566,588,600,626,692,700,718,763,833,919,932,948,954,981,994 +0431_00017 20,24,32,54,57,89,130,134,139,153,163,165,167,169,193,236,245,256,263,269,277,300,302,311,326,327,330,346,347,364,369,374,376,391,412,434,435,452,461,466,474,475,492,494,506,508,516,524,536,545,555,558,565,569,600,611,626,638,641,657,662,680,692,719,727,762,763,766,773,785,787,791,806,810,900,905,915,919,936,948,952,954,960,968,974 +0431_00018 20,138,153,171,207,272,280,347,387,421,423,434,497,508,511,526,560,575,627,700,727,762,827,833,886,888,916,919,948,1019 +0431_00019 20,94,107,141,199,207,241,406,481,508,544,626,727,750,802,948 +0431_00020 20,49,124,138,148,153,171,207,272,347,387,390,423,434,497,508,511,526,536,551,563,575,627,640,674,700,727,802,827,833,885,888,916,919,948 +0431_00021 20,94,107,141,207,335,481,508,626,727,802,867,948 +0431_00022 14,119,134,220,245,298,424,449,454,479,506,508,575,582,649,662,727,837,896,937,948,968,981 +0431_00023 15,89,122,134,139,153,173,185,199,220,245,311,326,330,340,370,379,461,506,508,524,533,538,569,575,580,582,626,632,649,662,671,675,782,791,806,836,841,850,918,920,930,936,948,964,968,974,1019 +0431_00024 15,20,68,134,211,220,255,305,341,405,432,481,487,490,508,531,550,580,585,605,708,725,727,846,866,911,948,968 +0431_00025 20,94,128,153,480,508,516,626,727,802,897,909,927,948,998 +0431_00026 6,14,19,44,56,65,89,124,134,139,153,163,172,192,244,281,306,319,369,374,405,415,422,436,461,464,481,486,524,525,558,566,580,625,626,629,638,678,680,690,719,728,755,783,791,881,887,915,919,936,948,959,960,968,974,975,1015,1017 +0431_00027 20,81,116,123,134,170,272,341,385,393,405,432,481,487,508,550,585,725,727,850,880,897,898,922,968 +0431_00028 20,31,62,68,83,94,96,107,118,134,141,153,207,211,231,265,279,315,347,387,442,481,487,508,511,550,563,626,635,699,727,748,859,887,968,1001,1022 +0431_00029 20,94,107,118,141,153,207,231,250,326,348,481,508,626,635,666,727,776,839 +0431_00030 15,54,57,89,122,134,139,153,161,173,185,220,245,266,340,347,370,379,446,452,461,506,508,524,533,538,555,569,575,580,582,584,588,626,649,662,671,675,692,693,743,763,784,791,806,836,841,850,918,920,930,936,948,954,964,968,974,1019 +0431_00031 20,52,64,94,96,107,118,134,141,153,182,207,272,372,383,389,407,479,481,487,503,508,550,603,626,635,654,662,714,727,762,778,786,797,812,849,893,896,921,951,968,989 +0431_00032 20,94,134,160,177,195,252,304,366,387,395,405,445,469,479,508,510,551,611,626,662,727,787,850,968,973 +0431_00033 20,94,134,160,177,195,252,304,366,387,395,405,445,469,479,508,510,551,611,626,662,727,787,850,968,973 +0431_00034 47,134,195,203,245,270,405,422,481,506,508,552,578,587,604,662,668,686,789,887,899,914,968 +0431_00035 20,49,63,88,94,107,144,153,202,207,298,305,355,373,408,480,508,530,601,626,672,727,756,767,802,948 +0431_00036 153,326,626,666,700,718,833,916,919,932,948 diff --git a/processed_data/0431/0431_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0431/0431_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..81ffc6b87 --- /dev/null +++ b/processed_data/0431/0431_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,18 @@ +id bits.on +0431_00003 20,56,94,105,107,128,129,141,153,186,207,217,231,257,270,357,365,366,387,480,481,508,516,530,583,626,674,692,706,727,739,757,776,789,812,829,834,871,917,927,947,952,1006 +0431_00006 19,20,56,65,89,94,107,134,139,141,153,155,159,172,197,207,212,217,231,261,264,319,333,351,387,398,401,405,422,436,442,461,481,486,508,524,525,558,566,580,625,626,629,653,671,678,684,690,700,719,727,728,755,776,783,789,813,822,840,860,887,905,935,936,938,948,955,960,968,974,975,980,990 +0431_00007 20,45,56,94,107,113,153,207,231,341,440,465,481,508,516,530,626,647,655,727,734,739,762,797,893,896,930,940,948,960 +0431_00008 20,45,56,94,97,107,153,207,231,261,367,480,508,516,530,626,647,655,727,734,739,752,762,797,893,896,948,960 +0431_00010 20,62,124,128,138,153,171,182,207,224,225,272,306,319,347,387,434,437,497,508,511,526,530,575,627,640,700,727,733,747,827,833,915,919,948,994 +0431_00012 20,43,56,94,107,153,188,207,231,265,337,363,508,516,626,647,655,721,727,734,739,762,797,881,896,915,948,960,992,1015 +0431_00013 5,20,94,107,134,141,153,180,202,207,217,231,259,341,375,376,463,480,481,508,511,516,522,545,602,626,642,659,668,673,698,727,739,771,776,778,789,825,913,915,916,989 +0431_00017 20,24,57,66,85,87,89,107,112,134,139,153,159,167,169,173,177,197,212,227,236,245,257,263,269,277,285,300,311,312,326,334,347,351,361,364,374,387,401,402,410,434,442,452,461,474,475,492,506,507,508,516,524,555,565,569,626,630,643,657,662,692,703,719,727,743,762,763,766,790,806,860,874,900,915,925,936,948,952,954,960,964,968,974,980,997 +0431_00018 20,128,138,153,171,207,224,272,280,347,387,434,497,508,511,526,575,627,654,700,727,733,762,827,833,886,919,948,993,1019 +0431_00020 20,49,124,128,138,148,153,171,191,207,224,272,319,347,387,434,497,508,511,526,551,563,575,627,640,674,700,727,733,802,827,833,885,919,948 +0431_00023 15,31,85,89,127,134,139,153,185,220,245,283,301,303,311,314,326,340,379,413,430,442,461,477,506,508,524,533,569,575,582,626,638,649,662,671,675,742,806,814,824,874,918,936,948,964,968,974,980 +0431_00026 19,56,65,89,134,139,153,155,159,167,172,197,212,244,319,351,387,401,405,422,436,442,461,481,486,524,525,558,566,580,621,625,626,629,653,658,678,690,711,719,728,755,783,785,791,881,887,915,935,936,948,960,968,974,975,990,1015,1017 +0431_00028 20,31,62,68,94,96,102,107,116,134,141,153,169,207,211,228,265,315,347,387,442,481,487,508,511,550,563,587,626,699,727,776,789,859,887,968,1001 +0431_00030 15,57,89,109,127,128,134,139,153,173,185,220,245,266,283,301,303,314,340,347,379,413,442,461,477,506,508,524,533,555,569,575,582,588,626,638,649,662,671,675,687,692,743,763,806,814,816,824,874,918,932,936,948,954,964,968,974,980 +0431_00031 19,20,58,64,94,96,107,134,141,153,207,214,269,272,372,383,389,407,479,481,487,503,508,550,603,615,626,654,662,714,727,762,776,778,786,789,797,812,893,896,968,989 +0431_00032 20,94,134,160,177,195,252,304,366,387,395,405,445,469,479,508,510,551,611,626,662,727,787,850,968,973 +0431_00033 20,94,134,160,177,195,252,304,366,387,395,405,445,469,479,508,510,551,611,626,662,727,787,850,968,973 diff --git a/processed_data/0431/0431_fingerprints_maccs_canonical_success.tsv b/processed_data/0431/0431_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..af52911ff --- /dev/null +++ b/processed_data/0431/0431_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,37 @@ +id bits.on +0431_00001 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0431_00002 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0431_00003 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0431_00004 54,84,90,91,92,95,104,110,111,117,123,131,132,136,139,142,146,147,151,154,155,156,157,158,159,161,164 +0431_00005 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0431_00006 38,49,54,57,61,62,65,72,75,77,79,80,83,84,85,86,88,89,90,91,92,93,95,96,97,98,104,105,110,111,115,116,117,120,121,122,123,127,129,131,132,133,135,137,138,139,140,142,143,146,147,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0431_00007 54,84,90,91,92,95,104,108,110,111,117,123,131,132,136,139,140,142,146,147,151,154,155,156,157,158,159,160,161,164 +0431_00008 54,90,91,92,95,104,108,110,111,117,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,160,161,164 +0431_00009 30,49,74,85,86,89,93,95,100,108,112,114,115,122,123,126,128,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0431_00010 30,49,74,85,86,89,93,95,100,108,112,114,115,122,123,126,128,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0431_00011 51,54,60,61,67,73,84,86,88,90,91,93,95,102,104,111,115,116,123,124,131,132,136,139,146,147,148,151,153,154,155,156,157,158,159,160,161,164 +0431_00012 54,86,88,90,91,92,93,95,104,108,110,111,115,116,117,123,131,136,139,146,147,149,151,153,154,155,156,157,158,159,160,161,164 +0431_00013 25,43,53,54,77,78,84,90,91,95,97,100,104,106,111,118,119,123,131,132,136,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0431_00014 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0431_00015 30,49,74,85,86,89,93,95,100,104,108,112,115,122,123,132,139,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0431_00016 29,30,43,48,49,69,74,85,86,90,91,93,95,100,102,106,109,111,112,115,116,122,124,126,130,131,132,138,139,140,141,146,147,148,149,153,155,157,158,159,160,161,164 +0431_00017 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0431_00018 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0431_00019 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 +0431_00020 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,128,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0431_00021 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0431_00022 37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,127,131,136,137,142,143,144,150,151,154,156,159,160,161,162,163,164,165 +0431_00023 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0431_00024 65,80,84,92,97,98,110,117,121,137,142,144,150,151,154,156,158,160,161,162,163,164,165 +0431_00025 54,82,86,93,95,100,104,115,123,131,132,139,151,153,154,155,157,158,159,160,161,164 +0431_00026 38,54,57,62,65,72,75,77,79,80,83,84,85,86,88,89,90,91,92,93,95,96,97,98,105,110,115,117,120,121,122,127,131,132,133,135,137,139,142,143,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0431_00027 65,80,84,92,97,98,110,117,121,137,142,151,154,156,158,161,162,163,164,165 +0431_00028 54,84,90,91,95,97,104,111,123,131,132,133,135,136,139,142,144,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0431_00029 53,54,82,84,90,91,95,97,104,109,111,123,131,132,139,146,147,151,153,154,155,156,157,158,159,161,164 +0431_00030 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0431_00031 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0431_00032 65,77,79,83,96,99,120,121,123,131,137,139,142,151,154,156,157,159,161,162,164,165 +0431_00033 65,77,79,83,96,99,120,121,123,131,137,139,142,151,154,156,157,159,161,162,164,165 +0431_00034 37,38,43,65,77,80,84,97,98,106,110,113,117,120,121,127,131,133,135,137,142,143,151,154,156,158,161,162,163,164,165 +0431_00035 53,54,66,72,89,90,91,104,112,116,123,131,132,136,139,140,146,152,154,155,157,159,160,164 +0431_00036 30,49,74,82,85,86,93,95,100,104,109,111,112,115,116,122,132,138,139,141,147,148,149,153,155,157,158,160,161,164 diff --git a/processed_data/0431/0431_fingerprints_maccs_isomeric_success.tsv b/processed_data/0431/0431_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..8078a74b1 --- /dev/null +++ b/processed_data/0431/0431_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,18 @@ +id bits.on +0431_00003 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0431_00006 38,49,54,57,61,62,65,72,75,77,79,80,83,84,85,86,88,89,90,91,92,93,95,96,97,98,104,105,110,111,115,116,117,120,121,122,123,127,129,131,132,133,135,137,138,139,140,142,143,146,147,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0431_00007 54,84,90,91,92,95,104,108,110,111,117,123,131,132,136,139,140,142,146,147,151,154,155,156,157,158,159,160,161,164 +0431_00008 54,90,91,92,95,104,108,110,111,117,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,160,161,164 +0431_00010 30,49,74,85,86,89,93,95,100,108,112,114,115,122,123,126,128,132,136,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0431_00012 54,86,88,90,91,92,93,95,104,108,110,111,115,116,117,123,131,136,139,146,147,149,151,153,154,155,156,157,158,159,160,161,164 +0431_00013 25,43,53,54,77,78,84,90,91,95,97,100,104,106,111,118,119,123,131,132,136,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0431_00017 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0431_00018 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0431_00020 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,128,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0431_00023 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0431_00026 38,54,57,62,65,72,75,77,79,80,83,84,85,86,88,89,90,91,92,93,95,96,97,98,105,110,115,117,120,121,122,127,131,132,133,135,137,139,142,143,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0431_00028 54,84,90,91,95,97,104,111,123,131,132,133,135,136,139,142,144,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0431_00030 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0431_00031 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0431_00032 65,77,79,83,96,99,120,121,123,131,137,139,142,151,154,156,157,159,161,162,164,165 +0431_00033 65,77,79,83,96,99,120,121,123,131,137,139,142,151,154,156,157,159,161,162,164,165 diff --git a/processed_data/0431/0431_fingerprints_pubchem_canonical_success.tsv b/processed_data/0431/0431_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..d0e8f244f --- /dev/null +++ b/processed_data/0431/0431_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,37 @@ +id bits.on +0431_00001 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0431_00002 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0431_00003 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0431_00004 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,583,593,618,638,644,681,684,685,686,692,694,695,696 +0431_00005 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,537,541,561,567,580,583,593,614,618,638,644,646,647,655,681,684,685,692,696,703 +0431_00006 10,11,12,15,16,17,19,20,21,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,333,339,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,413,417,419,421,432,438,439,441,442,443,444,448,450,451,453,454,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,537,539,541,546,548,550,556,561,567,568,570,572,573,580,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,655,657,658,659,660,663,664,675,681,683,684 +0431_00007 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0431_00008 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,683,685,686,691,694,695 +0431_00009 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0431_00010 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0431_00011 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,415,421,441,444,453,458,466,508,529,536,537,567,580,587,618,638,644 +0431_00012 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,657,660 +0431_00013 10,11,12,15,16,17,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,419,421,441,444,451,453,454,488,520,529,536,537,541,561,567,580,581,583,593,597,603,614,618,638,639,644,655,660,681,682,684,685,687,688,692,696 +0431_00014 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 +0431_00015 10,11,15,19,20,284,285,286,287,309,333,340,342,345,346,347,352,353,366,367,375,381,391,392,407,421,441,444,453,536,541,567,572,580,582,593,614,618,638,640,643,660,683,686 +0431_00016 10,11,15,19,20,21,31,284,285,286,287,309,315,345,346,347,352,353,366,367,375,391,392,408,412,426,457,541,567,660 +0431_00017 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,616,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703,704 +0431_00018 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0431_00019 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 +0431_00020 10,11,12,15,19,20,21,284,285,286,287,333,334,336,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686,709 +0431_00021 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0431_00022 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,373,374,375,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,529,531,536,539,541,546,550,554,556,561,573,577,581,586,594,597,600,602,614,622,625,629,637,646,647,648,651,655,658,673,674,675 +0431_00023 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0431_00024 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,385,388,391,394,397,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,657,658,661,665,666,669,672,673,674,678,679,680,684,685,696,709,710,711 +0431_00025 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,537,541,567,603,660 +0431_00026 10,11,12,15,16,17,19,20,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,333,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,413,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,683,684 +0431_00027 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,385,388,391,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0431_00028 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,385,394,407,417,421,431,433,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,529,536,537,546,547,550,553,554,557,565,567,571,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,624,625,634,635,638,641,644,661,665,666,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,759,822 +0431_00029 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,580,618,638,639,644,682,687 +0431_00030 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0431_00031 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0431_00032 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,436,438,441,442,443,444,446,447,448,450,451,453,454,465,471,473,483,485,486,488,489,491,492,496,500,503,505,507,517,520,521,522,524,525,528,529,539,540,541,546,547,548,554,556,557,561,565,570,573,574,585,586,597,600,612,614,620,637,644,655,658,661,665,668,672,673,675,678,679 +0431_00033 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,436,438,441,442,443,444,446,447,448,450,451,453,454,465,471,473,483,485,486,488,489,491,492,496,500,503,505,507,517,520,521,522,524,525,528,529,539,540,541,546,547,548,554,556,557,561,565,570,573,574,585,586,597,600,612,614,620,637,644,655,658,661,665,668,672,673,675,678,679 +0431_00034 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,345,346,352,356,359,366,371,372,373,374,376,377,379,380,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,489,492,496,503,505,507,517,520,522,524,528,531,539,540,541,546,547,550,556,561,573,577,586,594,597,602,614,622,629,637,644,646,647,648,655,658,675 +0431_00035 10,11,19,20,21,284,285,287,309,333,334,336,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,710,711,713 +0431_00036 10,11,15,19,284,285,286,287,309,345,346,347,352,353,366,367,375,391,392,407,541,567,572,660 diff --git a/processed_data/0431/0431_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0431/0431_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..b390bc859 --- /dev/null +++ b/processed_data/0431/0431_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,18 @@ +id bits.on +0431_00003 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0431_00006 10,11,12,15,16,17,19,20,21,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,333,339,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,413,417,419,421,432,438,439,441,442,443,444,448,450,451,453,454,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,537,539,541,546,548,550,556,561,567,568,570,572,573,580,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,655,657,658,659,660,663,664,675,681,683,684 +0431_00007 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0431_00008 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,683,685,686,691,694,695 +0431_00010 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0431_00012 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,657,660 +0431_00013 10,11,12,15,16,17,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,419,421,441,444,451,453,454,488,520,529,536,537,541,561,567,580,581,583,593,597,603,614,618,638,639,644,655,660,681,682,684,685,687,688,692,696 +0431_00017 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,616,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703,704 +0431_00018 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0431_00020 10,11,12,15,19,20,21,284,285,286,287,333,334,336,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686,709 +0431_00023 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0431_00026 10,11,12,15,16,17,19,20,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,333,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,413,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,683,684 +0431_00028 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,385,394,407,417,421,431,433,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,529,536,537,546,547,550,553,554,557,565,567,571,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,624,625,634,635,638,641,644,661,665,666,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,759,822 +0431_00030 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0431_00031 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0431_00032 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,436,438,441,442,443,444,446,447,448,450,451,453,454,465,471,473,483,485,486,488,489,491,492,496,500,503,505,507,517,520,521,522,524,525,528,529,539,540,541,546,547,548,554,556,557,561,565,570,573,574,585,586,597,600,612,614,620,637,644,655,658,661,665,668,672,673,675,678,679 +0431_00033 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,436,438,441,442,443,444,446,447,448,450,451,453,454,465,471,473,483,485,486,488,489,491,492,496,500,503,505,507,517,520,521,522,524,525,528,529,539,540,541,546,547,548,554,556,557,561,565,570,573,574,585,586,597,600,612,614,620,637,644,655,658,661,665,668,672,673,675,678,679 diff --git a/processed_data/0431/0431_gradient.tsv b/processed_data/0431/0431_gradient.tsv new file mode 100644 index 000000000..55ef5d7b4 --- /dev/null +++ b/processed_data/0431/0431_gradient.tsv @@ -0,0 +1,6 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.15 95 5 +8 0.15 75 25 +14 0.15 30 70 +20 0.15 5 95 +23 0.15 5 95 diff --git a/processed_data/0431/0431_info.tsv b/processed_data/0431/0431_info.tsv new file mode 100644 index 000000000..cdff10ab2 --- /dev/null +++ b/processed_data/0431/0431_info.tsv @@ -0,0 +1,2 @@ +id authors name url +0431 Jian Guo, Tao Huan ROASMI_08 10.1021/acs.analchem.9b05135 diff --git a/processed_data/0431/0431_metadata.tsv b/processed_data/0431/0431_metadata.tsv new file mode 100644 index 000000000..b79e605c5 --- /dev/null +++ b/processed_data/0431/0431_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 +0431 Waters ACQUITY UPLC BEH C18 L1 100 1 1.7 -1 0.15 0.33333333333333337 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 0 100 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 95 5 0 0 5 95 0 0 diff --git a/processed_data/0431/0431_metadata.yaml b/processed_data/0431/0431_metadata.yaml new file mode 100644 index 000000000..422f0bd4e --- /dev/null +++ b/processed_data/0431/0431_metadata.yaml @@ -0,0 +1,21 @@ +id: '0431' +column: + name: Waters ACQUITY UPLC BEH C18 + usp.code: L1 + length: 100 + id: 1 + particle.size: 1.7 + temperature: -1 + flowrate: 0.15 + t0: 0.3333333333333333 +eluent: + A: + h2o: 100 + formic: + value: 0.1 + unit: '%' + B: + acn: 100 + formic: + value: 0.1 + unit: '%' diff --git a/processed_data/0431/0431_report_canonical.pdf b/processed_data/0431/0431_report_canonical.pdf new file mode 100644 index 000000000..5b02a96c4 Binary files /dev/null and b/processed_data/0431/0431_report_canonical.pdf differ diff --git a/processed_data/0431/0431_report_isomeric.pdf b/processed_data/0431/0431_report_isomeric.pdf new file mode 100644 index 000000000..8eb13c3de Binary files /dev/null and b/processed_data/0431/0431_report_isomeric.pdf differ diff --git a/processed_data/0431/0431_rtdata_canonical_success.tsv b/processed_data/0431/0431_rtdata_canonical_success.tsv new file mode 100644 index 000000000..ae5f13c3b --- /dev/null +++ b/processed_data/0431/0431_rtdata_canonical_success.tsv @@ -0,0 +1,37 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0431_00001 C9H17NO5 0.7 CC(C)(CO)C(C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) GHOKWGTUZJEAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0431_00002 C6H13NO2 0.7 CC(C)CC(C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) ROHFNLRQFUQHCH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0431_00003 C10H17N3O6S 3 C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19) RWSXRVCMGQZWBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0431_00004 C5H10N2O3 0.8 C(CC(=O)N)C(C(=O)O)N InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) ZDXPYRJPNDTMRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0431_00005 C6H13N3O3 0.5 C(CC(C(=O)O)N)CNC(=O)N InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) RHGKLRLOHDJJDR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0431_00006 C15H23N6O5S 0.6 C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1 MEFKEPWMEQBLKI-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) 5'-deoxy-5'-thionucleosides (CHEMONTID:0004503) NA (NA) NA (NA) +0431_00007 C7H12N2O4 0.6 CC(=O)NC(CCC(=O)N)C(=O)O InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13) KSMRODHGGIIXDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0431_00008 C7H11NO5 0.6 CC(=O)NC(CCC(=O)O)C(=O)O InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) RFMMMVDNIPUKGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0431_00009 C10H19NO4 0.6 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3 UFAHZIUFPNSHSL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0431_00010 C11H21NO4 0.6 CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3 QWYFHHGCZUCMBN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0431_00011 C5H11NO3S 0.6 CS(=O)CCC(C(=O)O)N InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) QEFRNWWLZKMPFJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0431_00012 C7H13NO3S 0.6 CC(=O)NC(CCSC)C(=O)O InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) XUYPXLNMDZIRQH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0431_00013 C10H18N4O6 0.6 C(CC(C(=O)O)N)CN=C(N)NC(CC(=O)O)C(=O)O InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14) KDZOASGQNOPSCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0431_00014 C3H8NO6P 0.6 C(C(C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) BZQFBWGGLXLEPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0431_00015 C7H15NO3 0.7 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 PHIQHXFUZVPYII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Carnitines (CHEMONTID:0001609) NA (NA) +0431_00016 C5H15NO4P 0.7 C[N+](C)(C)CCOP(=O)(O)O InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1 YHHSONZFOIEMCP-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) Phosphocholines (CHEMONTID:0001250) +0431_00017 C17H27N3O17P2 0.7 CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28) LFTYTUAZOPRMMI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0431_00018 C9H17NO4 0.7 CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3 RDHQFKQIGNGIED-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0431_00019 C5H11NO2 0.7 CC(C)C(C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) KZSNJWFQEVHDMF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0431_00020 C12H23NO4 0.7 CC(C)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3 IGQBPDJNUXPEMT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0431_00021 C3H7NO2 0.7 CC(C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) QNAYBMKLOCPYGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0431_00022 C5H6N2O2 0.7 CC1=CNC(=O)NC1=O InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) RWQNBRDOKXIBIV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Hydroxypyrimidines (CHEMONTID:0004161) NA (NA) +0431_00023 C10H14N2O5 0.7 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) IQFYYKKMVGJFEH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0431_00024 C7H8N2O 0.7 CC1=C(C=CC=N1)C(=O)N InChI=1S/C7H8N2O/c1-5-6(7(8)10)3-2-4-9-5/h2-4H,1H3,(H2,8,10) JRYYVMDEUJQWRO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0431_00025 C3H7NO2 0.7 CNCC(=O)O InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) FSYKKLYZXJSNPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0431_00026 C11H15N5O3S 0.7 CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) WUUGFSXJNOTRMR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) 5'-deoxy-5'-thionucleosides (CHEMONTID:0004503) NA (NA) NA (NA) +0431_00027 C6H6N2O 0.8 C1=CC(=CN=C1)C(=O)N InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) DFPAKSUCGFBDDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxamides (CHEMONTID:0001326) Nicotinamides (CHEMONTID:0002253) +0431_00028 C10H12N2O3 0.9 C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) YGPSJZOEDVAXAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0431_00029 C4H9NO3 0.9 C(CO)C(C(=O)O)N InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8) UKAUYVFTDYCKQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0431_00030 C10H15N2O8P 1.2 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18) GYOZYWVXFNDGLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0431_00031 C11H12N2O2 1.2 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0431_00032 C6H6N2O2 1.5 C1=C(NC=N1)C=CC(=O)O InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10) LOIYMIARKYCTBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Imidazolyl carboxylic acids and derivatives (CHEMONTID:0001227) +0431_00033 C6H6N2O2 3 C1=C(NC=N1)C=CC(=O)O InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10) LOIYMIARKYCTBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Imidazolyl carboxylic acids and derivatives (CHEMONTID:0001227) +0431_00034 C4H5N3O 4 C1=C(NC(=O)N=C1)N InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) OPTASPLRGRRNAP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0431_00035 C7H10O7 4.3 CC(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13) YNOXCRMFGMSKIJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0431_00036 C5H14NO 0.6 C[N+](C)(C)CCO InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 OEYIOHPDSNJKLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) NA (NA) diff --git a/processed_data/0431/0431_rtdata_isomeric_failed.tsv b/processed_data/0431/0431_rtdata_isomeric_failed.tsv new file mode 100644 index 000000000..e56b7354f --- /dev/null +++ b/processed_data/0431/0431_rtdata_isomeric_failed.tsv @@ -0,0 +1,20 @@ +id name formula rt smiles.std status inchi.std inchikey.std +0431_00001 C9H17NO5 0.7 missing SMILES +0431_00002 C6H13NO2 0.7 missing SMILES +0431_00004 C5H10N2O3 0.8 missing SMILES +0431_00005 C6H13N3O3 0.5 missing SMILES +0431_00009 C10H19NO4 0.6 missing SMILES +0431_00011 C5H11NO3S 0.6 missing SMILES +0431_00014 C3H8NO6P 0.6 missing SMILES +0431_00015 C7H15NO3 0.7 missing SMILES +0431_00016 C5H15NO4P 0.7 missing SMILES +0431_00019 C5H11NO2 0.7 missing SMILES +0431_00021 C3H7NO2 0.7 missing SMILES +0431_00022 C5H6N2O2 0.7 missing SMILES +0431_00024 C7H8N2O 0.7 missing SMILES +0431_00025 C3H7NO2 0.7 missing SMILES +0431_00027 C6H6N2O 0.8 missing SMILES +0431_00029 C4H9NO3 0.9 missing SMILES +0431_00034 C4H5N3O 4 missing SMILES +0431_00035 C7H10O7 4.3 missing SMILES +0431_00036 C5H14NO 0.6 missing SMILES diff --git a/processed_data/0431/0431_rtdata_isomeric_success.tsv b/processed_data/0431/0431_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..eb3b9a0ff --- /dev/null +++ b/processed_data/0431/0431_rtdata_isomeric_success.tsv @@ -0,0 +1,18 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0431_00003 C10H17N3O6S 3 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 RWSXRVCMGQZWBV-WDSKDSINSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +0431_00006 C15H23N6O5S 0.6 C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1 MEFKEPWMEQBLKI-AIRLBKTGSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) 5'-deoxy-5'-thionucleosides (CHEMONTID:0004503) NA (NA) NA (NA) +0431_00007 C7H12N2O4 0.6 CC(=O)N[C@@H](CCC(=O)N)C(=O)O InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1 KSMRODHGGIIXDV-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0431_00008 C7H11NO5 0.6 CC(=O)N[C@@H](CCC(=O)O)C(=O)O InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 RFMMMVDNIPUKGG-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0431_00010 C11H21NO4 0.6 CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1 QWYFHHGCZUCMBN-SECBINFHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0431_00012 C7H13NO3S 0.6 CC(=O)N[C@@H](CCSC)C(=O)O InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 XUYPXLNMDZIRQH-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0431_00013 C10H18N4O6 0.6 C(C[C@@H](C(=O)O)N)CN=C(N)NC(CC(=O)O)C(=O)O InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6?/m0/s1 KDZOASGQNOPSCU-ZBHICJROSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0431_00017 C17H27N3O17P2 0.7 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 LFTYTUAZOPRMMI-CFRASDGPSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0431_00018 C9H17NO4 0.7 CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 RDHQFKQIGNGIED-MRVPVSSYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0431_00020 C12H23NO4 0.7 CC(C)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/t10-/m1/s1 IGQBPDJNUXPEMT-SNVBAGLBSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0431_00023 C10H14N2O5 0.7 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 IQFYYKKMVGJFEH-XLPZGREQSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0431_00026 C11H15N5O3S 0.7 CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 WUUGFSXJNOTRMR-IOSLPCCCSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) 5'-deoxy-5'-thionucleosides (CHEMONTID:0004503) NA (NA) NA (NA) +0431_00028 C10H12N2O3 0.9 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 YGPSJZOEDVAXAB-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0431_00030 C10H15N2O8P 1.2 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 GYOZYWVXFNDGLU-XLPZGREQSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0431_00031 C11H12N2O2 1.2 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 QIVBCDIJIAJPQS-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0431_00032 C6H6N2O2 1.5 C1=C(NC=N1)/C=C/C(=O)O InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+ LOIYMIARKYCTBW-OWOJBTEDSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Imidazolyl carboxylic acids and derivatives (CHEMONTID:0001227) +0431_00033 C6H6N2O2 3 C1=C(NC=N1)/C=C\C(=O)O InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1- LOIYMIARKYCTBW-UPHRSURJSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) Substituted imidazoles (CHEMONTID:0002310) Imidazolyl carboxylic acids and derivatives (CHEMONTID:0001227) diff --git a/processed_data/0431/0431_validation_qspr_outliers.tsv b/processed_data/0431/0431_validation_qspr_outliers.tsv new file mode 100644 index 000000000..0a5130768 --- /dev/null +++ b/processed_data/0431/0431_validation_qspr_outliers.tsv @@ -0,0 +1,2 @@ +id error +0431_00035 3.327830035364534 diff --git a/processed_data/0432/0432_descriptors_canonical_success.tsv b/processed_data/0432/0432_descriptors_canonical_success.tsv new file mode 100644 index 000000000..d974500b9 --- /dev/null +++ b/processed_data/0432/0432_descriptors_canonical_success.tsv @@ -0,0 +1,217 @@ +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 +0432_00001 11.996461355192546 15.998258892041632 -0.41987178406289943 0.08163862365492416 3.8393010800953498 6.258786191060367 1 -1.5940000000000003 105.13580494141051 0 4 1.5699999999999998 0 7 6 1 18 0 0 -1.2945999999999998 1.6759891599999994 27.278000000000002 0 0 0 0 0 0 0 0 0 0 0 0 0.499529027207709 22 56 4 12.83378877709787 1.8333983967282672 7.6560921676911455 4.802538777097871 2.853553390593274 3.584962500721156 52.489999999999995 1 0.5 0 0 0 0 2.94168275343288 0 0 0 0 0 0.16666666666666669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 2 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 7 6 6 1 247.03 0 54 5.535533905932738 3.414213562373095 2.060660171779821 1.2071067811865475 0.6767766952966369 0.35355339059327373 0.17677669529663687 0 4.222854315746106 2.3395623132202235 1.1972135954999579 0.5771601883432527 0.283113883008419 0.11180339887498948 0.025 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 4 0 0 0 203.79731861962904 185.95326534863295 153.65892562304697 115.01928062109384 76.75360482324223 8.908918372358372 6.99654782062602 5.99654782062602 5.106923194133232 3.6641839542651304 0.2534908277991738 -0.09113948584075277 -0.12470055885936486 0.14345571617328765 -0.014243855848875027 3 3 12.685276999999997 17.078723 +0432_00002 11.993832595007778 31.972071281644233 -0.36211618769800036 0.15426883043086237 5.075865687989882 8.196253207187263 1 -2.5540000000000003 109.14865512556933 0 2 1.24 2 5 5 1 13 0 0 -1.7081999999999997 2.917947239999999 25.3763 1 0 0 0 0 0 0 0 0 0 0 0 0.7570188003858844 20 32 3 10.67917749433882 1.7798629157231367 9.97821560001548 4.695140652899133 2.371664405743894 3.321928094887362 82.53 1 0.5 0 0 0 0 1 0 0 0 0 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 6 3.2 5.333333333333333 1 114.04 0 31 4.99156383156272 2.770055610029662 2.182521984712165 0.8660254037844388 0.5773502691896258 0 0 0 3.7141356870506614 2.2631671598159637 1.4050593517866188 0.6212028520944468 0.2141333056240722 0 0 0 0.2886751345948129 0.2886751345948129 0 0.07915594835766293 0.04570070809225681 0 0.4082482904638631 0 0 0 0.11194341570991125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 263.3973586445313 238.06377366406258 222.8644648125001 117.95687748437504 59.699907843750026 14.036671410808383 11.94876604103793 8.274620127539503 5.7776392252872775 3.1069231941332323 0.1591621354643668 -0.03746651813661553 -0.0172464482604366 -0.0696446677612775 0.04477656642614622 2 3 11.370449 13.791551 +0432_00003 11.99359794526318 15.996921480842328 -0.34701475612811333 0.27556733537806954 3.959763845680323 7.73834811175556 0.6 -4.077 146.1447082189781 0 4 1.4599999999999997 2 7 9 1 20 0 0 -1.5260999999999996 2.3289812099999985 33.184599999999996 1 0 0 0 0 0 0 0 0 0 0 0 0.7284906199462199 40 136 9 18.3237465870699 1.8323746587069898 11.931914607483417 7.107987238437911 4.82392736904551 4.169925001442312 106.41 1 0.5 0 0 0 0 1 3.5327755290014426 0 1.3103706971044482 0 0 0.7211247851537042 0 0 0.19999999999999996 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 1 0 0 2 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 2 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 10 4.760330578512397 5.530864197530864 0.6 271.05 0 85 8.146264369941973 4.536581260209188 4.192497939355983 2.3374299245754706 0.9295583781982709 0.7182335127930839 0.3849001794597505 0 5.409974546369657 2.8043403717939386 1.9497187176048891 1.0189388484196829 0.42123630294991804 0.21500030628839817 0.06084853277397799 0 1.4957819157813605 0.7628917115316042 0.9106836025229592 0.3107728791316598 0.1733281618703768 0.14175372477329806 0.9772838841927123 0 0.23570226039551587 0 0.25388909120056424 0 0.02151657414559676 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 3 0 0 349.12647751123063 352.74791530371107 388.5127526145021 306.8811545195313 201.63559048437511 13.043367709175799 10.328639797758584 13.822752363546593 11.435562991891816 7.328639797758585 0.3874378431747286 -0.14494989538563008 -0.05384422914921187 0.08166261864499541 -0.0491755900078476 3 5 11.528070000000001 20.07393 +0432_00004 11.998999999999999 30.97456977029345 -0.33953426188041036 0.33969657310062246 2.553179021848363 4.966260045973874 0.5 -2.1350000000000002 140.03196183055195 0 2 1.02 3 5 7 0 13 0 0 -1.6522 2.7297648399999996 23.784200000000002 3 0 0 0 0 0 0 0 0 0 0 0 0.7474955260444378 34 66 5 14.279080744360847 1.784885093045106 14.870832453896984 11.706274829339637 0 3.807354922057604 104.64000000000001 1 0.5 0 0 0 0 0 1 0 0 0 0 3.298769776932236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 2 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8 2.52 7.2 0.5 88.06 0 45 6.784457050376173 3.4165022194363885 4.158631167129105 1.0206207261596576 1.2247448713915892 0 0 0 4.036400203828172 2.1301618688146933 1.6285532184532596 0.5121033345565387 0.26443286062577975 0 0 0 0.8164965809277261 2.041241452319315 1.0206207261596576 0.17742671101513402 0.1905310017399708 0.041058124724147015 1.9689084622436843 0.35355339059327373 0 0 0.38755693275050473 0.03874921291460643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 116.2373794648438 118.14627092968753 133.83390788671878 71.83094957812503 58.50468703125003 17.52275897798979 16.548778292752228 16.337175650657983 10.866779075168177 10.646814213245676 0.4866605620283946 -0.17423975694141092 0.041456203230084455 -0.3215583507898565 0.21101162348698566 3 5 14.862034999999997 14.493965 +0432_00005 11.993656827642695 15.995917686361038 -0.36410795176904354 0.25891570219121407 3.6326823894630675 6.498893091449012 0.75 -0.6680000000000001 103.11992343375893 0 3 1.5699999999999998 2 6 6 1 16 0 0 -0.6220999999999997 0.3870084099999996 25.4574 1 0 0 0 0 0 0 0 0 0 0 0 0.6143795359623189 24 52 4 12.670365275467146 1.8100521822095923 7.122597433822053 4.729658449763558 2.3929389840584943 3.584962500721156 63.31999999999999 0.6666666666666666 0.4 0 0 0 0 2.381101577952299 1.6509636244473134 0 0 0 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 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 7 4.166666666666667 6 0.75 183.03 0 47 5.698670612749268 3.270055610029662 2.5360753753054386 1.135027805014831 0.6123724356957946 0.4082482904638631 0 0 4.05413249871309 2.1895326240390474 1.2859670684114397 0.5947663120195237 0.2532877977688785 0.0873102131254305 0 0 0.2886751345948129 0.20412414523193154 0.20412414523193154 0.04564354645876384 0.03227486121839514 0.018633899812498248 0.4082482904638631 0 0 0 0.06454972243679027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 2 0 0 200.1729469111329 185.20199716601564 167.98932914843758 112.31650141406256 71.28027529296878 8.908918372358373 6.830365887445575 7.604834922986521 4.830365887445575 3.8303658874455753 0.2225689373663129 -0.10154315154447188 0.014136088972757973 0.006847653748966834 -0.08501947653562367 2 3 10.136863 15.745137 +0432_00006 11.996291826719002 15.998261345778197 -0.4159004157037895 0.09847238392613984 4.52047402685291 9.258507084545768 0.375 -1.2910000000000001 168.1933924894243 0 2 1.9 7 7 12 1 24 0 0 -1.8224000000000007 3.3211417600000024 47.28280000000001 0 1 1 1 1 0 0 0 1 0 0 0 0.4690347870401199 56 186 18 23.261007616414943 1.938417301367912 10.421534896481973 4.983174959842504 5.438359936639467 4.584962500721156 78.84 1 0.5 0 0.7663094323935531 1.8072040072196898 0 1.1447142425533319 6.0855537349701585 0 3.965406456500188 0 0 0.19999999999999996 0 0 0 0.19999999999999996 0 0 0 0 0 0 0 0 0 0 1 0 2 0 0 1 0 0 0 0 4 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 2 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 10.083333333333334 4.296875 2.0408163265306123 0.375 444.04 0.5 106 9.137828201504695 5.701907262607799 4.654181756613357 4.166994727588482 3.0172144126273825 2.0060010582119356 0.9715380770909374 0.41583464715088414 6.910554887252221 3.675670457509181 2.558245710781708 1.804675175570642 1.0482772701758758 0.5624529295239404 0.21095415065828854 0.06151157304247685 2.1559554271317745 3.175364218792684 4.061223538235962 0.7816040718490757 0.9112957960178075 0.9300903988747479 0.7309017802800121 0 0.2826915653637701 0 0.3581555185767684 0 0.08084862720040398 0 0 0 0 0.05555555555555555 0.1896785312429497 0 0 0 0.01613743060919757 0.046176082203449806 0 0 1 2 2 3 0 0 0 616.3348560893556 690.2386018427737 910.7334026435551 892.4877872182624 532.2621041699222 14.268898673634853 13.162729753806463 17.661003664119473 20.87864921545122 16.10001883538527 0.26346260303626656 -0.10115287401218294 -0.012427468437349973 0.005586156671263988 -0.09775246684015103 3 4 13.778484 25.885516000000003 +0432_00007 11.99635509822309 16.001639846076007 -0.4177672795954333 0.2905987301840832 3.9103395571753463 8.014469530900094 0.8333333333333334 -3.7390000000000003 196.15553891962327 1 5 1.35 2 8 12 0 25 0 0 -2.7313000000000005 7.459999690000003 38.3461 1 0 0 0 0 0 0 0 0 0 0 0 0.7061674920603089 56 254 18 23.963120710124194 1.843316977701861 16.933515239184345 16.933515239184345 0 4.584962500721156 138.45000000000002 0.75 0.42857142857142855 0 0 0 0 0 1.9192597481868876 0 5.6762400186093895 0 0 5.051605435982824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 4 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 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 13 5.671875 3.7037037037037037 0.8333333333333334 420.07 0 127 10.593858127134677 5.9127900201214985 5.2068993797024925 4.251775091740865 1.9759411518882786 0.8643619479774914 0.3429502434397098 0.09072184232530289 6.608037721408663 3.4736776930460684 2.5141817820544063 1.5077045093966144 0.6684527575026239 0.26817940015582925 0.08814153138545351 0.01502893339504945 3.0609485433837196 3.392658335344322 4.01483755390386 0.7064991500657578 0.6050166600779479 0.5283577804891901 1.146385862918475 0 0.5507550754400519 0 0.404782075423186 0 0.08229206024159605 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 4 0 0 462.66751181658947 501.80858622302264 620.2239588982546 604.3317687069095 436.6623076511231 18.421283248786622 14.324643839927948 20.42748078399915 25.635642007438754 20.19698901763268 0.7025405788837383 -0.08740196719200392 -0.3047576703032604 -0.006347123956272332 -0.002024966900204709 6 7 14.076483999999995 24.175515999999988 +0432_00008 11.993598071771485 31.972071494597103 -0.34697195182622004 0.2755778994905412 4.098010453903924 9.359442888168113 0.8 -3.8819999999999997 165.2120307588059 0 4 1.4599999999999997 2 7 9 1 21 0 0 -1.3850000000000002 1.9182250000000007 39.2788 1 0 0 0 0 0 0 0 0 0 0 0 0.603468254570342 40 136 9 18.323746587069905 1.8323746587069905 12.515602910734534 7.107987238437911 2.4492440497230215 4.169925001442312 99.6 1 0.5 0 0.8164965809277259 0.447213595499958 0 1 2.1491398636470835 0 1 0 0 0.7211247851537042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 2 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 10 4.760330578512397 5.530864197530864 0.8 310.05 0 85 8.146264369941973 4.536581260209188 4.192497939355983 2.3374299245754706 0.9295583781982709 0.7182335127930839 0.3849001794597505 0 6.199734246704152 3.7922331730854 2.8844094489880923 1.4890677944830408 0.7456531364451693 0.4868358300539754 0.15077643078823777 0 1.4957819157813605 0.7628917115316042 0.9106836025229592 0.428845395383978 0.27208985837289257 0.31173298011433326 0.9772838841927123 0 0.23570226039551587 0 0.42086884502811034 0 0.02151657414559676 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 2 0 0 508.5649960312502 503.9625359843751 556.5723367182619 425.86983806933614 297.8007525683595 18.811140446349327 15.72633574820379 15.104986014985077 12.939166263264353 10.779516406972823 0.32999286831757807 -0.08460594472661076 -0.08867882306490651 0.051311071223749484 -0.0577215442030131 2 4 16.701276999999997 22.540723 +0432_00009 11.993451081734852 15.997925771474797 -0.38257185072182315 0.35817942232117345 3.852667945842728 9.18386539179606 0.7777777777777778 -1.0010000000000001 203.235938803444 0 6 1.9000000000000001 3 7 13 2 31 0 0 -2.139800000000002 4.578744040000008 46.407000000000004 1 0 0 0 0 0 0 0 0 0 0 0 0.3270548804375445 62 322 13 25.942277217538827 1.8530198012527734 13.305937044152016 10.086526878075551 3.2194101660764627 4.700439718141093 66.43 1 0.5 1.7320508075688774 2.5936791093020193 3.2539308939583673 0 0.4999999999999999 3.4641016151377553 0 1.1905507889761497 0 0 0.7211247851537042 0.944940787421155 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 2 0 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 2 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 14 5.777777777777778 9.372781065088757 0.7777777777777778 718.05 0 125 11.35337115112852 6.2041959196710925 6.889907941821928 2.5105232785393374 2.462250448649377 1.218233512793084 1.3849001794597504 0 8.9234154841408575 5.1394450111719525 5.489898412606894 1.8316352324750944 1.4962344350520913 0.6832987636649693 0.3979002688257789 0 1.421541289498308 2.7002994662637017 2.551101547199467 1.1153223897479987 1.7924765460419791 1.4992674577470162 2.581280897939479 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32.81027400000001 diff --git a/processed_data/0432/0432_descriptors_isomeric_success.tsv b/processed_data/0432/0432_descriptors_isomeric_success.tsv new file mode 100644 index 000000000..08e533e68 --- /dev/null +++ b/processed_data/0432/0432_descriptors_isomeric_success.tsv @@ -0,0 +1,103 @@ +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 +0432_00003 11.99359794526318 15.996921480842328 -0.34701475612811333 0.27556733537806954 3.959763845680323 7.73834811175556 0.6 -4.077 146.1447082189781 0 4 1.4599999999999997 2 7 9 1 20 0 0 -1.5260999999999996 2.3289812099999985 33.184599999999996 1 0 0 0 0 0 0 0 0 0 0 0 0.7284906199462199 40 136 9 18.3237465870699 1.8323746587069898 11.931914607483417 7.107987238437911 4.82392736904551 4.169925001442312 106.41 1 0.5 0 0 0 0 1 3.5327755290014426 0 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45,51,52,53,101,134,153,178,181,206,207,227,235,260,265,270,278,280,281,292,347,360,365,390,392,430,516,535,549,550,612,626,649,667,728,779,786,790,800,802,812,820,943,948,968,1019 +0432_00016 20,62,94,96,107,134,145,153,167,207,210,230,251,270,310,407,421,487,508,516,550,558,588,602,626,673,727,739,762,781,797,842,948,960,968,989 +0432_00017 4,20,21,94,134,141,148,151,177,188,197,268,303,304,347,353,371,383,469,508,510,515,549,550,551,618,626,640,650,705,709,712,727,778,825,850,948,968 +0432_00018 12,20,94,96,134,153,248,272,334,372,383,389,479,480,487,503,508,516,522,550,603,626,654,662,684,692,714,727,762,778,786,797,812,893,896,953,968 +0432_00019 20,39,94,96,134,177,272,304,324,383,389,402,427,439,469,479,487,503,508,510,550,551,626,654,662,713,714,727,762,786,797,798,803,824,850,871,896,909,938,968 +0432_00020 61,96,134,144,145,153,160,167,207,233,302,315,347,363,373,418,421,430,487,523,550,601,645,647,655,670,685,688,844,847,925,948,968 +0432_00021 15,16,17,26,93,98,134,245,326,335,350,353,379,438,459,461,499,500,508,515,529,550,620,626,640,661,676,683,733,748,750,759,780,797,798,827,835,918,922,935,936,947,968,1006,1007 +0432_00022 15,20,26,44,58,60,77,89,94,128,136,153,159,161,173,175,207,222,229,231,243,244,270,276,278,285,318,332,343,366,371,382,401,439,453,480,492,499,501,508,516,530,584,605,609,618,621,626,655,670,686,690,726,727,746,758,762,769,772,795,802,806,818,836,871,883,922,927,933,936,941,948,957,964,971,983,1009 +0432_00023 20,24,49,94,107,134,139,153,197,207,263,270,281,308,350,378,508,517,550,558,588,611,626,647,651,727,744,790,802,948,968,989 +0432_00024 2,20,21,32,33,34,80,94,95,122,133,134,148,153,185,191,194,204,205,220,227,332,337,360,367,405,438,457,459,461,480,485,493,506,508,513,518,529,530,590,594,615,626,638,660,662,685,689,708,727,732,752,756,776,786,791,799,802,816,832,835,846,847,849,880,915,936,948,968,973,976,991,994 +0432_00025 20,94,100,144,153,298,326,373,480,504,508,626,632,666,727,732,767,842,948,952,954,977,999 +0432_00026 20,21,94,153,237,417,466,478,480,508,530,626,727,752,762,948 +0432_00027 54,57,67,77,79,89,132,134,137,139,150,153,163,165,168,244,245,256,269,300,302,317,319,347,364,369,374,405,412,422,436,461,475,479,486,492,508,524,544,555,566,582,588,600,614,626,631,638,662,672,680,692,699,704,719,720,763,783,785,787,791,797,831,836,866,900,919,936,954,963,968,974 +0432_00028 4,134,148,201,226,304,315,347,353,362,366,515,516,538,549,550,626,640,666,669,705,712,735,778,825,850,858,931,948,968,970,990,999 +0432_00029 20,94,126,147,153,257,480,508,626,727 +0432_00030 20,94,153,348,353,392,480,508,513,530,551,591,626,719,727,752,778,863,895,976,1005 +0432_00031 77,88,115,117,134,153,195,356,387,395,405,479,481,545,662,669,786,787,913,968 +0432_00032 20,77,93,94,107,134,141,153,180,207,225,231,298,352,382,424,427,436,458,459,480,481,504,508,511,512,516,602,626,635,637,667,673,727,739,778,840,913,917,952 +0432_00033 36,54,57,82,89,110,148,153,166,266,298,324,347,369,461,481,508,555,588,607,626,647,687,692,693,698,719,743,763,785,791,796,830,894,936,954,974 +0432_00034 20,69,94,107,118,123,141,153,207,231,237,242,250,321,348,363,441,447,481,508,540,626,635,727,735,803,915,923,949 +0432_00035 20,75,94,107,118,141,153,185,207,225,231,250,259,261,341,441,481,508,626,635,659,679,698,704,715,727,756,778,833,915,940 +0432_00036 20,57,94,107,118,141,153,199,207,244,266,292,320,347,481,508,512,588,626,635,692,727,757,763,894,954 +0432_00037 57,153,207,266,292,326,347,390,422,474,508,576,588,626,692,757,763,779,845,891,900,954,955 +0432_00038 24,57,73,89,132,153,160,170,311,326,327,330,339,346,347,369,435,461,508,541,562,588,599,626,660,692,719,787,791,936,954,974,988 +0432_00039 20,77,94,153,281,480,481,508,530,613,626,727,752,913 +0432_00040 20,94,107,118,141,153,207,254,481,508,527,626,635,727,948,994,1006 +0432_00041 20,81,116,134,170,272,374,382,385,387,393,405,487,508,516,550,570,585,654,680,690,725,727,764,897,898,922,948,968,998 +0432_00042 20,94,107,153,207,326,378,390,419,483,508,538,542,576,626,697,704,726,727,794,874,936,992 +0432_00043 69,153,207,326,390,495,538,576,626,697,704,874,892 +0432_00044 20,94,107,131,134,153,207,257,259,330,341,382,480,481,505,508,511,626,727,751,756,785,829,999,1008 +0432_00045 20,94,107,207,266,341,403,481,508,516,626,717,727,739,809,926,947,986 +0432_00046 89,93,134,150,153,242,245,288,311,326,330,360,369,461,508,534,604,626,657,658,663,670,719,791,892,906,936,953 +0432_00047 20,93,94,107,118,141,153,174,185,207,225,231,250,270,341,360,441,480,481,504,508,516,552,626,635,643,677,679,722,727,778,986 +0432_00048 20,77,94,153,391,424,436,480,481,497,508,530,556,592,626,727,752,778,803,864,913,976 +0432_00049 20,68,83,94,107,109,114,118,132,134,141,153,207,211,231,240,279,283,304,353,481,487,508,511,534,545,550,563,587,626,635,640,726,727,781,825,859,887,898,968,1022 +0432_00050 15,44,102,134,151,152,153,182,195,220,234,264,326,328,387,393,405,420,475,580,596,605,626,640,708,719,746,920,948,968 +0432_00051 20,52,94,107,141,153,207,236,254,406,454,465,481,508,544,626,727,802,868,948,994 +0432_00052 20,39,49,94,107,118,141,153,207,297,481,508,527,626,635,727,802,852,948,949 +0432_00053 20,62,94,107,118,141,153,207,231,250,335,441,481,494,508,626,635,679,727,778,826,948,994,1017 +0432_00054 64,67,89,120,129,132,134,139,153,163,168,199,207,244,245,309,311,319,326,327,330,337,369,374,405,422,461,481,486,506,508,524,532,582,615,626,631,638,662,669,680,719,720,783,791,792,797,860,868,876,887,889,919,936,968,974 +0432_00055 15,89,122,134,139,153,173,185,199,220,245,311,326,330,340,370,379,461,506,508,524,533,538,569,575,580,582,626,632,649,662,671,675,782,791,806,836,841,850,918,920,930,936,948,964,968,974,1019 +0432_00056 88,102,138,153,217,256,347,411,504,505,763,820,877,883,948,954,994 +0432_00057 117,134,144,265,292,317,370,405,422,479,486,511,580,613,626,655,662,670,691,705,750,787,828,882,905,948,958,960,968,981,989,1006 +0432_00058 20,134,136,278,317,451,464,508,516,530,550,620,626,640,659,676,681,727,733,762,777,785,947,948,960,968 +0432_00059 20,94,129,134,169,176,201,438,456,481,508,550,617,626,635,716,727,862,887,897,947,968 +0432_00060 34,96,134,141,145,151,167,194,207,217,363,390,421,481,487,550,601,626,647,753,802,857,948,968 +0432_00061 15,20,35,58,89,94,179,364,454,456,508,600,626,677,727,742,772,818,863,934,936 +0432_00062 20,31,68,94,96,134,211,237,366,456,487,508,550,626,727,847,928,968 +0432_00063 20,94,96,128,134,138,145,153,206,256,270,297,298,359,374,421,445,480,487,508,510,516,550,626,727,818,871,897,898,927,968 +0432_00064 1,15,17,40,73,85,89,92,129,134,164,182,222,226,337,339,353,369,381,415,423,444,446,461,476,503,511,515,534,540,550,552,606,626,640,676,750,759,783,831,836,837,936,947,968,998,999,1019,1022 +0432_00065 20,94,153,185,391,480,497,508,530,556,626,727,752,778,803,976 +0432_00066 15,20,79,89,94,121,134,153,172,245,264,301,374,381,422,479,480,493,497,508,528,530,547,553,562,626,647,660,662,709,727,743,752,773,778,789,803,887,913,952,972,976,981,1003,1008,1023 +0432_00067 4,96,134,153,181,206,207,257,292,313,326,347,376,390,408,474,487,519,549,550,576,626,705,709,738,739,763,778,779,800,813,831,845,948,968 +0432_00068 9,15,17,30,134,159,223,226,243,245,335,353,359,361,369,381,438,446,461,476,508,513,515,529,550,554,570,573,626,640,661,676,683,736,748,750,759,766,772,827,836,899,935,936,947,968,970,978,997 +0432_00069 1,15,20,26,29,68,77,89,104,134,158,214,222,237,245,251,276,292,315,325,336,350,400,467,492,493,499,508,515,550,566,567,586,626,640,666,676,703,716,726,733,757,769,772,782,783,830,879,908,947,948,951,968,1008,1011,1014,1022 +0432_00070 3,10,14,15,23,26,36,89,97,134,140,148,157,177,211,214,222,237,239,245,246,265,283,288,301,308,318,320,321,357,363,395,399,412,429,452,461,492,499,508,513,532,534,558,567,614,648,772,787,875,878,898,909,946,948,949,963,968,969,1014,1015,1022 +0432_00071 20,21,32,94,95,116,120,122,133,134,148,153,185,191,207,209,218,220,227,332,337,343,345,353,367,390,405,431,438,457,459,461,480,493,506,508,513,518,523,529,530,547,594,615,626,638,662,685,689,704,727,732,752,756,764,769,786,802,832,835,846,880,883,929,934,936,939,948,968,975,976,991,994,1000,1008 +0432_00072 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0432_00073 54,57,67,77,89,132,134,137,139,153,163,168,244,245,256,266,302,317,319,347,369,374,405,412,422,436,461,479,486,508,524,544,555,582,588,614,626,631,638,662,680,692,693,699,704,719,720,743,763,783,785,787,791,796,797,831,836,866,919,936,954,963,968,974 +0432_00074 57,105,119,131,134,153,166,184,207,211,220,221,240,245,253,262,266,292,310,347,367,390,394,399,400,403,405,411,423,467,489,506,508,515,524,525,532,538,559,582,585,588,596,607,615,616,626,647,658,662,668,692,704,710,746,757,763,775,821,841,892,914,919,934,948,954,968,981,1006,1018,1024 +0432_00075 20,94,96,134,145,292,298,421,487,499,508,550,626,707,719,727,783,897,898,911,968 +0432_00076 4,20,71,94,134,153,175,201,203,226,270,278,281,334,347,353,394,408,432,480,508,515,522,549,550,626,640,666,705,706,727,778,858,948,968 +0432_00077 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0432_00078 5,15,19,20,44,54,56,57,65,89,124,134,139,153,163,165,172,192,194,200,240,256,269,300,302,319,340,341,347,364,369,374,405,412,422,432,436,461,464,465,475,479,481,486,492,508,509,524,525,531,539,555,558,566,580,600,603,625,626,629,633,638,655,657,678,680,687,690,692,707,719,723,727,728,733,755,763,783,785,791,793,810,842,847,887,900,905,918,919,936,954,959,960,968,974,975 +0432_00079 20,49,94,153,207,296,353,508,511,591,626,719,727,802,885,941,948,974 +0432_00080 153,207,326,390,509,576,618,626,704,874 +0432_00081 20,50,62,64,94,153,154,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,781,803,826,850,864,918,948,976,994 +0432_00082 20,29,68,94,134,170,181,226,352,353,456,489,496,508,515,550,626,635,640,657,665,676,727,928,947,968 +0432_00083 20,153,161,203,207,326,331,390,507,508,576,626,665,704,725,727,874,898,923,936,1010 +0432_00084 20,35,94,107,134,153,196,207,208,270,281,390,508,531,550,558,613,620,626,640,676,678,727,733,819,947,968,970,976,989 +0432_00085 4,96,134,181,197,283,347,353,408,487,549,550,553,587,626,640,675,705,778,858,948,968 +0432_00086 54,57,64,67,79,89,120,129,132,134,139,150,153,163,165,168,244,245,256,269,300,302,309,319,337,347,364,369,374,405,412,422,461,475,481,486,492,506,508,524,532,555,566,582,588,600,615,626,631,638,662,669,672,680,692,719,720,763,783,785,791,792,797,860,868,876,887,889,900,919,936,954,968,974 +0432_00087 1,12,15,20,26,29,60,68,85,89,134,158,222,251,276,285,315,325,336,350,449,454,467,492,493,499,515,550,563,566,567,618,626,640,676,698,716,733,763,769,772,830,879,908,936,947,948,954,968,996,1008,1011,1022 +0432_00088 20,57,153,203,207,259,266,292,325,326,347,390,507,508,538,559,588,626,665,692,704,705,727,757,763,771,775,821,844,898,914,936,954,969 +0432_00089 20,94,177,265,469,508,511,551,626,727,850 +0432_00090 20,50,62,64,94,153,154,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,781,803,826,850,864,918,948,976,994 +0432_00091 6,8,20,22,89,94,175,461,508,562,626,635,647,656,677,719,727,786,790,799,802,872,936,959,974,995 +0432_00092 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0432_00093 20,35,62,94,96,107,134,145,153,196,207,208,230,270,390,421,487,508,531,550,558,588,626,678,727,900,968,976,989 +0432_00094 29,89,98,114,134,153,156,207,245,326,390,394,449,453,461,508,534,551,576,578,621,626,640,656,789,878,922,948 +0432_00095 3,15,134,237,245,298,347,461,508,722,1012,1022 +0432_00096 20,62,94,153,283,391,480,497,508,530,556,626,727,752,755,778,781,803,826,918,948,976,994 +0432_00097 20,94,107,134,153,207,212,232,390,458,480,508,511,542,568,602,626,727,813,889,909,936 +0432_00098 20,94,107,205,207,390,508,626,727,802,909,948 +0432_00099 20,94,107,207,378,390,508,538,542,578,626,727,794,936 +0432_00100 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0432_00101 20,48,57,62,84,124,138,140,153,167,171,207,267,283,292,306,308,320,347,358,370,429,430,497,508,530,540,542,544,556,565,600,625,640,648,662,663,698,700,718,727,734,746,747,748,755,763,778,781,826,833,857,877,911,918,919,921,932,948,954,994,1019 +0432_00102 15,134,201,245,439,486,506,508,524,526,650,662,680,686,727,806,849,948 +0432_00103 89,134,150,153,173,245,288,311,326,330,430,461,508,534,604,626,663,670,719,791,906,936,995 +0432_00104 20,35,64,94,96,107,134,153,155,196,205,207,272,372,383,389,390,407,479,487,503,508,531,550,582,603,626,654,662,714,727,762,778,786,797,812,893,896,968,985,989 +0432_00105 20,134,151,153,176,201,219,347,394,481,505,508,544,550,617,635,663,665,699,716,727,736,862,878,887,897,945,948,968,994 +0432_00106 20,53,57,94,98,107,114,153,175,196,207,266,292,347,390,508,531,588,626,682,692,727,757,763,954 +0432_00107 20,57,94,107,153,207,266,274,292,347,378,390,419,426,508,538,542,559,588,626,692,704,726,727,757,763,775,794,821,914,936,954 +0432_00108 54,57,64,67,89,120,129,132,134,139,153,163,168,244,245,256,266,302,309,319,337,347,369,374,405,412,422,461,481,486,506,508,524,532,555,582,588,615,626,631,638,662,669,680,692,693,719,720,743,763,783,785,791,792,796,797,860,868,876,887,889,919,936,954,968,974 +0432_00109 15,26,60,75,89,104,134,159,214,222,244,245,254,285,288,292,400,401,414,417,453,492,499,508,566,586,605,609,626,655,659,666,676,690,692,698,703,746,757,762,772,782,783,818,851,936,948,949,951,952,964,1022 +0432_00110 20,94,107,134,153,207,212,232,390,458,480,508,511,542,568,602,626,727,813,889,909,936 +0432_00111 20,94,107,141,207,335,481,508,626,727,802,867,948 +0432_00112 5,20,94,107,118,134,141,153,180,207,231,250,259,341,375,376,441,480,481,490,508,511,516,522,602,626,635,642,657,659,668,673,679,698,727,739,778,825,913,915,916,989 +0432_00113 20,52,64,94,107,118,134,141,153,199,207,260,289,322,330,333,347,372,383,421,479,481,505,508,515,522,541,549,550,591,626,635,654,662,727,762,778,797,812,833,849,896,921,948,951,968,989 +0432_00114 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0432_00115 7,15,21,25,26,49,75,88,89,104,117,134,148,214,222,236,245,255,288,292,308,315,351,357,399,400,492,499,508,513,547,566,586,603,666,676,703,737,742,757,772,782,783,816,898,948,949,951,968,976,1022 +0432_00116 20,22,31,68,94,96,134,181,192,211,226,347,364,408,456,462,476,487,508,520,550,626,641,689,705,727,762,886,928,948,968,994 +0432_00117 20,21,94,153,163,353,476,480,508,530,591,626,719,727,745,752,864,1005 +0432_00118 6,14,19,44,56,65,89,124,134,139,153,163,172,192,244,281,306,319,369,374,405,415,422,436,461,464,481,486,524,525,558,566,580,625,626,629,638,678,680,690,719,728,755,783,791,881,887,915,919,936,948,959,960,968,974,975,1015,1017 +0432_00119 20,58,94,207,297,419,508,626,719,727,748,802,948,950 +0432_00120 69,153,207,326,390,495,538,576,626,697,704,874,892 +0432_00121 20,31,94,96,107,125,134,138,145,177,203,207,297,298,374,390,415,421,435,487,508,516,550,597,626,727,739,783,897,898,968,992 +0432_00122 20,21,77,94,118,130,153,343,353,446,480,481,508,530,626,649,727,752,982 +0432_00123 146,197,236,268,508,948 +0432_00124 20,94,144,153,480,508,550,596,603,626,670,727,847,948,997 +0432_00125 20,60,62,93,94,96,134,141,145,153,207,210,230,251,265,270,300,347,352,417,421,427,459,479,480,481,487,508,511,516,517,549,550,558,588,626,635,667,673,727,739,840,863,916,917,948,952,968,989,999 +0432_00126 20,50,64,94,153,154,186,295,312,321,361,391,396,480,481,497,508,522,530,556,586,588,599,611,626,662,715,727,741,752,778,803,804,850,864,897,918,948,976,994 +0432_00127 15,54,57,89,122,134,139,153,161,173,185,220,245,266,340,347,370,379,446,452,461,506,508,524,533,538,555,569,575,580,582,584,588,626,649,662,671,675,692,693,743,763,784,791,806,836,841,850,918,920,930,936,948,954,964,968,974,1019 +0432_00128 15,16,20,25,26,50,62,92,94,109,134,136,141,148,163,171,211,220,222,237,304,353,451,469,484,486,499,502,508,514,526,531,539,551,576,598,603,626,645,652,727,750,762,772,801,803,850,904,948,951,1022 +0432_00129 62,134,317,344,370,405,422,479,481,486,511,580,662,678,690,691,729,750,787,806,828,887,905,944,960,968,989,1006 +0432_00130 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0432_00131 54,57,65,70,79,89,134,139,150,153,163,165,245,256,269,300,302,347,364,369,374,405,412,452,460,461,465,475,481,492,508,523,524,555,560,566,588,596,600,615,626,638,657,672,680,692,716,719,763,765,785,791,833,887,900,919,928,936,952,954,968,974,976 +0432_00132 20,94,153,259,261,341,480,481,488,508,530,563,626,659,698,704,727,752,756,778,833,914,915,976,1020 +0432_00133 4,57,77,127,134,153,201,207,226,259,286,291,305,308,347,350,353,390,481,515,549,550,619,626,640,647,666,705,778,787,814,849,858,948,968,991 +0432_00134 20,57,94,144,153,154,223,259,280,341,355,421,480,481,508,553,596,603,626,670,692,697,704,727,780,783,880,915,916,948,954 +0432_00135 19,44,54,56,57,65,89,124,134,139,153,163,172,192,256,266,302,319,347,369,374,405,412,422,436,461,464,481,486,508,524,525,555,558,566,580,588,625,626,629,638,678,680,690,692,693,719,728,743,755,763,783,785,791,796,887,919,936,954,959,960,968,974,975 +0432_00136 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0432_00137 19,44,54,56,57,65,79,89,124,134,139,150,153,163,165,172,192,256,269,300,302,319,347,364,369,374,405,412,422,436,461,464,475,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,638,672,678,680,690,692,719,728,755,763,783,785,791,887,900,919,936,954,959,960,968,974,975 +0432_00138 13,15,26,49,60,67,89,93,134,153,201,207,219,222,231,245,285,288,327,331,343,399,414,416,440,453,470,485,492,494,499,508,515,540,566,567,586,609,618,637,639,641,679,697,698,726,727,746,765,772,778,780,795,802,806,851,883,884,904,944,948,949,961,963,992,1022 +0432_00139 20,52,72,91,94,107,118,134,138,141,153,182,207,226,270,281,304,353,417,453,474,481,508,515,550,626,635,640,657,697,710,727,753,766,773,808,819,937,968,971,989 +0432_00140 5,15,20,21,25,26,89,117,120,134,148,153,161,165,177,214,222,245,255,285,288,302,308,315,326,351,357,358,399,406,408,490,492,499,500,508,513,566,572,574,579,585,603,614,626,635,647,656,727,735,742,763,772,855,863,898,926,936,948,968,973,981,988,1014,1022 +0432_00141 28,134,256,298,317,370,405,422,479,486,511,516,542,580,640,662,672,691,705,750,776,787,820,828,905,935,948,960,968,989,998,1006 +0432_00142 20,94,107,141,199,207,241,406,481,508,544,626,727,750,802,948 +0432_00143 15,20,21,26,60,67,89,93,94,95,134,153,207,216,222,231,236,237,245,250,261,285,288,330,332,339,343,382,399,423,440,453,470,480,492,494,497,499,508,530,540,586,609,618,626,633,670,677,679,688,691,726,727,746,752,758,765,772,780,795,802,806,836,936,944,948,961,963,964,1022 +0432_00144 20,94,128,153,270,272,480,508,516,626,641,724,727,762,871,927,948,960 +0432_00145 20,53,94,129,134,153,169,245,270,281,441,456,508,550,565,626,635,727,776,849,897,947,948,968,994 +0432_00146 20,77,94,107,118,141,146,153,207,210,231,250,301,390,481,491,508,626,635,637,726,727,779,849,859,1020 +0432_00147 20,94,107,153,167,186,207,226,289,387,479,508,516,602,626,673,727,739,762,797,948,960,1006 +0432_00148 12,20,21,51,77,80,94,109,134,153,209,260,270,305,347,403,421,457,480,487,505,508,515,530,549,550,588,626,633,643,711,727,752,778,781,786,948,968 +0432_00149 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0432_00150 14,20,84,94,96,111,134,145,153,167,207,379,421,480,487,508,511,550,579,601,626,647,727,797,802,854,940,948,968 +0432_00151 20,29,50,94,134,153,248,334,354,372,383,479,480,508,515,522,541,550,621,626,640,654,662,676,684,692,727,762,778,797,812,833,849,887,893,896,947,953,968,974 +0432_00152 20,62,94,107,145,153,196,207,231,329,359,390,508,531,626,707,727,778,826,948,994,1017,1022 +0432_00153 4,77,134,145,153,175,181,201,226,270,281,337,347,353,356,369,408,481,515,549,550,571,626,640,666,705,706,711,778,786,858,913,948,968 +0432_00154 20,94,113,134,153,231,270,281,353,481,492,508,512,522,549,550,591,620,626,640,676,702,719,727,733,947,968,970 +0432_00155 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0432_00156 107,134,153,199,260,326,330,333,342,347,372,383,408,421,479,505,515,522,541,549,550,591,626,654,662,666,675,704,737,762,778,786,797,812,813,833,896,940,948,968 +0432_00157 20,77,93,94,153,262,424,436,480,481,497,508,530,626,727,752,778,803,913,976 +0432_00158 2,20,94,134,169,212,220,226,233,353,367,454,456,508,515,550,578,590,626,635,640,727,732,758,897,948,968,998 +0432_00159 20,77,118,153,270,272,360,364,424,436,480,481,508,516,630,632,633,643,727,762,778,913,948,960 +0432_00160 7,15,20,21,25,26,49,60,88,89,99,117,134,148,153,214,222,236,245,255,285,288,293,308,314,315,326,338,342,351,357,399,492,499,508,513,538,547,566,603,615,618,626,633,698,727,742,744,772,782,789,816,821,847,866,877,898,948,949,968,1021,1022 +0432_00161 15,134,201,204,226,233,237,245,508,577,662,1022 +0432_00162 20,94,134,189,456,479,485,508,552,614,619,626,662,672,677,727,731,968 +0432_00163 20,50,62,64,94,153,154,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,781,803,826,850,864,918,948,976,994 +0432_00164 77,134,153,158,338,353,356,369,391,448,465,481,515,586,626,640,714,719,746,778,786,913,932,939,944,968 +0432_00165 20,94,128,134,153,176,201,206,256,270,285,297,359,374,444,445,480,481,508,510,516,550,617,626,635,716,727,862,871,887,897,927,968 +0432_00166 20,94,129,134,169,220,260,347,456,496,505,508,549,550,626,635,666,727,778,812,897,947,948,968,980 +0432_00167 20,94,144,145,153,198,207,270,313,326,353,360,390,434,480,493,503,508,516,529,530,535,541,554,626,669,681,727,752,766,857,886,917,948,977 +0432_00168 63,67,94,134,143,199,317,319,360,363,405,422,458,479,515,517,524,550,576,600,614,662,666,675,686,693,787,948,968,982,984,1017 +0432_00169 77,107,134,142,153,199,260,293,330,333,347,356,372,383,421,465,479,481,505,515,522,541,549,550,591,654,662,704,762,778,786,797,812,813,833,896,913,940,948,968 +0432_00170 4,20,52,72,91,94,107,118,134,141,153,175,182,201,207,226,270,281,347,353,408,481,508,515,549,550,623,626,635,640,666,705,706,727,753,778,808,858,948,968,989,1008 +0432_00171 13,15,25,26,44,49,53,60,86,89,91,99,115,134,144,146,153,164,197,205,207,214,219,222,231,236,242,269,274,285,288,327,331,343,347,381,389,400,456,470,473,492,494,499,508,514,515,540,547,566,567,586,609,618,626,643,698,707,726,727,757,772,778,782,795,802,806,820,822,883,904,923,944,948,961,968,992 +0432_00172 13,20,62,94,134,153,175,207,225,231,254,282,283,312,390,399,431,436,480,508,511,556,626,662,727,755,778,779,781,826,948,994 +0432_00173 20,30,91,94,134,153,185,198,207,231,261,339,436,480,508,511,530,626,680,727,752,773,802,948 +0432_00174 20,29,94,134,169,298,454,456,487,508,515,550,586,596,619,626,640,676,727,781,792,897,898,968,1011 +0432_00175 5,20,94,141,153,296,312,480,508,597,626,727,850,1000,1003 +0432_00176 20,94,96,99,134,153,158,272,372,383,389,457,479,480,487,503,508,522,530,550,603,626,654,662,714,727,752,762,777,778,786,797,812,813,881,893,896,940,968 +0432_00177 20,32,94,144,153,226,246,298,305,480,508,536,626,727,767,772,948,977 +0432_00178 15,16,17,26,93,134,195,226,245,269,326,335,353,361,369,379,381,438,461,476,500,508,515,527,529,550,626,640,661,676,683,748,750,753,759,797,798,811,827,835,918,922,935,936,947,968,970,1006,1007 +0432_00179 20,62,94,96,128,134,145,153,163,270,366,421,439,480,487,501,508,516,522,550,551,588,626,666,702,727,782,807,871,887,901,927,968 +0432_00180 13,15,20,25,26,44,53,60,89,94,99,115,134,144,153,184,205,207,214,222,231,261,269,274,280,285,288,330,331,343,351,389,400,458,470,473,480,492,494,499,508,530,540,547,566,567,586,618,626,670,677,688,690,696,698,726,727,752,757,772,782,793,795,802,806,818,822,874,936,948,961,968 +0432_00181 20,94,119,134,456,461,485,508,529,552,568,589,626,654,717,727,968,970 +0432_00182 12,17,20,49,101,117,134,141,153,178,216,270,281,282,302,339,353,508,515,530,550,563,620,626,640,657,676,727,733,743,786,911,927,947,951,968,970,1020 +0432_00183 2,4,20,21,33,80,94,134,153,165,185,191,194,204,220,223,227,294,332,360,405,421,438,455,457,461,480,487,493,506,508,513,518,519,529,530,593,594,615,626,634,638,660,662,685,689,727,752,756,786,802,835,846,847,849,855,880,901,915,936,948,968,976,978,991,993,994 +0432_00184 4,20,94,120,134,141,160,164,177,188,304,347,349,368,401,437,469,508,510,515,549,551,626,705,727,744,778,803,825,850,931,948,968 +0432_00185 20,68,94,134,211,255,313,321,353,405,430,456,487,508,549,550,580,585,605,626,628,630,725,727,928,968,981,1007 +0432_00186 20,22,31,68,94,96,121,128,134,153,182,211,220,256,270,359,367,374,431,480,487,500,508,516,550,626,644,727,748,847,871,906,913,927,948,968 +0432_00187 8,44,65,89,91,96,134,139,145,153,163,172,179,192,199,207,311,319,326,327,330,369,374,381,385,403,405,421,422,451,461,481,487,516,524,530,531,550,566,613,626,629,638,648,678,680,694,709,719,747,783,791,824,880,887,907,919,936,949,959,968,971,974,975,1003 +0432_00188 20,94,211,406,469,486,508,626,627,692,719,727,755,762,850,904,948 +0432_00189 1,4,12,15,26,57,60,85,89,134,158,201,222,285,303,315,325,336,347,350,353,449,454,492,499,510,515,549,563,566,567,593,618,626,640,642,676,695,698,701,705,716,733,763,769,772,778,810,830,860,870,890,908,936,948,954,968,996,1022 +0432_00190 20,55,67,94,107,153,207,270,294,323,503,507,508,626,727,785,802,948,994 +0432_00191 20,68,94,134,153,211,283,296,322,328,342,353,456,487,508,534,546,550,626,640,727,781,791,849,928,968 +0432_00192 4,35,50,63,67,89,94,127,132,134,137,139,153,163,175,199,207,244,311,316,319,326,327,330,369,374,405,422,461,524,576,626,631,638,675,680,686,719,720,772,783,791,797,801,814,877,919,924,936,948,963,968,974,982 +0432_00193 20,77,88,94,107,117,122,134,153,195,207,281,285,310,338,366,387,389,395,405,479,481,508,516,530,551,602,626,662,668,673,727,739,757,787,866,913,938,965,968,989,999 +0432_00194 13,20,94,144,153,216,240,305,357,373,413,508,626,727,948,977,994 +0432_00195 20,94,128,153,480,508,516,626,727,802,897,909,927,948,998 +0432_00196 20,47,63,94,96,134,177,183,200,219,370,405,456,476,487,494,508,550,577,606,613,625,626,702,727,753,824,831,841,876,935,962,968,1012 +0432_00197 15,20,21,26,27,73,89,94,120,134,141,147,148,213,226,304,313,347,353,369,371,381,430,476,490,508,515,538,543,547,550,551,570,598,599,600,626,640,675,712,717,719,727,735,737,762,768,777,819,822,825,836,850,855,856,888,910,924,936,940,968 +0432_00198 153,207,326,390,538,576,626,697,704,726,874,992,997 +0432_00199 15,54,57,64,67,89,120,122,129,132,134,139,153,161,163,168,245,266,309,319,337,347,386,405,422,446,452,461,481,486,506,508,524,530,555,582,584,588,609,615,626,631,662,669,671,692,693,743,763,783,784,791,792,823,836,850,860,868,887,889,920,930,936,954,964,968,974,1019 +0432_00200 1,15,19,20,21,25,26,89,107,117,134,148,214,222,236,245,255,256,267,269,282,285,308,315,338,342,343,351,357,399,401,427,492,499,506,508,510,513,517,558,566,603,617,618,626,633,698,727,742,762,772,819,836,840,841,857,898,936,948,968,995,996,1022 +0432_00201 20,71,77,94,107,118,141,153,207,360,481,508,626,635,727,849 +0432_00202 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 +0432_00203 20,42,52,83,94,107,118,134,141,144,153,207,275,319,340,384,405,422,430,472,481,508,524,626,635,686,727,823,824,851,870,948,968,989 +0432_00204 62,105,111,141,142,153,207,225,231,283,326,360,390,399,420,481,496,556,576,626,662,704,755,778,781,794,826,870,917,948,994 +0432_00205 1,20,31,68,94,96,134,166,181,211,217,283,353,456,487,508,550,626,640,675,727,928,968 +0432_00206 22,36,73,89,98,153,168,170,216,227,240,260,311,326,327,330,346,347,369,435,439,458,461,467,495,562,576,608,626,647,651,660,719,727,787,791,804,883,936,959,974,1014 +0432_00207 7,10,15,20,21,25,26,49,88,89,92,100,117,134,148,199,209,214,222,236,245,255,274,278,288,308,315,351,357,376,399,400,443,458,473,492,499,508,513,547,566,598,603,604,637,727,742,744,762,770,772,782,816,898,902,948,949,968,976,1022 +0432_00208 78,134,151,223,238,243,245,266,274,311,321,404,506,508,510,516,524,585,603,657,662,686,696,754,859,867,923,933,948,981,984 +0432_00209 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0432_00210 134,245,264,266,416,452,464,491,508,524,528,576,585,623,638,657,686,769,877,948,955,968,986,987 +0432_00211 69,153,207,326,390,495,538,576,626,697,704,874,892 +0432_00212 7,15,41,78,131,134,225,238,245,262,266,311,404,412,506,508,524,549,558,585,603,657,662,686,696,789,803,806,940,948,969,1011 +0432_00213 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0432_00214 20,94,134,153,207,213,277,390,480,508,511,626,661,727,802,948 +0432_00215 89,134,139,153,163,185,199,207,220,245,252,303,311,326,327,330,340,369,374,379,461,479,506,508,524,533,569,575,582,626,638,649,662,671,675,680,719,727,791,806,916,918,919,936,948,968,974 +0432_00216 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 diff --git a/processed_data/0432/0432_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0432/0432_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..e6419bc05 --- /dev/null +++ b/processed_data/0432/0432_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,103 @@ +id bits.on +0432_00003 20,94,107,113,141,153,207,231,341,343,429,440,481,508,530,626,702,727,760,767,836,897,940 +0432_00007 11,15,20,65,94,107,153,207,222,323,326,390,508,538,576,626,646,701,727,880,943,951,978,1015 +0432_00009 20,128,138,153,171,207,224,272,280,347,387,434,497,508,511,526,575,627,654,700,727,733,762,827,833,886,919,948,993,1019 +0432_00016 20,56,62,94,96,107,134,145,153,207,230,270,421,487,508,516,550,558,588,626,647,655,727,731,739,741,762,797,820,948,950,960,968,978,989,992 +0432_00017 4,20,21,94,134,141,148,151,177,188,197,268,303,304,347,353,371,383,469,508,510,515,549,550,551,618,626,640,650,705,709,712,727,778,825,850,948,968 +0432_00019 20,39,94,96,134,177,272,304,324,383,389,402,427,439,469,479,487,503,508,510,550,551,626,654,662,713,714,727,762,786,797,798,803,824,850,871,896,909,938,968 +0432_00022 4,5,15,20,26,35,39,49,60,64,76,85,87,89,94,118,120,128,152,153,159,163,170,180,207,222,228,231,252,270,278,281,285,290,316,326,351,366,368,370,391,401,408,420,424,437,439,480,499,501,508,516,524,530,552,584,594,602,609,626,664,690,726,727,753,758,759,772,802,818,860,871,927,936,948,949,964,976,999,1009 +0432_00025 17,20,94,100,144,153,298,302,326,373,480,504,508,512,617,626,632,666,727,767,842,948,977,999 +0432_00027 57,67,77,79,89,132,134,137,139,145,150,153,159,168,173,177,197,209,212,245,257,269,300,304,315,317,319,347,351,364,387,401,405,422,436,442,461,475,479,486,492,508,524,544,555,566,582,588,600,614,626,631,662,672,692,699,704,719,763,783,787,791,804,836,860,866,874,900,936,954,968,974,980,997 +0432_00028 4,134,148,201,226,304,315,347,353,362,366,515,516,538,549,550,626,640,666,669,705,712,735,778,825,850,858,931,948,968,970,990,999 +0432_00032 20,56,77,94,107,134,141,153,207,225,231,270,417,424,436,458,480,481,508,511,516,531,621,626,655,700,727,738,739,743,764,776,778,888,896,907,913,917,920,984 +0432_00033 57,72,76,89,109,123,147,153,166,173,177,266,284,347,351,442,461,481,491,508,555,588,626,687,692,700,719,743,763,817,818,936,945,954,963,974,1008 +0432_00034 20,52,69,94,107,126,141,153,206,207,217,231,242,310,363,379,409,481,508,540,626,682,727,776,789,915,923,930,969 +0432_00035 20,75,94,107,141,153,207,217,225,231,259,261,341,409,481,508,545,626,659,698,704,715,727,756,771,776,778,789,812,833,915,940 +0432_00036 20,57,77,94,107,141,153,207,266,292,347,396,438,481,508,588,626,692,715,727,757,763,776,789,861,954 +0432_00038 22,24,44,57,69,85,89,153,160,291,311,326,339,347,351,435,442,461,508,541,562,588,599,626,666,689,692,708,719,743,908,936,954,974 +0432_00040 20,94,107,141,153,207,254,481,508,560,626,671,727,776,789,948,994 +0432_00042 11,15,20,65,94,107,153,207,323,326,390,508,533,538,562,576,626,646,701,727,839,941,978,1015 +0432_00043 153,207,300,326,390,538,576,577,626,775,878,918,941 +0432_00044 20,94,107,126,134,151,153,207,209,259,295,316,341,382,480,481,508,511,626,727,756,847,917,995,999 +0432_00046 85,89,134,153,245,311,326,332,351,406,432,442,461,508,528,534,600,626,672,690,704,707,719,795,805,837,906,936 +0432_00047 20,94,107,141,153,174,207,217,225,231,270,276,341,360,409,480,481,504,508,516,545,552,626,643,677,722,727,771,776,778,789,986 +0432_00051 20,84,94,107,141,145,153,207,228,242,254,294,365,481,508,598,626,727,802,948,994 +0432_00052 20,39,49,94,107,141,153,171,207,266,481,508,527,545,626,727,776,789,802,948 +0432_00053 20,62,94,107,141,153,206,207,217,231,481,508,529,545,626,727,771,776,778,789,826,948,994,1017 +0432_00054 64,67,85,89,120,129,132,134,139,145,153,159,163,168,197,209,212,245,304,309,311,319,326,337,351,387,390,401,405,422,442,461,481,486,506,508,524,582,615,626,631,662,669,710,719,722,743,783,792,860,868,887,889,936,968,974,1004 +0432_00055 15,31,85,89,127,134,139,153,185,220,245,283,301,303,311,314,326,340,379,413,430,442,461,477,506,508,524,533,569,575,582,626,638,649,662,671,675,742,806,814,824,874,918,936,948,964,968,974,980 +0432_00060 37,53,82,89,96,134,141,145,167,207,224,390,421,429,481,487,550,601,626,647,802,935,948,956,968 +0432_00064 15,17,39,40,73,89,129,134,182,226,228,231,252,331,337,353,365,367,369,381,415,444,461,465,476,503,511,515,534,540,550,552,564,594,626,640,667,676,719,726,728,750,759,888,936,947,951,968,1019 +0432_00066 15,18,20,79,89,94,134,153,190,245,264,356,381,429,480,497,508,510,530,547,553,562,605,623,626,651,662,671,683,719,726,727,752,773,778,789,795,803,827,835,946,972,976,981,1008 +0432_00069 1,15,26,29,68,85,89,92,109,134,149,159,222,245,251,254,257,276,297,315,325,348,398,400,415,420,467,472,477,496,499,508,515,550,566,586,601,621,626,634,640,648,676,703,733,769,772,811,830,841,879,908,939,947,948,968,1022 +0432_00070 3,12,14,15,26,72,85,89,92,124,134,135,148,162,211,222,239,245,249,254,283,316,318,321,324,334,357,358,396,399,452,461,499,508,513,532,533,534,558,587,642,661,724,755,769,772,778,787,801,812,875,936,948,963,968,969,987,1015,1019,1022 +0432_00073 57,67,76,77,89,109,132,134,137,139,145,153,159,168,173,177,197,209,212,245,266,304,315,317,319,347,351,387,401,405,422,436,442,461,479,486,508,524,544,555,582,588,614,626,631,662,692,699,704,719,743,763,783,787,804,836,866,874,936,954,968,974,980,997 +0432_00074 19,36,37,57,105,119,131,134,153,207,211,219,220,240,245,253,262,266,274,292,324,347,367,390,394,399,400,403,405,411,423,467,489,506,508,515,522,524,532,538,563,582,585,588,596,607,615,616,626,647,658,662,668,691,692,701,710,746,757,758,763,775,841,919,934,948,954,968,1006,1018,1024 +0432_00078 15,19,20,34,56,57,65,89,104,134,139,153,155,159,172,173,177,194,197,212,240,257,269,300,319,340,341,347,351,364,382,387,401,405,422,432,436,442,461,465,475,479,481,486,492,508,509,524,525,555,558,566,580,603,625,626,629,633,653,655,657,678,680,687,690,692,707,719,723,727,728,733,755,757,763,764,783,793,838,842,847,860,874,887,900,935,936,954,960,968,974,975,980,990,997 +0432_00080 49,153,207,300,323,326,390,576,626,701,758,775,808 +0432_00081 20,50,62,64,94,153,154,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,781,803,826,850,864,918,948,976,994 +0432_00083 20,25,35,153,176,207,244,291,323,326,390,507,508,576,620,626,656,665,701,727,898 +0432_00086 57,64,67,79,89,120,129,132,134,139,145,150,153,159,163,168,173,177,197,209,212,245,257,269,300,304,309,319,337,347,351,364,387,401,405,422,442,461,475,481,486,492,506,508,524,555,566,582,588,600,615,626,631,662,669,672,692,719,722,763,783,791,792,860,868,874,887,889,900,936,954,968,974,980,997,1004 +0432_00087 1,5,15,26,29,31,49,60,68,78,85,87,89,92,131,134,222,251,257,276,285,315,325,370,398,415,467,499,515,550,566,608,621,626,634,640,648,653,672,676,733,748,769,772,811,830,879,892,908,936,939,945,947,948,968,1022 +0432_00088 20,37,57,75,114,153,207,236,266,274,278,291,292,325,326,347,383,390,507,508,538,588,620,626,665,692,701,727,757,758,763,898,954 +0432_00089 20,94,177,265,469,508,511,551,626,727,850 +0432_00090 20,50,62,64,94,153,154,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,781,803,826,850,864,918,948,976,994 +0432_00091 20,22,37,89,94,134,140,328,370,385,461,508,562,626,647,677,719,727,779,850,864,865,917,936,974,986 +0432_00092 22,85,89,153,187,229,268,300,311,326,442,461,562,626,647,651,658,719,743,786,864,936,974,986 +0432_00093 20,62,94,96,107,118,134,145,153,207,230,270,278,317,390,398,421,487,508,550,558,588,626,686,694,727,968,989 +0432_00094 89,134,153,207,210,245,252,326,388,390,426,461,464,475,508,534,551,576,626,640,656,676,789,803,873,948,981,1008 +0432_00097 11,20,94,107,112,134,145,153,207,272,390,480,508,511,626,727,778,822,833,857,978,1010 +0432_00098 20,94,107,207,390,508,626,727,802,864,948,1010 +0432_00099 11,20,65,80,94,107,207,390,412,489,508,538,620,626,646,727,978,988,992,1015 +0432_00100 85,89,147,153,261,284,311,326,351,442,461,539,562,582,617,626,689,690,719,743,851,936,974,1009 +0432_00101 20,48,57,62,84,124,138,140,153,167,171,207,267,283,292,306,308,320,347,358,370,429,430,497,508,530,540,542,544,556,565,600,625,640,648,662,685,698,700,718,727,734,746,747,748,755,763,778,781,826,833,857,877,911,918,919,921,932,948,954,994,1019 +0432_00103 85,89,134,153,245,311,326,332,403,442,461,508,528,534,576,626,690,704,707,719,837,906,936 +0432_00107 11,20,37,55,57,65,87,94,107,153,207,266,274,292,347,390,508,533,538,588,626,646,692,701,727,757,758,763,941,954,978,1015 +0432_00108 57,64,67,76,89,109,120,129,132,134,139,145,153,159,163,168,173,177,197,209,212,245,266,304,309,319,337,347,351,387,401,405,422,442,461,481,486,506,508,524,555,582,588,615,626,631,662,669,692,719,722,743,763,783,792,860,868,874,887,889,936,954,968,974,980,997,1004 +0432_00109 15,26,49,60,85,89,109,134,222,245,252,254,274,285,290,297,310,316,343,348,400,401,424,437,472,477,499,508,566,586,601,609,626,632,681,690,703,713,739,772,787,801,804,818,841,851,879,936,948,964,969,1022 +0432_00111 20,94,107,141,207,383,481,508,626,634,727,802,948 +0432_00112 5,20,56,94,107,111,115,134,141,153,202,207,217,231,259,307,341,463,480,481,508,511,516,545,564,626,642,655,659,668,672,698,727,739,771,776,778,789,825,856,915,916,981,989 +0432_00113 19,20,58,64,94,107,134,141,153,199,207,214,260,269,289,330,333,347,372,383,421,479,481,505,508,515,522,541,549,550,591,626,654,662,727,762,776,778,789,797,812,833,896,948,968,989,991 +0432_00115 15,25,26,72,85,89,109,134,141,148,222,245,254,255,291,297,311,315,343,348,351,357,399,400,452,472,477,499,508,513,566,586,595,601,603,703,728,755,768,772,787,801,836,841,875,944,948,963,968,969,1019,1022 +0432_00118 19,56,65,89,134,139,153,155,159,167,172,197,212,244,319,351,387,401,405,422,436,442,461,481,486,524,525,558,566,580,621,625,626,629,653,658,678,690,711,719,728,755,783,785,791,881,887,915,935,936,948,960,968,974,975,990,1015,1017 +0432_00120 15,153,177,207,323,326,390,538,576,626,701,729,916 +0432_00125 20,56,60,62,94,96,133,134,141,145,153,207,230,266,270,300,347,370,421,480,481,487,508,511,516,531,546,549,550,558,588,626,700,727,731,739,743,751,776,820,847,863,888,907,917,920,948,968,989 +0432_00126 20,50,64,94,153,154,186,295,312,321,361,391,396,480,481,497,508,522,530,556,586,588,599,611,626,662,715,727,741,752,778,803,804,850,864,897,918,948,976,994 +0432_00127 15,57,89,109,127,128,134,139,153,173,185,220,245,266,283,301,303,314,340,347,379,413,442,461,477,506,508,524,533,555,569,575,582,588,626,638,649,662,671,675,687,692,743,763,806,814,816,824,874,918,932,936,948,954,964,968,974,980 +0432_00128 15,16,20,25,26,50,62,92,94,109,134,136,141,148,163,171,211,220,222,237,304,353,451,469,484,486,499,502,508,514,526,531,539,551,576,598,603,626,645,652,727,750,762,772,801,803,850,904,948,951,1022 +0432_00130 22,85,89,153,180,187,268,311,326,351,442,461,562,626,647,658,689,719,743,757,864,936,974,986 +0432_00131 57,79,89,134,139,150,153,159,173,177,197,212,245,257,269,274,300,347,351,364,387,401,405,442,452,460,461,465,475,481,492,508,523,524,555,560,566,588,596,600,615,626,631,657,672,681,692,716,719,763,765,791,807,833,860,874,887,900,928,936,952,954,968,974,980,997 +0432_00134 20,57,94,144,153,154,223,259,280,341,355,421,480,481,508,553,596,603,626,670,692,697,704,727,780,783,880,915,916,948,954 +0432_00135 19,56,57,65,76,89,109,134,139,153,155,159,172,173,177,197,212,266,319,347,351,387,401,405,422,436,442,461,481,486,508,524,525,555,558,566,580,588,625,626,629,653,678,690,692,719,728,743,755,763,783,874,887,935,936,954,960,968,974,975,980,990,997 +0432_00137 19,56,57,65,79,89,134,139,150,153,155,159,172,173,177,197,212,257,269,300,319,347,351,364,387,401,405,422,436,442,461,475,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,653,672,678,690,692,719,728,755,763,783,791,860,874,887,900,935,936,954,960,968,974,975,980,990,997 +0432_00138 13,15,26,49,60,67,72,76,85,87,89,93,103,134,147,153,205,207,215,222,223,231,245,285,294,312,356,399,424,448,454,499,503,508,515,540,566,594,609,613,632,679,705,759,765,772,778,780,801,802,851,860,879,887,890,904,908,909,948,963,964,969,976,992,1022 +0432_00139 19,20,91,94,107,134,138,141,153,207,226,270,281,304,353,412,417,453,474,481,482,508,515,528,550,626,640,657,697,710,727,766,776,789,808,819,937,968,971,977,989 +0432_00140 15,20,21,25,26,36,61,72,85,89,117,129,134,139,141,148,153,208,216,222,245,255,302,305,313,315,326,351,357,358,399,401,408,449,458,472,499,508,513,566,603,626,627,648,649,681,713,727,733,749,751,755,768,772,782,801,836,852,855,862,898,926,948,968,973,1019,1022 +0432_00142 20,94,107,141,207,228,241,365,481,508,626,727,802,828,948,963 +0432_00143 15,20,26,39,60,67,71,76,85,87,89,93,94,120,134,153,163,170,182,207,215,222,223,231,245,261,285,399,424,448,480,491,499,503,508,530,540,580,594,609,614,626,664,679,696,697,710,727,752,758,759,765,772,780,801,802,807,826,836,860,909,915,936,948,963,964,967,972,976,1022 +0432_00146 20,77,94,107,141,153,166,207,217,221,231,301,334,390,481,508,626,727,776,779,789,849,861,969,1020 +0432_00147 20,56,94,107,153,186,207,387,403,508,516,626,647,655,706,727,739,762,797,863,948,960,1006 +0432_00149 22,85,89,153,187,266,268,311,326,351,442,461,562,626,647,658,689,719,743,757,864,936,974,986 +0432_00160 15,20,25,26,49,60,72,85,87,89,116,118,134,141,148,153,222,245,255,258,280,285,291,297,311,315,326,351,357,371,393,399,452,471,477,499,506,508,513,560,566,581,595,603,626,727,755,768,772,801,821,836,849,866,875,898,944,948,950,968,969,1019,1022 +0432_00163 20,50,62,64,94,153,154,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,781,803,826,850,864,918,948,976,994 +0432_00167 20,94,118,144,145,153,207,270,313,326,360,390,423,467,480,482,502,508,516,530,535,541,554,626,669,681,688,727,752,763,857,888,917,948,977 +0432_00171 13,15,19,25,26,44,49,60,76,85,86,87,89,134,144,146,153,197,205,207,214,215,222,223,231,236,274,285,311,312,318,347,356,357,377,381,456,473,499,503,508,515,516,530,540,542,566,594,597,609,613,626,654,692,700,711,738,755,759,772,778,801,802,816,820,840,849,860,890,904,909,923,948,964,968,976,984,992 +0432_00175 5,20,94,141,153,296,312,480,508,597,626,727,850,1000,1003 +0432_00180 15,19,20,25,26,44,49,60,76,85,87,89,94,134,144,153,163,182,205,207,214,215,222,223,231,261,274,285,295,311,318,351,357,473,480,499,503,508,530,540,566,583,594,613,626,654,660,690,692,697,700,710,727,752,755,759,772,774,801,802,816,818,840,841,849,860,894,909,936,948,968,976,984 +0432_00184 4,20,94,120,134,141,160,164,177,188,304,347,349,368,401,437,469,508,510,515,549,551,626,705,727,744,778,803,825,850,931,948,968 +0432_00187 8,65,85,89,91,96,134,139,145,153,159,172,179,197,212,311,319,326,351,381,387,390,401,403,405,421,422,442,451,461,481,487,516,524,530,531,550,566,613,626,629,638,648,653,678,694,709,710,719,743,747,783,824,880,887,907,935,936,949,968,971,974,975,990,1003 +0432_00188 20,94,211,406,469,486,508,626,627,692,719,727,755,762,850,904,948 +0432_00189 1,4,5,15,26,31,34,49,60,78,85,87,89,94,131,134,201,222,257,285,303,315,325,347,353,370,398,415,455,465,499,515,549,566,567,608,626,634,640,642,653,672,695,705,733,748,772,778,810,811,830,860,870,892,908,936,945,948,968,1022 +0432_00192 4,35,50,63,67,85,89,94,127,132,134,137,139,145,153,159,175,197,209,212,304,311,316,319,326,351,352,387,390,401,405,422,442,461,524,576,626,631,675,686,710,719,743,772,783,801,804,814,924,936,948,968,974,982 +0432_00193 5,20,21,22,56,77,88,94,107,117,134,153,195,207,281,338,366,387,395,405,468,479,481,508,516,530,611,626,655,662,668,727,739,757,787,806,829,866,913,950,968,989 +0432_00197 15,20,21,26,39,73,89,94,97,134,141,147,148,161,174,187,193,213,226,227,298,304,347,353,369,371,381,430,476,490,508,515,550,551,570,589,598,599,626,640,675,712,717,719,727,735,737,762,768,800,819,825,850,855,898,936,968,987,1010 +0432_00198 15,153,207,268,300,323,326,390,533,538,562,576,580,626,638,701,775,918,944 +0432_00199 15,50,57,64,67,70,89,109,120,127,128,129,131,132,134,139,153,163,168,173,245,266,283,309,314,319,337,347,405,413,422,442,461,481,486,506,508,524,555,582,588,615,626,631,662,669,687,692,743,763,783,791,792,814,816,824,853,860,868,887,889,932,936,954,964,968,974,980 +0432_00200 1,15,20,25,26,36,39,49,72,85,87,89,108,134,141,148,151,217,222,233,236,245,255,285,311,315,342,351,357,399,418,463,469,499,508,513,517,555,566,603,610,626,633,719,727,755,762,766,768,772,802,819,822,836,857,870,897,936,948,968,971,1019,1022 +0432_00203 19,20,77,83,94,107,110,134,141,153,207,275,319,340,347,384,405,422,430,472,481,508,524,626,686,727,776,789,823,824,948,965,968,989 +0432_00204 34,62,141,153,207,225,231,283,285,313,326,387,390,394,399,481,556,576,626,662,674,679,701,755,778,781,826,877,948,994 +0432_00206 7,27,70,85,89,93,153,200,202,216,260,292,297,300,311,326,347,351,442,454,461,467,493,554,557,562,590,602,621,626,689,711,719,743,835,889,935,936,956,974,986 +0432_00207 15,20,25,26,72,85,89,92,134,141,148,222,245,255,274,276,284,287,291,311,315,341,351,357,399,418,443,452,458,472,473,499,508,513,566,567,593,595,603,604,623,727,755,762,768,772,801,804,836,841,853,875,915,944,948,963,968,969,1019,1022 +0432_00211 15,153,207,300,323,326,390,452,495,538,576,626,701,775,781,918,1018 +0432_00214 20,94,134,153,207,390,480,508,511,626,721,727,802,807,948,984 +0432_00215 85,89,134,139,153,159,185,197,212,220,245,311,326,340,351,379,387,390,401,442,461,506,508,524,533,569,575,582,626,649,662,671,675,699,710,719,743,798,806,841,918,936,948,968,974,1006,1009 diff --git a/processed_data/0432/0432_fingerprints_maccs_canonical_success.tsv b/processed_data/0432/0432_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..e36f5fbbf --- /dev/null +++ b/processed_data/0432/0432_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,217 @@ +id bits.on +0432_00001 54,82,86,91,95,100,104,109,111,118,128,129,131,132,138,139,147,151,153,155,157,158,159,161,164 +0432_00002 40,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,111,124,130,131,132,138,139,147,148,151,153,155,158,159,161,164 +0432_00003 54,84,90,91,92,95,104,110,111,117,123,131,132,136,139,142,146,147,151,154,155,156,157,158,159,161,164 +0432_00004 29,43,48,53,69,89,102,104,106,112,123,124,130,131,132,136,139,140,146,148,153,154,155,157,159,164 +0432_00005 82,84,90,91,100,104,111,118,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0432_00006 53,65,82,84,90,91,95,97,98,100,108,109,113,121,127,129,131,137,138,139,142,143,144,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0432_00007 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 +0432_00008 51,54,60,61,67,73,84,86,88,90,91,93,95,102,104,111,115,116,123,124,131,132,136,139,146,147,148,151,153,154,155,156,157,158,159,160,161,164 +0432_00009 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0432_00010 53,74,84,97,104,111,116,123,131,132,139,149,151,154,155,156,157,158,159,160,161,164 +0432_00011 90,91,104,113,123,127,131,132,139,140,143,144,146,150,152,154,155,157,159,162,163,164,165 +0432_00012 90,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0432_00013 54,74,82,92,95,100,104,110,111,115,117,123,129,131,132,136,139,146,149,151,153,154,155,156,157,158,159,160,161,164 +0432_00014 65,82,83,90,91,92,96,100,104,105,108,110,111,113,116,117,121,127,131,137,139,142,143,147,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0432_00015 54,72,74,82,86,90,93,95,97,100,104,109,113,115,116,126,127,131,132,138,139,141,143,146,147,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0432_00016 54,90,92,95,104,108,110,111,117,123,131,136,139,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0432_00017 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0432_00018 65,83,90,91,96,104,105,121,123,131,132,137,139,151,154,155,156,157,159,161,162,163,164,165 +0432_00019 65,83,96,99,105,121,123,131,137,139,151,154,156,157,159,161,162,163,164,165 +0432_00020 74,85,86,93,95,100,109,111,115,116,122,125,126,132,138,145,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0432_00021 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0432_00022 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0432_00023 74,115,123,139,141,149,154,155,157,159,160,162,163,164,165 +0432_00024 50,53,65,76,80,83,90,91,96,99,104,105,108,114,116,118,120,121,123,131,132,136,137,139,140,141,142,144,146,147,149,150,151,154,155,156,157,159,160,161,162,164,165 +0432_00025 53,66,82,89,90,91,104,109,112,115,116,123,129,131,132,139,140,146,147,152,153,154,155,157,159,160,164 +0432_00026 90,104,115,116,123,132,136,139,146,147,152,154,155,157,159,160,164 +0432_00027 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0432_00028 72,93,99,113,126,127,139,143,144,149,150,152,157,159,160,162,163,164,165 +0432_00029 53,89,104,123,131,132,136,139,140,146,154,155,157,159,164 +0432_00030 72,90,91,104,118,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0432_00031 53,65,77,79,80,82,83,84,90,96,100,104,111,120,121,131,137,142,147,151,153,155,156,158,161,162,165 +0432_00032 53,54,79,82,84,90,91,92,95,97,100,104,110,111,117,118,123,129,131,132,136,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0432_00033 29,43,48,53,54,57,69,72,84,89,90,91,95,97,98,102,106,109,112,123,124,126,127,130,131,132,133,137,139,140,143,146,148,150,151,152,153,155,156,157,158,159,161,163,164,165 +0432_00034 54,84,86,88,90,91,95,104,111,123,129,131,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0432_00035 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0432_00036 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0432_00037 29,43,48,54,69,72,82,89,90,102,104,106,109,112,124,126,130,131,132,138,139,140,146,148,152,153,155,157,159,164 +0432_00038 29,43,48,53,54,57,69,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0432_00039 53,82,84,90,97,100,104,111,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0432_00040 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0432_00041 65,80,92,93,97,98,110,117,121,137,142,151,154,156,158,160,161,162,163,164,165 +0432_00042 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 +0432_00043 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0432_00044 25,43,77,78,84,90,91,95,97,104,106,111,119,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,161,164 +0432_00045 37,38,43,53,54,77,80,84,95,97,106,110,117,123,131,136,139,140,142,146,151,154,156,157,158,159,161,164 +0432_00046 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,163,164,165 +0432_00047 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,129,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0432_00048 82,84,90,91,100,104,111,118,123,128,129,131,132,139,147,151,153,154,155,157,158,159,161,164 +0432_00049 54,84,90,91,95,97,104,111,113,123,127,131,132,133,135,136,139,140,142,143,144,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0432_00050 53,65,82,89,90,91,95,97,98,108,109,113,121,127,129,131,137,138,139,143,144,146,150,152,153,155,156,157,159,160,161,162,163,164,165 +0432_00051 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0432_00052 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0432_00053 54,84,90,91,95,104,111,114,115,116,118,123,131,139,147,151,154,155,156,157,158,159,160,161,164 +0432_00054 25,38,43,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,106,109,110,113,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0432_00055 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0432_00056 29,48,49,67,73,81,88,102,106,109,112,114,124,126,128,130,138,146,148,149,153,155,157,159,160,164 +0432_00057 38,65,74,77,79,80,83,85,86,93,96,98,105,120,121,122,133,135,137,142,148,149,151,156,158,160,161,162,163,165 +0432_00058 92,110,113,117,127,131,133,135,139,143,151,152,154,156,157,158,159,160,161,162,163,164,165 +0432_00059 84,123,131,133,135,139,151,154,156,157,158,159,161,162,163,164,165 +0432_00060 54,84,95,131,139,151,152,156,157,158,160,161,162,163,164,165 +0432_00061 90,91,104,118,123,127,129,131,132,139,143,146,147,152,154,157,159,163,164,165 +0432_00062 123,131,136,139,140,144,146,150,154,157,159,162,163,164,165 +0432_00063 54,82,92,95,100,104,110,117,123,131,132,136,139,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0432_00064 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0432_00065 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0432_00066 36,37,43,54,77,79,81,83,88,90,91,96,101,104,105,106,110,111,117,118,120,121,123,127,128,129,131,132,136,137,139,142,143,146,147,151,153,154,155,156,157,158,159,161,164,165 +0432_00067 54,72,82,89,90,93,104,109,113,126,127,131,132,138,139,140,143,144,146,150,152,153,155,157,159,160,162,163,164,165 +0432_00068 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0432_00069 66,91,96,105,108,112,113,115,116,118,127,128,129,132,139,143,144,145,147,150,152,154,157,159,160,162,163,164,165 +0432_00070 26,50,57,66,76,83,96,99,105,108,112,115,116,118,123,127,128,129,132,136,137,143,145,146,147,149,152,154,157,159,160,163,164,165 +0432_00071 50,53,65,76,80,83,90,96,97,99,104,105,108,116,118,120,121,123,131,132,136,137,139,140,141,142,144,146,147,149,150,151,152,154,155,156,157,159,160,161,162,164,165 +0432_00072 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0432_00073 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0432_00074 29,37,38,43,48,53,54,65,69,72,75,77,79,80,85,89,90,91,92,95,97,98,100,102,104,105,106,109,110,112,113,117,120,121,122,124,126,127,128,130,131,132,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0432_00075 72,123,136,139,146,152,154,157,159,162,163,164,165 +0432_00076 72,93,104,113,123,126,127,131,132,139,140,143,144,146,150,152,154,155,157,159,160,162,163,164,165 +0432_00077 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0432_00078 29,38,45,48,50,53,54,57,62,65,69,72,75,76,77,79,80,83,84,85,89,90,91,92,95,96,97,98,99,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0432_00079 72,74,90,115,123,132,136,139,146,149,152,154,155,157,159,160,164 +0432_00080 53,54,72,82,89,90,91,104,109,129,131,132,138,139,140,146,152,153,155,157,159,164 +0432_00081 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0432_00082 53,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0432_00083 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,154,155,157,159,164 +0432_00084 54,72,90,104,113,123,127,131,132,139,140,143,146,152,154,155,157,159,162,163,164,165 +0432_00085 72,93,113,126,127,139,143,144,150,152,157,159,160,162,163,164,165 +0432_00086 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0432_00087 66,90,91,96,104,105,108,112,113,115,116,118,127,128,129,131,132,139,143,144,145,147,150,152,157,159,160,162,163,164,165 +0432_00088 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 +0432_00089 99,123,131,136,139,140,146,154,157,159,164 +0432_00090 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0432_00091 53,54,57,72,89,98,123,127,131,137,139,140,143,146,150,152,154,157,159,163,164,165 +0432_00092 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0432_00093 54,72,90,104,123,131,132,139,146,152,154,155,157,159,162,163,164,165 +0432_00094 53,54,57,72,76,82,83,89,91,96,99,104,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0432_00095 57,83,96,109,118,123,127,132,137,143,147,153,154,157,159,164,165 +0432_00096 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0432_00097 53,54,72,89,90,91,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0432_00098 54,72,123,131,139,146,152,154,157,159,160,164 +0432_00099 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 +0432_00100 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0432_00101 29,30,48,49,72,74,85,86,89,93,95,100,102,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0432_00102 37,75,77,79,83,85,86,89,90,92,93,95,96,97,100,104,106,110,111,115,117,120,121,122,127,132,136,137,142,143,148,150,151,153,154,156,158,159,160,161,164,165 +0432_00103 53,54,57,72,82,83,89,90,91,96,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0432_00104 54,65,72,83,90,91,96,104,105,121,123,131,132,137,139,146,151,152,154,155,156,157,159,161,162,163,164,165 +0432_00105 84,109,114,123,126,133,135,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0432_00106 29,43,48,54,69,72,89,90,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0432_00107 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0432_00108 25,29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0432_00109 66,90,91,96,104,105,108,112,115,116,118,127,128,129,132,139,143,145,147,149,150,152,154,157,159,160,163,164,165 +0432_00110 53,54,72,89,90,91,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0432_00111 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0432_00112 25,43,53,54,77,78,84,90,91,95,97,100,104,106,111,118,119,123,131,132,136,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0432_00113 54,65,83,84,90,91,93,95,96,104,105,111,113,121,123,126,127,131,137,139,142,143,146,151,152,154,155,156,157,158,159,160,161,162,163,164,165 +0432_00114 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0432_00115 26,50,66,76,96,99,105,108,112,115,116,118,127,128,129,132,136,143,145,147,149,150,152,154,159,160,163,164,165 +0432_00116 89,113,123,126,127,136,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0432_00117 72,90,91,104,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0432_00118 38,54,57,62,65,72,75,77,79,80,83,84,85,86,88,89,90,91,92,93,95,96,97,98,105,110,115,117,120,121,122,127,131,132,133,135,137,139,142,143,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0432_00119 72,74,123,136,139,146,149,152,154,157,159,160,164 +0432_00120 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0432_00121 43,54,72,89,92,95,110,117,123,131,136,139,140,146,151,154,156,157,158,159,161,162,163,164,165 +0432_00122 82,84,90,91,95,100,104,123,129,131,132,136,139,146,147,151,152,153,154,155,157,158,159,161,164 +0432_00123 51,55,58,60,61,67,73,74,86,88,93,102,112,124,130,136,148,149,159,160,164 +0432_00124 74,85,86,93,95,100,104,115,122,123,132,139,148,149,153,154,155,157,158,159,160,161,164 +0432_00125 53,54,79,84,90,92,93,95,97,104,108,110,111,117,123,126,131,132,136,139,140,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0432_00126 90,91,99,104,108,114,118,123,128,129,132,139,147,154,155,157,159,160,164 +0432_00127 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0432_00128 50,66,74,76,99,108,112,115,116,118,123,139,141,147,149,150,154,157,159,160,163,164,165 +0432_00129 38,54,65,77,79,80,83,84,96,98,105,120,121,131,133,135,137,142,151,156,158,161,162,163,165 +0432_00130 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0432_00131 29,37,38,43,48,53,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0432_00132 25,43,77,78,84,90,91,100,104,106,111,118,119,123,131,132,139,142,147,151,153,154,155,156,157,158,159,161,164 +0432_00133 54,72,82,84,93,95,100,104,113,126,127,131,132,139,143,144,146,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0432_00134 25,29,43,48,53,69,77,78,84,85,86,90,93,94,95,97,100,102,104,106,112,115,117,119,122,123,124,130,131,132,136,139,140,142,146,148,151,153,154,155,156,157,158,159,160,161,164 +0432_00135 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0432_00136 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0432_00137 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0432_00138 66,74,96,105,108,112,115,116,118,127,128,129,132,141,143,145,147,149,150,152,154,155,160,163,164,165 +0432_00139 24,49,54,56,63,70,71,84,89,90,94,95,102,104,111,113,119,122,123,124,127,130,131,133,135,136,139,140,142,143,144,146,148,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0432_00140 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0432_00141 38,54,65,77,79,80,83,93,96,98,105,120,121,131,133,135,137,142,151,156,158,160,161,162,163,165 +0432_00142 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 +0432_00143 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0432_00144 54,82,92,95,100,104,110,116,117,123,131,132,136,139,146,151,153,154,155,156,157,158,159,160,161,164 +0432_00145 114,123,139,154,155,157,159,160,162,163,164,165 +0432_00146 54,82,84,90,91,95,100,104,111,123,129,131,132,139,142,146,147,151,152,153,154,155,156,157,158,159,161,164 +0432_00147 53,54,82,88,90,92,95,104,108,110,111,117,123,131,136,139,146,151,153,154,155,156,157,158,159,160,161,164 +0432_00148 90,93,104,113,123,126,127,132,139,143,146,147,152,154,155,157,159,160,162,163,164,165 +0432_00149 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0432_00150 104,115,123,132,139,154,155,157,159,160,162,163,164,165 +0432_00151 65,83,90,91,96,104,105,113,121,123,127,131,132,137,139,143,146,151,152,154,155,156,157,159,161,162,163,164,165 +0432_00152 54,72,90,91,104,114,115,116,118,123,131,132,139,146,147,152,154,155,157,159,160,164 +0432_00153 72,82,84,93,100,104,111,113,126,127,131,139,143,144,147,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0432_00154 72,90,113,123,127,131,132,136,139,140,143,146,152,154,155,157,159,162,163,164,165 +0432_00155 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0432_00156 65,82,83,90,91,93,96,104,105,109,113,121,126,127,131,132,137,139,143,147,151,152,153,155,156,157,159,160,161,162,163,164,165 +0432_00157 82,84,90,91,100,104,111,118,123,129,131,132,139,147,151,153,154,155,157,158,159,161,164 +0432_00158 113,123,127,131,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0432_00159 82,84,90,91,92,100,104,108,110,111,116,117,118,129,131,138,142,147,151,153,154,155,156,158,160,161,164 +0432_00160 26,50,66,72,76,82,91,96,99,105,108,109,112,115,116,118,127,128,129,132,136,139,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0432_00161 82,83,90,92,96,100,104,110,111,117,118,121,127,132,137,143,147,151,153,154,156,158,161,164,165 +0432_00162 54,65,83,95,96,121,123,131,137,139,151,154,156,157,159,161,162,164,165 +0432_00163 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0432_00164 53,54,72,82,84,89,90,91,100,104,111,113,127,131,139,143,144,146,147,150,151,152,153,155,157,158,159,161,162,163,164,165 +0432_00165 54,82,84,92,95,100,104,110,117,123,131,132,133,135,136,139,142,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0432_00166 93,113,123,126,127,139,143,146,152,154,157,159,160,162,163,164,165 +0432_00167 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0432_00168 38,54,65,75,77,78,79,80,83,85,93,96,98,105,119,120,121,122,131,133,135,137,142,148,151,156,158,160,161,162,163,165 +0432_00169 65,82,83,84,90,91,93,96,100,104,105,111,113,121,126,127,131,137,142,143,147,151,152,153,155,156,157,158,160,161,162,163,164,165 +0432_00170 54,72,84,90,93,95,104,111,113,123,126,127,131,139,140,143,144,146,150,151,152,154,155,156,157,158,159,160,161,162,163,164,165 +0432_00171 26,39,40,48,50,55,58,60,61,66,67,69,73,74,76,88,91,96,99,102,105,106,108,112,115,116,118,124,126,127,128,129,130,132,136,139,140,141,143,145,146,147,148,149,150,152,155,157,159,160,163,164,165 +0432_00172 53,89,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 +0432_00173 90,91,104,115,116,123,129,131,132,136,139,140,146,147,154,155,157,159,160,164 +0432_00174 113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0432_00175 99,104,123,129,131,132,136,139,140,146,154,155,157,159,164 +0432_00176 65,83,90,91,96,104,105,121,123,131,132,137,139,147,151,154,155,156,157,159,161,162,163,164,165 +0432_00177 66,74,90,104,112,115,123,131,132,136,139,140,146,149,154,155,157,159,160,164 +0432_00178 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0432_00179 54,82,92,95,100,104,110,111,117,123,129,131,132,136,139,146,151,153,154,155,156,157,158,159,161,162,163,164,165 +0432_00180 26,50,66,76,90,96,99,104,105,108,112,115,116,118,123,127,128,129,131,132,139,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0432_00181 57,72,83,96,123,137,139,146,152,154,157,159,162,164,165 +0432_00182 53,89,91,113,125,127,131,132,139,140,143,144,145,146,147,150,152,154,155,157,159,162,163,164,165 +0432_00183 50,53,65,76,80,83,90,91,96,99,104,105,108,116,118,120,121,123,131,132,136,137,139,140,141,142,144,146,147,149,150,151,154,155,156,157,159,160,161,162,164,165 +0432_00184 72,89,93,99,113,123,126,127,139,140,141,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0432_00185 65,95,97,98,121,123,131,136,137,139,140,144,146,150,154,156,157,159,161,162,163,164,165 +0432_00186 54,82,92,95,100,104,110,117,123,131,132,136,139,144,146,150,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0432_00187 25,38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,106,109,110,117,120,121,122,125,127,131,132,133,135,137,139,140,142,143,145,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0432_00188 50,76,99,123,131,136,139,140,146,154,157,159,160,164 +0432_00189 66,72,90,91,93,96,104,105,108,112,113,115,116,118,126,127,128,129,131,132,139,143,144,145,146,147,149,150,152,157,159,160,162,163,164,165 +0432_00190 89,91,114,116,123,132,136,139,146,149,152,154,155,157,159,160,164 +0432_00191 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0432_00192 38,53,54,57,62,65,72,75,77,78,79,80,82,83,85,89,90,91,92,93,95,96,97,98,105,109,110,117,119,120,121,122,127,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0432_00193 53,54,65,77,79,80,82,83,84,90,92,95,96,97,100,104,110,111,117,120,121,123,128,131,132,136,137,139,142,146,147,151,153,154,155,156,157,158,159,161,162,164,165 +0432_00194 54,66,72,90,104,112,114,115,123,131,132,139,146,149,152,154,155,157,159,160,164 +0432_00195 54,82,86,93,95,100,104,115,123,131,132,139,151,153,154,155,157,158,159,160,161,164 +0432_00196 65,95,98,105,121,123,125,137,139,145,154,156,157,159,161,162,163,164,165 +0432_00197 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0432_00198 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0432_00199 25,29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0432_00200 26,50,66,76,91,96,99,104,105,108,112,115,116,118,127,128,129,132,136,139,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0432_00201 53,54,79,82,84,90,95,97,100,104,111,123,131,139,142,151,153,154,155,156,157,158,159,161,164 +0432_00202 82,90,91,104,109,118,123,128,129,131,132,139,146,147,153,154,155,157,159,164 +0432_00203 54,65,75,77,79,80,83,84,85,90,93,95,96,104,108,111,120,121,122,123,131,137,139,142,148,151,154,155,156,157,158,159,160,161,162,164,165 +0432_00204 53,54,82,84,89,90,91,95,104,108,109,111,114,115,116,118,128,129,131,132,139,147,151,152,153,155,156,157,158,159,160,161,164 +0432_00205 53,89,113,123,127,131,139,143,144,146,150,152,154,157,159,162,163,164,165 +0432_00206 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0432_00207 26,50,66,76,96,99,105,108,112,115,116,118,127,128,129,132,136,141,143,145,147,149,150,152,154,159,160,163,164,165 +0432_00208 37,38,43,54,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,131,136,137,142,143,144,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0432_00209 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0432_00210 37,65,75,77,80,85,89,92,93,97,98,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,154,156,158,159,160,161,162,163,164,165 +0432_00211 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0432_00212 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,141,142,143,144,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0432_00213 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0432_00214 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 +0432_00215 37,53,54,57,62,65,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,106,109,110,113,117,120,121,122,127,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0432_00216 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 diff --git a/processed_data/0432/0432_fingerprints_maccs_isomeric_success.tsv b/processed_data/0432/0432_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..fcd492337 --- /dev/null +++ b/processed_data/0432/0432_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,103 @@ +id bits.on +0432_00003 54,84,90,91,92,95,104,110,111,117,123,131,132,136,139,142,146,147,151,154,155,156,157,158,159,161,164 +0432_00007 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 +0432_00009 30,49,74,85,86,89,93,95,100,108,112,115,122,123,126,132,136,140,141,146,148,149,152,153,154,155,157,158,159,160,161,164 +0432_00016 54,90,92,95,104,108,110,111,117,123,131,136,139,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0432_00017 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0432_00019 65,83,96,99,105,121,123,131,137,139,151,154,156,157,159,161,162,163,164,165 +0432_00022 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0432_00025 53,66,82,89,90,91,104,109,112,115,116,123,129,131,132,139,140,146,147,152,153,154,155,157,159,160,164 +0432_00027 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0432_00028 72,93,99,113,126,127,139,143,144,149,150,152,157,159,160,162,163,164,165 +0432_00032 53,54,79,82,84,90,91,92,95,97,100,104,110,111,117,118,123,129,131,132,136,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0432_00033 29,43,48,53,54,57,69,72,84,89,90,91,95,97,98,102,106,109,112,123,124,126,127,130,131,132,133,137,139,140,143,146,148,150,151,152,153,155,156,157,158,159,161,163,164,165 +0432_00034 54,84,86,88,90,91,95,104,111,123,129,131,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0432_00035 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0432_00036 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0432_00038 29,43,48,53,54,57,69,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0432_00040 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0432_00042 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 +0432_00043 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0432_00044 25,43,77,78,84,90,91,95,97,104,106,111,119,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,161,164 +0432_00046 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,163,164,165 +0432_00047 37,43,54,77,82,84,90,91,95,100,104,106,110,111,117,118,123,129,131,136,139,142,146,147,151,153,154,155,156,157,158,159,161,164 +0432_00051 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0432_00052 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0432_00053 54,84,90,91,95,104,111,114,115,116,118,123,131,139,147,151,154,155,156,157,158,159,160,161,164 +0432_00054 25,38,43,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,106,109,110,113,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0432_00055 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0432_00060 54,84,95,131,139,151,152,156,157,158,160,161,162,163,164,165 +0432_00064 53,54,57,62,72,89,90,98,104,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0432_00066 36,37,43,54,77,79,81,83,88,90,91,96,101,104,105,106,110,111,117,118,120,121,123,127,128,129,131,132,136,137,139,142,143,146,147,151,153,154,155,156,157,158,159,161,164,165 +0432_00069 66,91,96,105,108,112,113,115,116,118,127,128,129,132,139,143,144,145,147,150,152,154,157,159,160,162,163,164,165 +0432_00070 26,50,57,66,76,83,96,99,105,108,112,115,116,118,123,127,128,129,132,136,137,143,145,146,147,149,152,154,157,159,160,163,164,165 +0432_00073 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0432_00074 29,37,38,43,48,53,54,65,69,72,75,77,79,80,85,89,90,91,92,95,97,98,100,102,104,105,106,109,110,112,113,117,120,121,122,124,126,127,128,130,131,132,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0432_00078 29,38,45,48,50,53,54,57,62,65,69,72,75,76,77,79,80,83,84,85,89,90,91,92,95,96,97,98,99,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0432_00080 53,54,72,82,89,90,91,104,109,129,131,132,138,139,140,146,152,153,155,157,159,164 +0432_00081 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0432_00083 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,154,155,157,159,164 +0432_00086 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0432_00087 66,90,91,96,104,105,108,112,113,115,116,118,127,128,129,131,132,139,143,144,145,147,150,152,157,159,160,162,163,164,165 +0432_00088 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 +0432_00089 99,123,131,136,139,140,146,154,157,159,164 +0432_00090 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0432_00091 53,54,57,72,89,98,123,127,131,137,139,140,143,146,150,152,154,157,159,163,164,165 +0432_00092 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0432_00093 54,72,90,104,123,131,132,139,146,152,154,155,157,159,162,163,164,165 +0432_00094 53,54,57,72,76,82,83,89,91,96,99,104,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0432_00097 53,54,72,89,90,91,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0432_00098 54,72,123,131,139,146,152,154,157,159,160,164 +0432_00099 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 +0432_00100 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0432_00101 29,30,48,49,72,74,85,86,89,93,95,100,102,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +0432_00103 53,54,57,72,82,83,89,90,91,96,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0432_00107 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0432_00108 25,29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0432_00109 66,90,91,96,104,105,108,112,115,116,118,127,128,129,132,139,143,145,147,149,150,152,154,157,159,160,163,164,165 +0432_00111 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0432_00112 25,43,53,54,77,78,84,90,91,95,97,100,104,106,111,118,119,123,131,132,136,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0432_00113 54,65,83,84,90,91,93,95,96,104,105,111,113,121,123,126,127,131,137,139,142,143,146,151,152,154,155,156,157,158,159,160,161,162,163,164,165 +0432_00115 26,50,66,76,96,99,105,108,112,115,116,118,127,128,129,132,136,143,145,147,149,150,152,154,159,160,163,164,165 +0432_00118 38,54,57,62,65,72,75,77,79,80,83,84,85,86,88,89,90,91,92,93,95,96,97,98,105,110,115,117,120,121,122,127,131,132,133,135,137,139,142,143,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0432_00120 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0432_00125 53,54,79,84,90,92,93,95,97,104,108,110,111,117,123,126,131,132,136,139,140,142,146,151,154,155,156,157,158,159,160,161,162,163,164,165 +0432_00126 90,91,99,104,108,114,118,123,128,129,132,139,147,154,155,157,159,160,164 +0432_00127 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0432_00128 50,66,74,76,99,108,112,115,116,118,123,139,141,147,149,150,154,157,159,160,163,164,165 +0432_00130 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0432_00131 29,37,38,43,48,53,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0432_00134 25,29,43,48,53,69,77,78,84,85,86,90,93,94,95,97,100,102,104,106,112,115,117,119,122,123,124,130,131,132,136,139,140,142,146,148,151,153,154,155,156,157,158,159,160,161,164 +0432_00135 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0432_00137 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0432_00138 66,74,96,105,108,112,115,116,118,127,128,129,132,141,143,145,147,149,150,152,154,155,160,163,164,165 +0432_00139 24,49,54,56,63,70,71,84,89,90,94,95,102,104,111,113,119,122,123,124,127,130,131,133,135,136,139,140,142,143,144,146,148,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0432_00140 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0432_00142 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 +0432_00143 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0432_00146 54,82,84,90,91,95,100,104,111,123,129,131,132,139,142,146,147,151,152,153,154,155,156,157,158,159,161,164 +0432_00147 53,54,82,88,90,92,95,104,108,110,111,117,123,131,136,139,146,151,153,154,155,156,157,158,159,160,161,164 +0432_00149 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +0432_00160 26,50,66,72,76,82,91,96,99,105,108,109,112,115,116,118,127,128,129,132,136,139,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0432_00163 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0432_00167 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0432_00171 26,39,40,48,50,55,58,60,61,66,67,69,73,74,76,88,91,96,99,102,105,106,108,112,115,116,118,124,126,127,128,129,130,132,136,139,140,141,143,145,146,147,148,149,150,152,155,157,159,160,163,164,165 +0432_00175 99,104,123,129,131,132,136,139,140,146,154,155,157,159,164 +0432_00180 26,50,66,76,90,96,99,104,105,108,112,115,116,118,123,127,128,129,131,132,139,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0432_00184 72,89,93,99,113,123,126,127,139,140,141,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0432_00187 25,38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,106,109,110,117,120,121,122,125,127,131,132,133,135,137,139,140,142,143,145,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0432_00188 50,76,99,123,131,136,139,140,146,154,157,159,160,164 +0432_00189 66,72,90,91,93,96,104,105,108,112,113,115,116,118,126,127,128,129,131,132,139,143,144,145,146,147,149,150,152,157,159,160,162,163,164,165 +0432_00192 38,53,54,57,62,65,72,75,77,78,79,80,82,83,85,89,90,91,92,93,95,96,97,98,105,109,110,117,119,120,121,122,127,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0432_00193 53,54,65,77,79,80,82,83,84,90,92,95,96,97,100,104,110,111,117,120,121,123,128,131,132,136,137,139,142,146,147,151,153,154,155,156,157,158,159,161,162,164,165 +0432_00197 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0432_00198 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0432_00199 25,29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0432_00200 26,50,66,76,91,96,99,104,105,108,112,115,116,118,127,128,129,132,136,139,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0432_00203 54,65,75,77,79,80,83,84,85,90,93,95,96,104,108,111,120,121,122,123,131,137,139,142,148,151,154,155,156,157,158,159,160,161,162,164,165 +0432_00204 53,54,82,84,89,90,91,95,104,108,109,111,114,115,116,118,128,129,131,132,139,147,151,152,153,155,156,157,158,159,160,161,164 +0432_00206 53,54,57,72,82,89,90,91,98,109,120,123,126,127,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0432_00207 26,50,66,76,96,99,105,108,112,115,116,118,127,128,129,132,136,141,143,145,147,149,150,152,154,159,160,163,164,165 +0432_00211 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0432_00214 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 +0432_00215 37,53,54,57,62,65,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,106,109,110,113,117,120,121,122,127,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 diff --git a/processed_data/0432/0432_fingerprints_pubchem_canonical_success.tsv b/processed_data/0432/0432_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..09eb54976 --- /dev/null +++ b/processed_data/0432/0432_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,217 @@ +id bits.on +0432_00001 10,11,15,19,20,284,285,286,287,300,309,345,346,347,352,353,366,367,391,393,394,407,529,541,567,572,644,657,660 +0432_00002 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,466,529,644 +0432_00003 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,583,593,618,638,644,681,684,685,686,692,694,695,696 +0432_00004 10,19,20,21,31,284,285,287,293,309,315,345,349,353,381,407,412,421,426,441,444,453,457 +0432_00005 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,593,618,638,644,683,686 +0432_00006 10,11,12,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,394,397,404,407,417,419,431,432,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,507,521,522,524,525,529,531,539,540,541,542,544,546,549,550,553,556,557,565,567,571,572,574,575,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,682,683,684,690,692,703,704,709,710,711,713 +0432_00007 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0432_00008 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,415,421,441,444,453,458,466,508,529,536,537,567,580,587,618,638,644 +0432_00009 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0432_00010 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,580,581,583,618,638,639,644,681,685,709,710 +0432_00011 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,685,687,689,690,691,693,694,697,699,700,702,705,706,709,710,711,720,736,757,783,799,820 +0432_00012 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,618,638,682,687,688,709 +0432_00013 10,11,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,593,603,614,644,646,647,657,660,709 +0432_00014 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,647,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0432_00015 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,709,710,711,715,778 +0432_00016 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0432_00017 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0432_00018 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,598,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713,759,822 +0432_00019 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,554,556,557,565,571,574,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,620,629,634,635,641,644,657,658,661,665,666,668,669,672,673,678,679,680,684,689,697,698,709,710,711,713,759,822 +0432_00020 10,11,12,13,15,19,179,180,186,187,256,258,284,285,286,287,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,392,406,417,431,435,442,447,471,491,517,521,525,541,549,553,557,565,567,571,574,575,579,583,585,595,596,600,604,605,609,615,616,619,620,635,638,641,642,656,660,661,665,667,669,678,679,680,681,689,690,697,698,699,709,710,711 +0432_00021 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0432_00022 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0432_00023 10,11,12,19,20,179,180,256,284,285,287,309,333,334,336,345,353,356,357,371,372,375,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,618,619,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711,713,714,777 +0432_00024 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,260,261,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,371,372,375,377,378,381,385,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,465,471,473,483,491,496,503,507,521,524,525,528,531,536,539,540,546,547,550,553,556,557,565,571,578,579,580,583,585,586,593,594,596,601,602,604,608,609,614,618,619,622,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713 +0432_00025 10,11,19,20,21,284,285,287,309,333,334,338,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,681,685,691,694,709,711 +0432_00026 10,11,19,20,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,536,580,583,618,638,681,685,687,688 +0432_00027 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0432_00028 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0432_00029 10,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,582,589,618,640,643 +0432_00030 10,11,19,20,21,284,285,287,309,333,342,345,353,381,407,421,433,441,444,453,463,536,538,580,583,618,638,680,681,685,690,693,694,695,707 +0432_00031 10,11,15,16,144,146,147,256,257,284,285,286,300,333,341,345,346,352,356,358,359,366,371,373,374,376,377,380,388,390,391,393,394,397,400,401,404,417,419,432,436,438,442,443,446,447,448,450,451,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,539,540,541,546,547,548,557,561,570,571,573,586,593,594,597,600,608,612,614,637,644,655,658,666,675 +0432_00032 10,11,12,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,581,583,593,603,612,614,618,638,639,644,646,647,657,660,680,681,683,684,685,686,687,688,690,693 +0432_00033 10,11,15,19,20,21,22,31,179,182,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,408,412,426,457,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0432_00034 10,11,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644,659 +0432_00035 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0432_00036 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 +0432_00037 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,618,640,664 +0432_00038 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0432_00039 10,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,581,618,639,644 +0432_00040 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0432_00041 10,11,15,16,19,179,181,182,256,257,284,285,286,287,300,333,334,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,393,394,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,529,531,536,539,540,541,546,547,550,553,554,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,647,657,658,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0432_00042 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0432_00043 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0432_00044 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,536,537,567,580,581,618,638,639,682,687,688 +0432_00045 10,11,15,16,17,19,20,21,284,285,286,287,300,309,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,537,541,561,567,603,637,646,647,648,655,660 +0432_00046 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,441,444,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0432_00047 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,537,541,561,567,580,583,593,614,618,638,644,646,647,655,680,681,684,685,690,693 +0432_00048 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,680,681,684,685,690,693 +0432_00049 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,382,383,385,394,407,417,421,431,433,435,438,441,442,444,447,450,453,465,471,491,494,499,517,521,525,529,536,537,542,543,544,546,549,550,553,554,557,565,567,571,574,575,579,580,581,583,585,588,591,593,596,598,600,601,604,607,608,609,618,619,620,624,625,634,635,638,641,642,644,652,656,661,665,666,668,669,672,673,674,678,679,680,681,684,685,687,688,689,690,693,697,699,700,705,709,710,711,736,759,764,799,822,827 +0432_00050 10,11,12,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,417,419,431,432,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,507,521,522,524,525,531,539,540,541,542,544,546,549,550,553,556,557,565,567,571,572,574,575,576,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,640,641,642,652,656,657,658,660,661,665,666,668,669,678,679,680,681,682,683,684,690,692,703,704,709,710,711,713 +0432_00051 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0432_00052 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0432_00053 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0432_00054 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0432_00055 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0432_00056 10,11,19,20,31,34,284,285,287,315,345,347,353,367,375,408,412 +0432_00057 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 +0432_00058 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,341,342,345,352,353,356,371,372,375,377,378,382,383,385,391,393,394,407,417,421,435,438,440,442,444,447,450,452,465,471,491,496,499,503,517,521,525,542,543,546,547,549,550,553,557,565,571,574,575,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,646,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,690,722,785 +0432_00059 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,596,598,600,601,604,608,609,618,619,620,624,634,635,638,641,642,644,656,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,780 +0432_00060 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0432_00061 10,11,19,20,179,180,284,285,287,309,333,334,336,340,342,345,347,353,367,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,694,699,702,705,706,709,710,711,778 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10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,334,341,345,347,352,353,356,357,367,371,372,375,377,378,381,385,394,406,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,595,596,598,600,601,604,605,608,609,615,619,620,624,634,635,638,641,642,644,656,661,665,666,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,699,704,705,708,709,710,711,717,780 +0432_00106 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,582,618,640,643,664 +0432_00107 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0432_00108 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0432_00109 10,11,12,13,19,20,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,421,433,444,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,861 +0432_00110 10,11,19,20,21,284,285,287,309,333,334,336,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 +0432_00111 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0432_00112 10,11,12,15,16,17,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,419,421,441,444,451,453,454,488,520,529,536,537,541,561,567,580,581,583,593,597,603,614,618,638,639,644,655,660,681,682,684,685,687,688,692,696 +0432_00113 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,542,543,546,547,549,550,553,556,557,565,566,567,571,574,575,577,578,579,580,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,618,619,620,627,629,634,635,638,641,642,644,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,722,736,759,785,799,822 +0432_00114 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0432_00115 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,333,334,335,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,679,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,861 +0432_00116 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,633,635,638,640,641,642,643,652,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,757,820 +0432_00117 10,11,19,20,21,284,285,287,309,333,342,345,353,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,687,688,691,694,695 +0432_00118 10,11,12,15,16,17,19,20,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,333,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,413,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,683,684 +0432_00119 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,463,536,538,580,618,638,709 +0432_00120 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0432_00121 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,345,346,347,352,353,356,357,366,367,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,463,465,471,491,494,517,521,525,529,536,537,538,541,550,553,554,557,560,565,567,568,571,572,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,664,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0432_00122 10,11,15,19,20,284,285,286,287,300,309,333,342,345,346,352,353,366,381,394,407,421,433,441,444,453,529,536,537,580,583,593,618,638,681,684,685,687,688,692,696 +0432_00123 10,19,20,34,284,294,369,375,413,415,458,460 +0432_00124 10,11,15,19,20,284,285,286,287,309,345,346,352,353,366,375,381,391,392,407,421,441,444,453,537,541,567,603,660 +0432_00125 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,367,371,372,375,381,385,391,393,394,406,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,616,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0432_00126 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +0432_00127 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0432_00128 10,11,12,13,19,20,179,183,284,285,287,309,333,334,335,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,517,525,554,557,565,574,583,600,620,641,661,665,668,672,679,680,689,697,698,709,710,711,712 +0432_00129 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 +0432_00130 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0432_00131 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0432_00132 10,11,15,16,19,20,284,285,286,287,300,309,333,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,536,580,593,618,638,683,686 +0432_00133 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,618,619,620,627,631,632,635,638,641,642,644,652,656,661,663,664,665,667,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,709,710,711,715,736,762,778,799,825 +0432_00134 10,11,15,16,19,20,21,31,284,285,286,287,300,305,309,315,345,346,352,353,366,375,376,381,391,392,394,407,412,419,421,426,441,444,451,453,457,520,537,541,561,567,597,603,655,660 +0432_00135 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0432_00136 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0432_00137 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0432_00138 10,11,12,13,19,144,145,179,180,186,187,193,194,284,285,287,333,334,335,336,342,345,353,375,421,433,444,536,580,583,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,840,861 +0432_00139 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,302,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,382,383,385,394,396,402,407,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,499,503,515,517,521,525,529,536,537,542,543,544,546,547,549,550,553,557,559,565,567,571,574,575,579,580,583,585,588,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,644,650,652,656,661,665,666,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,738,764,778,801,827 +0432_00140 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0432_00141 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,375,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 +0432_00142 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 +0432_00143 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,433,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 +0432_00144 10,11,15,19,20,284,285,286,287,300,309,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,537,541,567,603,644,646,647,657,660 +0432_00145 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,375,381,385,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,714,777 +0432_00146 10,11,15,16,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,580,583,593,618,638,644,680,681,683,684,685,690,691,693,694,702,706 +0432_00147 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,603,618,644,646,647,657,660 +0432_00148 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,549,553,557,565,566,571,574,575,579,580,583,585,590,595,596,600,604,605,607,609,618,619,620,627,635,638,641,642,652,656,661,665,667,669,678,679,680,681,685,689,690,693,697,699,700,705,709,710,711,736,799 +0432_00149 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0432_00150 10,11,12,19,20,179,180,256,284,285,287,309,333,334,336,345,353,356,357,371,372,375,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,600,604,609,618,619,635,638,641,661,665,669,678,679,680,681,685,689,690,693,697,698,699,705,709,710,711,713 +0432_00151 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,580,583,585,586,591,593,596,598,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,685,686,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713,722,736,759,785,799,822 +0432_00152 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,680,681,685,690,693 +0432_00153 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,618,619,620,627,631,632,635,638,641,642,644,652,656,661,663,664,665,667,668,669,678,679,680,681,684,689,690,692,697,699,700,709,710,711,715,736,762,778,799,825 +0432_00154 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,433,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0432_00155 10,11,12,13,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0432_00156 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,572,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,618,619,620,627,629,634,635,638,641,642,644,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,704,709,710,711,713,722,736,759,785,799,822 +0432_00157 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,583,593,618,638,644,681,684,685,692,696 +0432_00158 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,698,699,702,705,706,709,710,711,715,735,757,778,798,820 +0432_00159 10,11,15,16,19,284,285,286,287,300,333,345,346,352,353,366,375,391,393,394,421,440,444,452,529,541,593,614,644,646,647,657 +0432_00160 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,861 +0432_00161 10,11,15,19,144,146,147,284,285,286,287,300,333,345,346,352,353,366,391,393,394,421,440,444,452,529,536,541,580,593,614,644,646,647,657,686 +0432_00162 10,11,15,19,20,144,146,147,256,257,284,285,286,287,300,309,333,341,345,346,352,353,356,358,359,366,371,372,373,374,377,381,385,388,391,393,394,397,400,401,404,407,417,419,421,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,495,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,620,624,629,634,635,638,641,642,644,656,657,658,660,661,665,666,668,669,672,673,678,679,681,684,685,692,696 +0432_00163 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +0432_00164 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,521,525,529,542,543,545,549,553,557,565,568,571,574,575,576,579,583,585,591,593,596,600,604,607,608,609,618,619,620,632,635,638,640,641,642,644,652,654,656,661,664,665,668,669,678,679,680,681,682,683,684,689,690,691,692,697,699,700,702,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0432_00165 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,366,371,372,377,378,381,385,391,393,394,407,417,421,431,435,438,440,441,442,444,447,450,452,453,465,471,491,494,503,517,521,525,529,536,537,541,546,547,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,601,603,604,608,609,614,619,624,629,634,635,641,644,646,647,657,660,661,665,666,669,672,673,678,679,680,684,685,689,693,696,705,708,709,710,711,717,780 +0432_00166 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,618,619,620,624,627,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,701,702,705,706,709,710,711,715,778 +0432_00167 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0432_00168 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,352,356,358,359,360,366,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,528,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,655,658,675 +0432_00169 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,619,620,627,629,634,635,638,641,642,644,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0432_00170 10,11,12,15,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,367,371,372,375,381,382,383,385,394,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,529,536,537,542,543,545,549,553,557,565,566,567,568,571,574,575,579,580,583,585,590,591,593,595,596,600,604,605,607,608,609,618,619,620,627,631,632,635,638,641,642,644,652,656,661,663,664,665,667,668,669,678,679,680,681,684,685,689,690,692,693,697,699,700,704,705,709,710,711,715,736,762,778,799,825 +0432_00171 10,11,12,13,19,20,21,34,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,409,417,431,435,442,447,459,460,491,525,557,583,600,638,641,642,661,679,680,681,689,690,697,698,699,700,709,710,711,712,713,777,778,798,819,840,861 +0432_00172 10,11,12,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,680,681,685,689,690,693,697,699,705 +0432_00173 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,690,693,709,710,711 +0432_00174 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,799 +0432_00175 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,600,618,642,661,679 +0432_00176 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0432_00177 10,11,19,20,21,284,285,287,309,333,334,335,345,353,375,381,407,421,441,444,453,536,580,618,638,682,687,688,709,712 +0432_00178 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0432_00179 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,635,641,644,646,647,657,660,661,665,669,678,679,680,684,685,689,693,697,705,709,710,711 +0432_00180 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,557,572,580,583,600,618,638,641,642,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,819,840,861 +0432_00181 10,11,19,20,144,147,256,257,284,285,287,309,333,342,345,347,353,356,367,371,372,381,382,385,406,407,410,417,421,433,435,437,441,442,444,447,449,453,463,471,477,491,494,499,517,521,525,536,538,542,543,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,595,596,598,600,604,605,606,607,609,615,618,620,621,624,627,633,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,681,685,691,694,695 +0432_00182 10,11,12,19,20,21,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,702,705,706,709,710,711,715,741,757,778,804,820 +0432_00183 10,11,12,13,14,15,16,17,19,20,21,22,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,260,261,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,371,372,375,377,378,381,385,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,465,471,473,483,491,496,503,507,521,524,525,528,531,536,539,540,546,547,550,553,556,557,565,571,578,579,580,583,585,586,593,594,596,601,602,604,608,609,614,618,619,622,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713 +0432_00184 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,583,585,590,595,596,600,604,605,607,609,619,620,627,631,635,638,640,641,642,652,654,656,661,663,665,667,668,669,672,673,678,679,680,681,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0432_00185 10,11,15,19,20,21,179,181,182,256,257,284,285,286,287,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,495,496,503,507,517,521,522,524,525,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,656,657,658,660,661,665,666,668,669,672,673,674,678,679,680,681,682,684,685,687,688,690,692,693,696,703,709,710,711 +0432_00186 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,697,705,709,710,711,713,756,819 +0432_00187 10,11,12,13,15,16,17,19,20,21,144,146,147,151,154,179,180,181,182,186,256,257,258,259,260,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,371,372,374,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,417,419,432,435,438,439,442,443,447,448,450,451,454,465,471,473,483,485,486,488,491,492,496,500,503,505,507,517,520,521,522,524,525,531,539,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,579,583,585,586,593,594,596,597,600,601,602,604,608,609,612,613,614,615,618,619,622,629,634,635,637,638,639,640,641,644,655,657,658,660,661,663,664,665,666,669,675,678,679,680,681,682,683,684,691,692,703 +0432_00188 10,11,19,20,21,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,525,536,554,574,600,618,620,668,672,673 +0432_00189 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,431,435,442,447,471,477,491,499,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,689,690,697,698,699,700,709,710,711,712,713,715,736,756,762,777,778,798,799,819,825,841,861,862 +0432_00190 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,536,580,582,583,589,618,638,643,681,685,709,710 +0432_00191 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,632,635,638,640,641,642,643,652,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,757,762,799,820,825 +0432_00192 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0432_00193 10,11,12,15,16,17,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,440,441,442,443,444,446,447,448,450,451,452,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,581,583,586,593,594,596,597,600,603,608,609,612,614,618,637,638,641,644,646,647,655,657,658,660,666,675,681,683,684,685,686,692,696,703 +0432_00194 10,11,19,20,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,580,618,638,664,709 +0432_00195 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,375,381,391,393,394,407,421,441,444,453,529,537,541,567,603,660 +0432_00196 10,11,12,15,19,20,179,180,181,182,186,256,257,258,284,285,286,287,309,333,334,341,345,352,353,356,357,358,359,371,372,377,378,381,385,386,387,388,391,397,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,524,525,531,536,537,539,540,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,689,690,693,697,699,700,705,709,710,711,759,822 +0432_00197 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +0432_00198 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702 +0432_00199 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0432_00200 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 +0432_00201 10,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,570,581,618,639,644 +0432_00202 10,11,12,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,699,705 +0432_00203 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,375,376,377,380,381,388,390,391,392,394,397,398,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0432_00204 10,11,12,13,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,394,407,529,567,572,583,593,618,638,640,644,680,681,684,689,690,697,699 +0432_00205 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711,757,820 +0432_00206 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0432_00207 10,11,12,13,19,20,144,148,179,180,183,186,187,193,284,285,287,333,334,335,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,673,679,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819 +0432_00208 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0432_00209 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0432_00210 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,333,345,346,352,353,356,359,366,371,372,373,374,375,376,377,380,382,385,388,390,391,392,397,398,404,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,492,494,496,503,505,507,517,520,522,524,531,536,539,540,541,546,547,550,554,556,561,573,577,581,586,594,597,602,614,622,625,629,637,646,647,648,651,655,658,673,674,675 +0432_00211 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0432_00212 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,450,451,452,454,465,473,483,485,486,488,489,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0432_00213 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0432_00214 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 +0432_00215 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0432_00216 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 diff --git a/processed_data/0432/0432_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0432/0432_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..7b80c63ab --- /dev/null +++ b/processed_data/0432/0432_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,103 @@ +id bits.on +0432_00003 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,583,593,618,638,644,681,684,685,686,692,694,695,696 +0432_00007 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0432_00009 10,11,12,15,19,20,21,284,285,286,287,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,421,441,444,453,536,541,567,580,582,593,614,615,616,638,640,643,660,683,686 +0432_00016 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,571,579,580,583,585,593,596,600,603,604,608,609,614,618,619,635,638,641,644,646,647,657,660,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0432_00017 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0432_00019 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,554,556,557,565,571,574,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,620,629,634,635,641,644,657,658,661,665,666,668,669,672,673,678,679,680,684,689,697,698,709,710,711,713,759,822 +0432_00022 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0432_00025 10,11,19,20,21,284,285,287,309,333,334,338,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,681,685,691,694,709,711 +0432_00027 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0432_00028 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0432_00032 10,11,12,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,581,583,593,603,612,614,618,638,639,644,646,647,657,660,680,681,683,684,685,686,687,688,690,693 +0432_00033 10,11,15,19,20,21,22,31,179,182,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,366,367,368,381,394,406,407,408,412,426,457,529,564,567,568,572,583,593,615,616,618,638,639,640,644,662,663,664,680,681,682,683,684,690,691,692,702,704 +0432_00034 10,11,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644,659 +0432_00035 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0432_00036 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 +0432_00038 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0432_00040 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0432_00042 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0432_00043 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0432_00044 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,536,537,567,580,581,618,638,639,682,687,688 +0432_00046 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,441,444,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0432_00047 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,441,444,452,453,529,536,537,541,561,567,580,583,593,614,618,638,644,646,647,655,680,681,684,685,690,693 +0432_00051 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0432_00052 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0432_00053 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0432_00054 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0432_00055 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0432_00060 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0432_00064 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0432_00066 10,11,12,15,16,19,20,34,144,146,147,151,154,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,376,381,391,393,394,407,413,421,441,444,452,453,508,529,536,541,561,570,580,583,587,593,612,614,618,637,638,644,646,647,655,659,680,681,684,685,689,690,693,697,699,705 +0432_00069 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,342,345,353,356,357,371,372,375,382,383,385,407,417,421,431,433,435,442,444,447,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,715,736,756,777,778,798,799,819,861 +0432_00070 10,11,12,13,19,20,144,145,147,151,179,180,183,186,190,193,284,285,287,333,334,335,336,338,342,345,353,375,381,406,417,421,431,433,435,441,442,444,447,453,491,517,525,536,554,557,565,580,583,600,615,638,641,661,665,672,679,680,681,685,687,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0432_00073 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0432_00074 10,11,12,13,15,16,17,19,20,21,22,31,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,447,450,451,452,454,457,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0432_00078 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0432_00080 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,618,638,640,664,682 +0432_00081 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +0432_00083 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,421,433,444,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,687,691 +0432_00086 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0432_00087 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,572,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,689,690,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,841,861,862 +0432_00088 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,694,702 +0432_00089 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,517,525,554,574,620,668,672,673 +0432_00090 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +0432_00091 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,615,618,638,640,643,662,663,664,680,681,682,685,687,690,691,693,694,702,706 +0432_00092 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0432_00093 10,11,12,19,20,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,385,407,417,421,431,435,441,442,444,447,453,463,471,491,517,521,525,536,538,553,557,565,568,571,572,579,580,583,585,596,600,604,609,618,619,635,638,641,642,656,661,664,665,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0432_00094 10,11,19,20,21,144,150,284,285,287,309,333,340,342,345,347,353,367,381,406,407,417,421,441,442,444,453,463,491,499,525,538,554,557,568,572,574,595,615,618,620,638,640,641,642,661,663,664,667,672,679,682 +0432_00097 10,11,19,20,21,284,285,287,309,333,334,336,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 +0432_00098 10,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,618,664 +0432_00099 10,11,19,20,21,22,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0432_00100 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0432_00101 10,11,12,13,14,15,19,20,21,22,31,284,285,286,287,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,408,412,421,426,441,444,453,457,536,541,567,568,580,583,615,638,640,660,663,680,681,685,689,690,693,697,699,705 +0432_00103 10,11,19,20,21,144,147,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,441,444,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,681,682,685,687,691,694 +0432_00107 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0432_00108 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0432_00109 10,11,12,13,19,20,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,421,433,444,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,861 +0432_00111 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0432_00112 10,11,12,15,16,17,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,419,421,441,444,451,453,454,488,520,529,536,537,541,561,567,580,581,583,593,597,603,614,618,638,639,644,655,660,681,682,684,685,687,688,692,696 +0432_00113 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,381,382,383,385,386,387,388,391,393,394,397,400,401,404,406,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,542,543,546,547,549,550,553,556,557,565,566,567,571,574,575,577,578,579,580,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,618,619,620,627,629,634,635,638,641,642,644,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,722,736,759,785,799,822 +0432_00115 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,333,334,335,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,679,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,861 +0432_00118 10,11,12,15,16,17,19,20,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,333,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,413,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,683,684 +0432_00120 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0432_00125 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,367,371,372,375,381,385,391,393,394,406,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,616,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0432_00126 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +0432_00127 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0432_00128 10,11,12,13,19,20,179,183,284,285,287,309,333,334,335,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,517,525,554,557,565,574,583,600,620,641,661,665,668,672,679,680,689,697,698,709,710,711,712 +0432_00130 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0432_00131 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0432_00134 10,11,15,16,19,20,21,31,284,285,286,287,300,305,309,315,345,346,352,353,366,375,376,381,391,392,394,407,412,419,421,426,441,444,451,453,457,520,537,541,561,567,597,603,655,660 +0432_00135 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0432_00137 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0432_00138 10,11,12,13,19,144,145,179,180,186,187,193,194,284,285,287,333,334,335,336,342,345,353,375,421,433,444,536,580,583,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,840,861 +0432_00139 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,302,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,377,378,381,382,383,385,394,396,402,407,417,421,424,431,435,438,441,442,444,447,450,453,455,456,465,471,491,499,503,515,517,521,525,529,536,537,542,543,544,546,547,549,550,553,557,559,565,567,571,574,575,579,580,583,585,588,591,593,596,600,601,604,607,608,609,618,619,620,634,635,638,641,642,644,650,652,656,661,665,666,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,738,764,778,801,827 +0432_00140 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 +0432_00142 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 +0432_00143 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,433,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 +0432_00146 10,11,15,16,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,580,583,593,618,638,644,680,681,683,684,685,690,691,693,694,702,706 +0432_00147 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,603,618,644,646,647,657,660 +0432_00149 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0432_00160 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,861 +0432_00163 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +0432_00167 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0432_00171 10,11,12,13,19,20,21,34,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,409,417,431,435,442,447,459,460,491,525,557,583,600,638,641,642,661,679,680,681,689,690,697,698,699,700,709,710,711,712,713,777,778,798,819,840,861 +0432_00175 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,600,618,642,661,679 +0432_00180 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,557,572,580,583,600,618,638,641,642,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,819,840,861 +0432_00184 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,583,585,590,595,596,600,604,605,607,609,619,620,627,631,635,638,640,641,642,652,654,656,661,663,665,667,668,669,672,673,678,679,680,681,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0432_00187 10,11,12,13,15,16,17,19,20,21,144,146,147,151,154,179,180,181,182,186,256,257,258,259,260,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,371,372,374,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,417,419,432,435,438,439,442,443,447,448,450,451,454,465,471,473,483,485,486,488,491,492,496,500,503,505,507,517,520,521,522,524,525,531,539,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,579,583,585,586,593,594,596,597,600,601,602,604,608,609,612,613,614,615,618,619,622,629,634,635,637,638,639,640,641,644,655,657,658,660,661,663,664,665,666,669,675,678,679,680,681,682,683,684,691,692,703 +0432_00188 10,11,19,20,21,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,525,536,554,574,600,618,620,668,672,673 +0432_00189 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,431,435,442,447,471,477,491,499,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,689,690,697,698,699,700,709,710,711,712,713,715,736,756,762,777,778,798,799,819,825,841,861,862 +0432_00192 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,375,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0432_00193 10,11,12,15,16,17,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,440,441,442,443,444,446,447,448,450,451,452,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,581,583,586,593,594,596,597,600,603,608,609,612,614,618,637,638,641,644,646,647,655,657,658,660,666,675,681,683,684,685,686,692,696,703 +0432_00197 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +0432_00198 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702 +0432_00199 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0432_00200 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 +0432_00203 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,375,376,377,380,381,388,390,391,392,394,397,398,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0432_00204 10,11,12,13,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,394,407,529,567,572,583,593,618,638,640,644,680,681,684,689,690,697,699 +0432_00206 10,11,12,19,20,21,22,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0432_00207 10,11,12,13,19,20,144,148,179,180,183,186,187,193,284,285,287,333,334,335,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,673,679,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819 +0432_00211 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,681,682,691 +0432_00214 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 +0432_00215 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,431,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 diff --git a/processed_data/0432/0432_gradient.tsv b/processed_data/0432/0432_gradient.tsv new file mode 100644 index 000000000..5cd2c47f3 --- /dev/null +++ b/processed_data/0432/0432_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.3 95 5 +1 0.3 95 5 +20 0.3 5 95 +25 0.3 5 95 diff --git a/processed_data/0432/0432_info.tsv b/processed_data/0432/0432_info.tsv new file mode 100644 index 000000000..a0b5e373e --- /dev/null +++ b/processed_data/0432/0432_info.tsv @@ -0,0 +1,2 @@ +id authors name url +0432 Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner ROASMI_65 10.1016/j.jchromb.2017.07.016. diff --git a/processed_data/0432/0432_metadata.tsv b/processed_data/0432/0432_metadata.tsv new file mode 100644 index 000000000..efde1cb09 --- /dev/null +++ b/processed_data/0432/0432_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 +0432 Merck Supelco Ascentis Express C18 L1 100 1 1.7 40 0.3 0.16666666666666669 100 0 0 0 0 0 0 0 0 0 0 0 0 5 mM 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 mM 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 5 95 0 0 diff --git a/processed_data/0432/0432_metadata.yaml b/processed_data/0432/0432_metadata.yaml new file mode 100644 index 000000000..3bacde85b --- /dev/null +++ b/processed_data/0432/0432_metadata.yaml @@ -0,0 +1,20 @@ +id: '0432' +column: + name: Merck Supelco Ascentis Express C18 + usp.code: L1 + length: 100 + id: 1 + particle.size: 1.7 + temperature: 40 + flowrate: 0.3 + t0: 0.1666666666666666 +eluent: + A: + h2o: 100 + nh4ac: + value: 5 + unit: mM + B: + meoh: 100 + nh4ac: + unit: mM diff --git a/processed_data/0432/0432_report_canonical.pdf b/processed_data/0432/0432_report_canonical.pdf new file mode 100644 index 000000000..0bab70912 Binary files /dev/null and b/processed_data/0432/0432_report_canonical.pdf differ diff --git a/processed_data/0432/0432_report_isomeric.pdf b/processed_data/0432/0432_report_isomeric.pdf new file mode 100644 index 000000000..69fde4f62 Binary files /dev/null and b/processed_data/0432/0432_report_isomeric.pdf differ diff --git a/processed_data/0432/0432_rtdata_canonical_success.tsv b/processed_data/0432/0432_rtdata_canonical_success.tsv new file mode 100644 index 000000000..a1c40d904 --- /dev/null +++ b/processed_data/0432/0432_rtdata_canonical_success.tsv @@ -0,0 +1,217 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0432_00001 C4H11NO2 0.6 C(CO)NCCO InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 ZBCBWPMODOFKDW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Alkanolamines (CHEMONTID:0002460) 1,2-aminoalcohols (CHEMONTID:0001897) +0432_00002 C2H7NO2S 0.6 C(CS(=O)O)N InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) VVIUBCNYACGLLV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Sulfinic acids and derivatives (CHEMONTID:0000269) Sulfinic acids (CHEMONTID:0001269) NA (NA) NA (NA) +0432_00003 C5H10N2O3 0.6 C(CC(=O)N)C(C(=O)O)N InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) ZDXPYRJPNDTMRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00004 C2H5O5P 0.6 C(C(=O)O)P(=O)(O)O InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) XUYJLQHKOGNDPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphonic acids and derivatives (CHEMONTID:0000419) Organic phosphonic acids (CHEMONTID:0001302) NA (NA) NA (NA) +0432_00005 C4H9NO2 0.6 C(CC(=O)O)CN InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) BTCSSZJGUNDROE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0432_00006 C8H12N2O2 0.6 CC1=NC=C(C(=C1O)CN)CO InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 NHZMQXZHNVQTQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridoxamines (CHEMONTID:0001966) Pyridoxamine 5'-phosphates (CHEMONTID:0004259) NA (NA) +0432_00007 C6H12O7 0.6 C(C(C(C(C(C(=O)O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) RGHNJXZEOKUKBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0432_00008 C5H11NO3S 0.6 CS(=O)CCC(C(=O)O)N InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) QEFRNWWLZKMPFJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00009 C9H17NO4 0.6 CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3 RDHQFKQIGNGIED-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0432_00010 C6H13NO2 0.6 CC(C)C(CC(=O)O)N InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) GLUJNGJDHCTUJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0432_00011 C8H8O4 0.6 C1=CC(=C(C=C1O)CC(=O)O)O InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) IGMNYECMUMZDDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetic acids (CHEMONTID:0000418) 2(hydroxyphenyl)acetic acids (CHEMONTID:0004644) NA (NA) +0432_00012 C5H8O4 0.6 CC(CC(=O)O)C(=O)O InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) WXUAQHNMJWJLTG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0432_00013 C7H13NO3 0.6 CC(C)CC(=O)NCC(=O)O InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11) ZRQXMKMBBMNNQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00014 C12H14N2O2 0.6 CC(=O)NCCC1=CNC2=C1C=C(C=C2)O InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) MVAWJSIDNICKHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0432_00015 C15H25NO3 0.6 CC(C)NCC(COC1=CC=C(C=C1)CCOC)O InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 IUBSYMUCCVWXPE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Tyrosols and derivatives (CHEMONTID:0000139) NA (NA) NA (NA) +0432_00016 C11H13NO3 0.6 CC(=O)NC(CC1=CC=CC=C1)C(=O)O InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) CBQJSKKFNMDLON-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00017 C10H10O4 0.6 COC1=C(C=C(C=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) QURCVMIEKCOAJU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0432_00018 C10H9NO2 0.6 C1=CC=C2C(=C1)C(=CN2)CC(=O)O InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) SEOVTRFCIGRIMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0432_00019 C11H9NO2 0.6 C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14) PLVPPLCLBIEYEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0432_00020 C17H21NO 0.6 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 ZZVUWRFHKOJYTH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0432_00021 C15H10O6 0.6 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H IYRMWMYZSQPJKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0432_00022 C26H43NO6 0.6 CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33) RFDAIACWWDREDC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0432_00023 C13H18O2 0.6 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) HEFNNWSXXWATRW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0432_00024 C34H38N4O4 0.6 CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C)CC)C InChI=1S/C34H38N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h13-16,35-36H,7-12H2,1-6H3,(H,39,40)(H,41,42) NCAJWYASAWUEBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Porphyrins (CHEMONTID:0000212) NA (NA) NA (NA) +0432_00025 C6H12O4 0.6 CC(CCO)(CC(=O)O)O 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InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) NYHBQMYGNKIUIF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0432_00055 C10H14N2O5 0.7 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) IQFYYKKMVGJFEH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0432_00056 C4H10O3PS 0.7 CCOP(=S)([O-])OCC InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)/p-1 PKUWKAXTAVNIJR-UHFFFAOYSA-M Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic thiophosphoric acids and derivatives (CHEMONTID:0001303) Thiophosphoric acid esters (CHEMONTID:0001572) NA (NA) NA (NA) +0432_00057 C7H9N5 0.7 CN(C)C1=NC=NC2=C1NC=N2 InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11) BVIAOQMSVZHOJM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) 6-alkylaminopurines (CHEMONTID:0003454) +0432_00058 C8H9NO2 0.7 CC(=O)NC1=CC=C(C=C1)O InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) RZVAJINKPMORJF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0432_00059 C7H7NO2 0.7 C1=CC(=CC=C1C(=O)O)N InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) ALYNCZNDIQEVRV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0432_00060 C9H13NO 0.7 CC(C(C1=CC=CC=C1)O)N InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 DLNKOYKMWOXYQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0432_00061 C7H12O3 0.7 C1CC(CCC1C(=O)O)O InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10) HCFRWBBJISAZNK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) Cyclohexanols (CHEMONTID:0002647) +0432_00062 C8H6O4 0.7 C1=CC=C(C(=C1)C(=O)O)C(=O)O InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) XNGIFLGASWRNHJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acids (CHEMONTID:0002565) NA (NA) +0432_00063 C9H9NO3 0.7 C1=CC=C(C=C1)C(=O)NCC(=O)O InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) QIAFMBKCNZACKA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0432_00064 C15H14O6 0.7 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0432_00065 C7H12O4 0.7 C(CCC(=O)O)CCC(=O)O InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) WLJVNTCWHIRURA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0432_00066 C10H16N2O3S 0.7 C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15) YBJHBAHKTGYVGT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Biotin and derivatives (CHEMONTID:0000244) NA (NA) NA (NA) NA (NA) +0432_00067 C10H14O4 0.7 COC1=CC=CC=C1OCC(CO)O InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3 HSRJKNPTNIJEKV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0432_00068 C15H10O6 0.7 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H IQPNAANSBPBGFQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) NA (NA) NA (NA) +0432_00069 C18H22O2 0.7 CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 DNXHEGUUPJUMQT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0432_00070 C22H28O3 0.7 CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC45CCC(=O)O5)C InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3 UJVLDDZCTMKXJK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) NA (NA) NA (NA) +0432_00071 C34H38N4O6 0.7 CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44) KFKRXESVMDBTNQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Porphyrins (CHEMONTID:0000212) NA (NA) NA (NA) +0432_00072 C16H30O4 0.7 C(CCCCCCCC(=O)O)CCCCCCC(=O)O InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20) QQHJDPROMQRDLA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0432_00073 C10H13N4O8P 0.7 C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) GRSZFWQUAKGDAV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0432_00074 C17H21N4O9P 0.7 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29) FVTCRASFADXXNN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Flavin nucleotides (CHEMONTID:0001329) NA (NA) NA (NA) NA (NA) +0432_00075 C8H6O3 0.7 C1=CC=C(C=C1)C(=O)C(=O)O InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) FAQJJMHZNSSFSM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoyl derivatives (CHEMONTID:0000321) NA (NA) NA (NA) +0432_00076 C9H10O4 0.7 COC1=C(C=CC(=C1)CC(=O)O)O InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) QRMZSPFSDQBLIX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0432_00077 C17H34O2 0.7 CCCCCCCCCCCCCCCCC(=O)O InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19) KEMQGTRYUADPNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0432_00078 C21H29N7O14P2 0.7 C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25) BOPGDPNILDQYTO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0432_00079 C6H10O3 0.7 CC(C)CC(=O)C(=O)O InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) BKAJNAXTPSGJCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) +0432_00080 C4H10O4 0.7 C(C(C(CO)O)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2 UNXHWFMMPAWVPI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0432_00081 C18H34O2 0.7 CCCCCCCCC=CCCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20) ZQPPMHVWECSIRJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0432_00082 C7H6O4 0.7 C1=CC(=C(C=C1O)C(=O)O)O InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) WXTMDXOMEHJXQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0432_00083 C5H10O5 0.7 C(C(C(C(=O)CO)O)O)O InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2 ZAQJHHRNXZUBTE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0432_00084 C9H10O4 0.7 C1=CC(=CC=C1CC(C(=O)O)O)O InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) JVGVDSSUAVXRDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0432_00085 C7H8O2 0.7 COC1=CC=CC=C1O InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 LHGVFZTZFXWLCP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0432_00086 C10H16N5O14P3 0.7 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18) XKMLYUALXHKNFT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0432_00087 C18H24O2 0.7 CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 VOXZDWNPVJITMN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0432_00088 C6H13O9P 0.7 C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14) GSXOAOHZAIYLCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0432_00089 C4H4O4 0.7 C(=CC(=O)O)C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8) VZCYOOQTPOCHFL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0432_00090 C22H42O2 0.7 CCCCCCCCC=CCCCCCCCCCCCC(=O)O InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24) DPUOLQHDNGRHBS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Very long-chain fatty acids (CHEMONTID:0002950) NA (NA) +0432_00091 C6H10O7 0.7 C1(C(C(OC(C1O)O)C(=O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11) AEMOLEFTQBMNLQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0432_00092 C6H12O6 0.7 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0432_00093 C9H10O3 0.7 C1=CC=C(C=C1)CC(C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) VOXXWSYKYCBWHO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0432_00094 C6H8O6 0.7 C(C(C1C(=C(C(=O)O1)O)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 CIWBSHSKHKDKBQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) +0432_00095 C4H6O2 0.7 C1CC(=O)OC1 InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 YEJRWHAVMIAJKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0432_00096 C8H16O2 0.7 CCCCCCCC(=O)O InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) WWZKQHOCKIZLMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0432_00097 C6H8O7 0.7 C(C(C(C(=O)O)O)C(=O)O)C(=O)O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) ODBLHEXUDAPZAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0432_00098 C3H6O3 0.7 CC(C(=O)O)O InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) JVTAAEKCZFNVCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +0432_00099 C6H10O8 0.7 C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14) DSLZVSRJTYRBFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0432_00100 C6H12O6 0.7 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0432_00101 C40H80NO8P 0.7 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3 KILNVBDSWZSGLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Phosphatidylcholines (CHEMONTID:0001408) NA (NA) +0432_00102 C4H6N2O2 0.7 CN1CC(=O)NC1=O InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8) RHYBFKMFHLPQPH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azolines (CHEMONTID:0002490) Imidazolines (CHEMONTID:0000079) NA (NA) NA (NA) +0432_00103 C5H8O5 0.7 C(C1C(C(C(=O)O1)O)O)O InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2 CUOKHACJLGPRHD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0432_00104 C11H11NO3 0.8 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) XGILAAMKEQUXLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0432_00105 C9H11NO2 0.8 CCOC(=O)C1=CC=C(C=C1)N InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 BLFLLBZGZJTVJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0432_00106 C3H7O7P 0.9 C(C(C(=O)O)O)OP(=O)(O)O InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) OSJPPGNTCRNQQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0432_00107 C6H13O10P 0.9 C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15) BIRSGZKFKXLSJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0432_00108 C10H14N5O8P 0.9 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18) RQFCJASXJCIDSX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0432_00109 C19H30O2 0.9 CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3 QGXBDMJGAMFCBF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA) +0432_00110 C6H8O7 0.9 C(C(C(C(=O)O)O)C(=O)O)C(=O)O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) ODBLHEXUDAPZAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0432_00111 C3H7NO2 1 CC(C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) QNAYBMKLOCPYGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00112 C10H18N4O6 1 C(CC(C(=O)O)N)CN=C(N)NC(CC(=O)O)C(=O)O InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14) KDZOASGQNOPSCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00113 C12H14N2O3 1 COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) KVNPSKDDJARYKK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) Serotonins (CHEMONTID:0001637) NA (NA) +0432_00114 C9H16O4 1 C(CCCC(=O)O)CCCC(=O)O InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) BDJRBEYXGGNYIS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0432_00115 C19H26O2 1 CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3 AEMFNILZOJDQLW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA) +0432_00116 C9H8O4 1 CC(=O)OC1=CC=CC=C1C(=O)O InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) BSYNRYMUTXBXSQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0432_00117 C5H6O5 1 C(CC(=O)O)C(=O)C(=O)O InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) KPGXRSRHYNQIFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Gamma-keto acids and derivatives (CHEMONTID:0001115) NA (NA) NA (NA) +0432_00118 C11H15N5O3S 1.1 CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) WUUGFSXJNOTRMR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) 5'-deoxy-5'-thionucleosides (CHEMONTID:0004503) NA (NA) NA (NA) +0432_00119 C5H8O3 1.1 CC(C)C(=O)C(=O)O InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) QHKABHOOEWYVLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) +0432_00120 C5H12O5 1.2 C(C(C(C(CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 HEBKCHPVOIAQTA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0432_00121 C9H9NO4 1.2 C1=CC=C(C=C1)C(=O)NC(C(=O)O)O InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) GCWCVCCEIQXUQU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0432_00122 C5H9NO3 1.3 C(CC(=O)O)C(=O)CN InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) ZGXJTSGNIOSYLO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Delta amino acids and derivatives (CHEMONTID:0001879) +0432_00123 C2H6O2S 1.3 CS(=O)(=O)C InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 HHVIBTZHLRERCL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Sulfonyls (CHEMONTID:0001157) Sulfones (CHEMONTID:0000505) NA (NA) NA (NA) +0432_00124 C4H9NO2 1.4 CN(C)CC(=O)O InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) FFDGPVCHZBVARC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00125 C14H18N2O5 1.4 COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) IAOZJIPTCAWIRG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +0432_00126 C18H30O2 1.4 CCC=CCC=CCC=CCCCCCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20) DTOSIQBPPRVQHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Lineolic acids and derivatives (CHEMONTID:0000504) NA (NA) NA (NA) +0432_00127 C10H15N2O8P 1.5 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18) GYOZYWVXFNDGLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0432_00128 C20H28O2 1.5 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22) SHGAZHPCJJPHSC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Retinoids (CHEMONTID:0001606) NA (NA) NA (NA) +0432_00129 C5H5N5 1.6 C1=NC2=NC=NC(=C2N1)N InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) NA (NA) +0432_00130 C6H12O6 1.6 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0432_00131 C9H16N3O14P3 1.6 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18) PCDQPRRSZKQHHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) +0432_00132 C5H11N3O2 1.7 C(CC(=O)O)CN=C(N)N InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) TUHVEAJXIMEOSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0432_00133 C9H13NO3 1.7 COC1=C(C=CC(=C1)C(CN)O)O InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3 YNYAYWLBAHXHLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0432_00134 C4H10N3O5P 1.7 CN(CC(=O)O)C(=NP(=O)(O)O)N InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) DRBBFCLWYRJSJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00135 C10H14N5O7P 1.8 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20) UDMBCSSLTHHNCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0432_00136 C20H40O2 1.8 CCCCCCCCCCCCCCCCCCCC(=O)O InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22) VKOBVWXKNCXXDE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0432_00137 C10H16N5O13P3 1.8 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20) ZKHQWZAMYRWXGA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0432_00138 C27H46O 1.8 CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3 PESKGJQREUXSRR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Cholestane steroids (CHEMONTID:0003566) Cholesterols and derivatives (CHEMONTID:0001469) NA (NA) +0432_00139 C9H10N2O5 1.9 C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14) FBTSQILOGYXGMD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00140 C21H28O5 1.9 CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3 MFYSYFVPBJMHGN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0432_00141 C6H7N5 2 CNC1=NC=NC2=C1NC=N2 InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11) CKOMXBHMKXXTNW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) 6-alkylaminopurines (CHEMONTID:0003454) +0432_00142 C5H11NO2 2.2 CC(C)C(C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) KZSNJWFQEVHDMF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00143 C24H38O4 2.2 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(=O)C4)C)O)C InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28) KNVADAPHVNKTEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) +0432_00144 C4H7NO3 2.3 CC(=O)NCC(=O)O InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) OKJIRPAQVSHGFK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00145 C9H10O2 2.3 CCC1=CC=C(C=C1)C(=O)O InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11) ZQVKTHRQIXSMGY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acids (CHEMONTID:0002565) NA (NA) +0432_00146 C6H14N2O3 2.6 C(CC(C(=O)O)N)C(CN)O InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11) YSMODUONRAFBET-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00147 C5H9NO3S 2.6 CC(=O)NC(CS)C(=O)O InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9) PWKSKIMOESPYIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00148 C10H12O3 2.6 COC1=CC=CC(=C1)CCC(=O)O InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12) BJJQJLOZWBZEGA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0432_00149 C6H12O6 2.6 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0432_00150 C10H12O2 2.8 CC(CC(=O)O)C1=CC=CC=C1 InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12) ZZEWMYILWXCRHZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0432_00151 C10H9NO3 3.3 C1=CC2=C(C=C1O)C(=CN2)CC(=O)O InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) DUUGKQCEGZLZNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) Indole-3-acetic acid derivatives (CHEMONTID:0001252) NA (NA) +0432_00152 C6H12O3 3.4 CCCCC(C(=O)O)O InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9) NYHNVHGFPZAZGA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0432_00153 C9H13NO2 3.5 COC1=C(C=CC(=C1)CCN)O InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3 DIVQKHQLANKJQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0432_00154 C9H8O4 3.6 C1=CC(=CC=C1CC(=O)C(=O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) KKADPXVIOXHVKN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpyruvic acid derivatives (CHEMONTID:0001276) NA (NA) NA (NA) +0432_00155 C18H34O4 3.6 C(CCCCCCCCC(=O)O)CCCCCCCC(=O)O InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22) BNJOQKFENDDGSC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0432_00156 C11H13NO2 3.9 COC1=CC2=C(C=C1)NC=C2CCO InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3 QLWKTGDEPLRFAT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0432_00157 C5H11NO2 4 C(CCN)CC(=O)O InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) JJMDCOVWQOJGCB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Delta amino acids and derivatives (CHEMONTID:0001879) +0432_00158 C8H8O3 4.1 CC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11) LTFHNKUKQYVHDX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0432_00159 C6H14N2O 4.4 CC(=O)NCCCCN InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) KLZGKIDSEJWEDW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboximidic acids and derivatives (CHEMONTID:0002285) Carboximidic acids (CHEMONTID:0002484) NA (NA) NA (NA) +0432_00160 C21H30O3 4.4 CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3 ZESRJSPZRDMNHY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0432_00161 C4H7NO 4.6 C1CC(=O)NC1 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) Pyrrolidones (CHEMONTID:0001158) Pyrrolidine-2-ones (CHEMONTID:0003031) NA (NA) +0432_00162 C5H5NO2 4.7 C1=CNC(=C1)C(=O)O InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) WRHZVMBBRYBTKZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrroles (CHEMONTID:0000090) Pyrrole carboxylic acids and derivatives (CHEMONTID:0002554) Pyrrole carboxylic acids (CHEMONTID:0002555) Pyrrole 2-carboxylic acids (CHEMONTID:0002557) +0432_00163 C18H34O2 5.1 CCCCCCCCC=CCCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20) ZQPPMHVWECSIRJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0432_00164 C8H11NO3 5.2 C1=C(C(=CC(=C1O)O)O)CCN InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2 DIVDFFZHCJEHGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) Catecholamines and derivatives (CHEMONTID:0000182) +0432_00165 C9H10N2O3 5.3 C1=CC(=CC=C1C(=O)NCC(=O)O)N InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13) HSMNQINEKMPTIC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0432_00166 C8H8O3 5.3 COC1=CC=C(C=C1)C(=O)O InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) ZEYHEAKUIGZSGI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) P-methoxybenzoic acids and derivatives (CHEMONTID:0002346) +0432_00167 C9H17NO5 5.7 CC(C)(CO)C(C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) GHOKWGTUZJEAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0432_00168 C6H7N5 6.1 CN1C=NC(=N)C2=C1N=CN2 InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,7H,1H3,(H,8,9) ZPBYVFQJHWLTFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) NA (NA) NA (NA) +0432_00169 C11H14N2O 6.1 COC1=CC2=C(C=C1)NC=C2CCN InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 JTEJPPKMYBDEMY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0432_00170 C10H13NO4 6.2 COC1=C(C=CC(=C1)CC(C(=O)O)N)O InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14) PFDUUKDQEHURQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00171 C27H46O4S 6.6 CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30) BHYOQNUELFTYRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Cholestane steroids (CHEMONTID:0003566) Cholesterols and derivatives (CHEMONTID:0001469) NA (NA) +0432_00172 C12H24O3 7.1 CCCCCCCCCC(CC(=O)O)O InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15) MUCMKTPAZLSKTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0432_00173 C7H12O4 7.4 CC(CCC(=O)O)CC(=O)O InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11) SYEOWUNSTUDKGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0432_00174 C7H6O3 7.4 C1=CC(=CC(=C1)O)C(=O)O InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) IJFXRHURBJZNAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0432_00175 C6H8O4 7.4 C(C=CCC(=O)O)C(=O)O InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10) YHGNXQAFNHCBTK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0432_00176 C11H11NO2 7.7 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) GOLXRNDWAUTYKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0432_00177 C6H10O4 7.9 CC(C)(CC(=O)O)C(=O)O InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10) GOHPTLYPQCTZSE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0432_00178 C15H10O7 8.2 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H REFJWTPEDVJJIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0432_00179 C10H11NO3 8.3 C1=CC=C(C=C1)CC(=O)NCC(=O)O InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) UTYVDVLMYQPLQB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00180 C24H38O3 8.7 CC(CCC(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27) HIAJCGFYHIANNA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) +0432_00181 C5H4O3 9.2 C1=COC(=C1)C(=O)O InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) SMNDYUVBFMFKNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Furans (CHEMONTID:0000076) Furoic acid and derivatives (CHEMONTID:0004758) Furoic acids (CHEMONTID:0001448) NA (NA) +0432_00182 C15H14O5 9.4 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 VGEREEWJJVICBM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Linear 1,3-diarylpropanoids (CHEMONTID:0003467) Chalcones and dihydrochalcones (CHEMONTID:0001630) 2'-Hydroxy-dihydrochalcones (CHEMONTID:0003473) NA (NA) +0432_00183 C36H38N4O8 9.7 CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CCC(=O)O)C)C(=C4C)CCC(=O)O)C(=C3C)CCC(=O)O)CCC(=O)O InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48) VCCUOZSDXVZCSK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Porphyrins (CHEMONTID:0000212) NA (NA) NA (NA) +0432_00184 C12H14O5 9.8 COC1=CC(=CC(=C1OC)OC)C=CC(=O)O InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14) YTFVRYKNXDADBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) +0432_00185 C7H5NO4 9.9 C1=CC(=C(N=C1)C(=O)O)C(=O)O InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) GJAWHXHKYYXBSV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridinecarboxylic acids and derivatives (CHEMONTID:0001322) Pyridinecarboxylic acids (CHEMONTID:0002414) NA (NA) +0432_00186 C10H11NO3 10.2 CC1=CC=CC=C1C(=O)NCC(=O)O InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) YOEBAVRJHRCKRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) Hippuric acids and derivatives (CHEMONTID:0000179) +0432_00187 C16H18N6O4 10.6 C1=CC=C(C=C1)NC2=NC(=C3C(=N2)N(C=N3)C4C(C(C(O4)CO)O)O)N InChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21) SCNILGOVBBRMBK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0432_00188 C5H6O4 11 CC(=CC(=O)O)C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9) HNEGQIOMVPPMNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0432_00189 C19H26O3 11.2 CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3 CQOQDQWUFQDJMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0432_00190 C6H10O3 11.4 CCC(=O)C(C)C(=O)O InChI=1S/C6H10O3/c1-3-5(7)4(2)6(8)9/h4H,3H2,1-2H3,(H,8,9) QTLYPQZWYOHATR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) +0432_00191 C7H6O4 11.5 C1=CC(=C(C(=C1)O)O)C(=O)O InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) GLDQAMYCGOIJDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0432_00192 C11H15N5O4 12.5 CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3 GFYLSDSUCHVORB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0432_00193 C9H14N4O3 12.9 C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16) CQOVPNPJLQNMDC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Peptidomimetics (CHEMONTID:0001813) Hybrid peptides (CHEMONTID:0002010) NA (NA) NA (NA) +0432_00194 C5H10O3 13.2 CCC(C)(C(=O)O)O InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7) MBIQENSCDNJOIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0432_00195 C3H7NO2 13.4 CNCC(=O)O InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) FSYKKLYZXJSNPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00196 C10H7NO2 13.5 C1=CC=C2C(=C1)C=CC(=N2)C(=O)O InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Quinolines and derivatives (CHEMONTID:0001253) Quinoline carboxylic acids (CHEMONTID:0002552) NA (NA) NA (NA) +0432_00197 C16H18O9 13.6 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) CWVRJTMFETXNAD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0432_00198 C6H14O6 13.7 C(C(C(C(C(CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 FBPFZTCFMRRESA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0432_00199 C10H14N5O7P 13.7 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17) LTFMZDNNPPEQNG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +0432_00200 C21H30O3 14 CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3 BFZHCUBIASXHPK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0432_00201 C3H8N2O2 14.1 C(C(C(=O)O)N)N InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7) PECYZEOJVXMISF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00202 C12H24O3 14.1 C(CCCCCC(=O)O)CCCCCO InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15) ZDHCZVWCTKTBRY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0432_00203 C7H11N3O2 14.2 CN1C=C(N=C1)CC(C(=O)O)N InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12) BRMWTNUJHUMWMS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00204 C18H39NO2 14.2 CCCCCCCCCCCCCCCC(C(CO)N)O InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3 OTKJDMGTUTTYMP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Alkanolamines (CHEMONTID:0002460) 1,2-aminoalcohols (CHEMONTID:0001897) +0432_00205 C7H6O3 15.1 C1=CC=C(C(=C1)C(=O)O)O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) YGSDEFSMJLZEOE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0432_00206 C12H22O11 15.4 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2 GUBGYTABKSRVRQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0432_00207 C21H28O2 15.6 CC(=O)C1=CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3 VRRHHTISESGZFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Oxosteroids (CHEMONTID:0001194) 20-oxosteroids (CHEMONTID:0003058) NA (NA) +0432_00208 C7H8N4O3 16.1 CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2 InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13) OTSBKHHWSQYEHK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0432_00209 C18H36O2 17.4 CCCCCCCCCCCCCCCCCC(=O)O InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) QIQXTHQIDYTFRH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0432_00210 C6H8N2O2 17.7 CN1C=CC(=O)N(C1=O)C InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3 JSDBKAHWADVXFU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0432_00211 C5H12O5 18.3 C(C(C(C(CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 HEBKCHPVOIAQTA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0432_00212 C8H10N4O3 18.3 CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) BYXCFUMGEBZDDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0432_00213 C13H24O4 18.6 C(CCCCCC(=O)O)CCCCCC(=O)O InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) DXNCZXXFRKPEPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0432_00214 C4H8O3 18.7 CC(CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) WHBMMWSBFZVSSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0432_00215 C10H14N2O6 19.8 CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17) DWRXFEITVBNRMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) NA (NA) NA (NA) NA (NA) +0432_00216 C10H18O4 20.8 C(CCCCC(=O)O)CCCC(=O)O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) CXMXRPHRNRROMY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) diff --git a/processed_data/0432/0432_rtdata_isomeric_failed.tsv b/processed_data/0432/0432_rtdata_isomeric_failed.tsv new file mode 100644 index 000000000..5111c5e86 --- /dev/null +++ b/processed_data/0432/0432_rtdata_isomeric_failed.tsv @@ -0,0 +1,115 @@ +id name formula rt smiles.std status inchi.std inchikey.std +0432_00001 C4H11NO2 0.6 missing SMILES +0432_00002 C2H7NO2S 0.6 missing SMILES +0432_00004 C2H5O5P 0.6 missing SMILES +0432_00005 C4H9NO2 0.6 missing SMILES +0432_00006 C8H12N2O2 0.6 missing SMILES +0432_00008 C5H11NO3S 0.6 missing SMILES +0432_00010 C6H13NO2 0.6 missing SMILES +0432_00011 C8H8O4 0.6 missing SMILES +0432_00012 C5H8O4 0.6 missing SMILES +0432_00013 C7H13NO3 0.6 missing SMILES +0432_00014 C12H14N2O2 0.6 missing SMILES +0432_00015 C15H25NO3 0.6 missing SMILES +0432_00018 C10H9NO2 0.6 missing SMILES +0432_00020 C17H21NO 0.6 missing SMILES +0432_00021 C15H10O6 0.6 missing SMILES +0432_00023 C13H18O2 0.6 missing SMILES +0432_00024 C34H38N4O4 0.6 missing SMILES +0432_00026 C5H8O3 0.6 missing SMILES +0432_00029 C3H4O4 0.6 missing SMILES +0432_00030 C6H8O5 0.6 missing SMILES +0432_00031 C5H9N3 0.7 missing SMILES +0432_00037 C3H9O6P 0.7 missing SMILES +0432_00039 C3H7NO2 0.7 missing SMILES +0432_00041 C7H8N2O 0.7 missing SMILES +0432_00045 C4H8N4O4 0.7 missing SMILES +0432_00048 C6H13NO2 0.7 missing SMILES +0432_00049 C10H12N2O4 0.7 missing SMILES +0432_00050 C8H11NO3 0.7 missing SMILES +0432_00056 C4H10O3PS 0.7 missing SMILES +0432_00057 C7H9N5 0.7 missing SMILES +0432_00058 C8H9NO2 0.7 missing SMILES +0432_00059 C7H7NO2 0.7 missing SMILES +0432_00061 C7H12O3 0.7 missing SMILES +0432_00062 C8H6O4 0.7 missing SMILES +0432_00063 C9H9NO3 0.7 missing SMILES +0432_00065 C7H12O4 0.7 missing SMILES +0432_00067 C10H14O4 0.7 missing SMILES +0432_00068 C15H10O6 0.7 missing SMILES +0432_00071 C34H38N4O6 0.7 missing SMILES +0432_00072 C16H30O4 0.7 missing SMILES +0432_00075 C8H6O3 0.7 missing SMILES +0432_00076 C9H10O4 0.7 missing SMILES +0432_00077 C17H34O2 0.7 missing SMILES +0432_00079 C6H10O3 0.7 missing SMILES +0432_00082 C7H6O4 0.7 missing SMILES +0432_00084 C9H10O4 0.7 missing SMILES +0432_00085 C7H8O2 0.7 missing SMILES +0432_00095 C4H6O2 0.7 missing SMILES +0432_00096 C8H16O2 0.7 missing SMILES +0432_00102 C4H6N2O2 0.7 missing SMILES +0432_00104 C11H11NO3 0.8 missing SMILES +0432_00105 C9H11NO2 0.8 missing SMILES +0432_00106 C3H7O7P 0.9 missing SMILES +0432_00110 C6H8O7 0.9 missing SMILES +0432_00114 C9H16O4 1 missing SMILES +0432_00116 C9H8O4 1 missing SMILES +0432_00117 C5H6O5 1 missing SMILES +0432_00119 C5H8O3 1.1 missing SMILES +0432_00121 C9H9NO4 1.2 missing SMILES +0432_00122 C5H9NO3 1.3 missing SMILES +0432_00123 C2H6O2S 1.3 missing SMILES +0432_00124 C4H9NO2 1.4 missing SMILES +0432_00129 C5H5N5 1.6 missing SMILES +0432_00132 C5H11N3O2 1.7 missing SMILES +0432_00133 C9H13NO3 1.7 missing SMILES +0432_00136 C20H40O2 1.8 missing SMILES +0432_00141 C6H7N5 2 missing SMILES +0432_00144 C4H7NO3 2.3 missing SMILES +0432_00145 C9H10O2 2.3 missing SMILES +0432_00148 C10H12O3 2.6 missing SMILES +0432_00150 C10H12O2 2.8 missing SMILES +0432_00151 C10H9NO3 3.3 missing SMILES +0432_00152 C6H12O3 3.4 missing SMILES +0432_00153 C9H13NO2 3.5 missing SMILES +0432_00154 C9H8O4 3.6 missing SMILES +0432_00155 C18H34O4 3.6 missing SMILES +0432_00156 C11H13NO2 3.9 missing SMILES +0432_00157 C5H11NO2 4 missing SMILES +0432_00158 C8H8O3 4.1 missing SMILES +0432_00159 C6H14N2O 4.4 missing SMILES +0432_00161 C4H7NO 4.6 missing SMILES +0432_00162 C5H5NO2 4.7 missing SMILES +0432_00164 C8H11NO3 5.2 missing SMILES +0432_00165 C9H10N2O3 5.3 missing SMILES +0432_00166 C8H8O3 5.3 missing SMILES +0432_00168 C6H7N5 6.1 missing SMILES +0432_00169 C11H14N2O 6.1 missing SMILES +0432_00170 C10H13NO4 6.2 missing SMILES +0432_00172 C12H24O3 7.1 missing SMILES +0432_00173 C7H12O4 7.4 missing SMILES +0432_00174 C7H6O3 7.4 missing SMILES +0432_00176 C11H11NO2 7.7 missing SMILES +0432_00177 C6H10O4 7.9 missing SMILES +0432_00178 C15H10O7 8.2 missing SMILES +0432_00179 C10H11NO3 8.3 missing SMILES +0432_00181 C5H4O3 9.2 missing SMILES +0432_00182 C15H14O5 9.4 missing SMILES +0432_00183 C36H38N4O8 9.7 missing SMILES +0432_00185 C7H5NO4 9.9 missing SMILES +0432_00186 C10H11NO3 10.2 missing SMILES +0432_00190 C6H10O3 11.4 missing SMILES +0432_00191 C7H6O4 11.5 missing SMILES +0432_00194 C5H10O3 13.2 missing SMILES +0432_00195 C3H7NO2 13.4 missing SMILES +0432_00196 C10H7NO2 13.5 missing SMILES +0432_00201 C3H8N2O2 14.1 missing SMILES +0432_00202 C12H24O3 14.1 missing SMILES +0432_00205 C7H6O3 15.1 missing SMILES +0432_00208 C7H8N4O3 16.1 missing SMILES +0432_00209 C18H36O2 17.4 missing SMILES +0432_00210 C6H8N2O2 17.7 missing SMILES +0432_00212 C8H10N4O3 18.3 missing SMILES +0432_00213 C13H24O4 18.6 missing SMILES +0432_00216 C10H18O4 20.8 missing SMILES diff --git a/processed_data/0432/0432_rtdata_isomeric_success.tsv b/processed_data/0432/0432_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..0ee9150d2 --- /dev/null +++ b/processed_data/0432/0432_rtdata_isomeric_success.tsv @@ -0,0 +1,103 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0432_00003 C5H10N2O3 0.6 C(CC(=O)N)[C@H](C(=O)O)N InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 ZDXPYRJPNDTMRX-GSVOUGTGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00007 C6H12O7 0.6 C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 RGHNJXZEOKUKBD-MGCNEYSASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0432_00009 C9H17NO4 0.6 CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 RDHQFKQIGNGIED-MRVPVSSYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Acyl carnitines (CHEMONTID:0001095) NA (NA) +0432_00016 C11H13NO3 0.6 CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 CBQJSKKFNMDLON-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00017 C10H10O4 0.6 COC1=C(C=C(C=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ QURCVMIEKCOAJU-HWKANZROSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0432_00019 C11H9NO2 0.6 C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)O InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+ PLVPPLCLBIEYEA-AATRIKPKSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +0432_00022 C26H43NO6 0.6 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 RFDAIACWWDREDC-FRVQLJSFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0432_00025 C6H12O4 0.6 C[C@@](CCO)(CC(=O)O)O InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1 KJTLQQUUPVSXIM-ZCFIWIBFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0432_00027 C10H15N4O14P3 0.6 C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 HAEJPQIATWHALX-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0432_00028 C10H12O2 0.6 C/C=C/C1=CC(=C(C=C1)O)OC InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+ BJIOGJUNALELMI-ONEGZZNKSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0432_00032 C10H19N3O5 0.7 C(CCN)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N InChI=1S/C10H19N3O5/c11-4-2-1-3-7(10(17)18)13-9(16)6(12)5-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1 OAMLVOVXNKILLQ-BQBZGAKWSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0432_00033 C6H14NO8P 0.7 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OP(=O)(O)O InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1 XHMJOUIAFHJHBW-UKFBFLRUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0432_00034 C7H14N2O4S 0.7 C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 ILRYLPWNYFXEMH-WHFBIAKZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00035 C7H16N4O2 0.7 C(CCN=C(N)N)C[C@@H](C(=O)O)N InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 QUOGESRFPZDMMT-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00036 C3H8NO6P 0.7 C([C@@H](C(=O)O)N)OP(=O)(O)O 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0.7 CC(C)C[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 ROHFNLRQFUQHCH-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00053 C6H13NO2 0.7 CCCC[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 LRQKBLKVPFOOQJ-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00054 C10H13N5O5 0.7 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N 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substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0432_00064 C15H14O6 0.7 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 PFTAWBLQPZVEMU-UKRRQHHQSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0432_00066 C10H16N2O3S 0.7 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 YBJHBAHKTGYVGT-ZKWXMUAHSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Biotin and derivatives (CHEMONTID:0000244) NA (NA) NA (NA) NA (NA) +0432_00069 C18H22O2 0.7 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 DNXHEGUUPJUMQT-CBZIJGRNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0432_00070 C22H28O3 0.7 C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1 UJVLDDZCTMKXJK-WNHSNXHDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroid lactones (CHEMONTID:0001125) NA (NA) NA (NA) +0432_00073 C10H13N4O8P 0.7 C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 GRSZFWQUAKGDAV-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0432_00074 C17H21N4O9P 0.7 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 FVTCRASFADXXNN-SCRDCRAPSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Flavin nucleotides (CHEMONTID:0001329) NA (NA) NA (NA) NA (NA) +0432_00078 C21H29N7O14P2 0.7 C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 BOPGDPNILDQYTO-NNYOXOHSSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0432_00080 C4H10O4 0.7 C([C@H]([C@H](CO)O)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ UNXHWFMMPAWVPI-ZXZARUISSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0432_00081 C18H34O2 0.7 CCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ ZQPPMHVWECSIRJ-MDZDMXLPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0432_00083 C5H10O5 0.7 C([C@H]([C@@H](C(=O)CO)O)O)O InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1 ZAQJHHRNXZUBTE-WUJLRWPWSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0432_00086 C10H16N5O14P3 0.7 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 XKMLYUALXHKNFT-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0432_00087 C18H24O2 0.7 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 VOXZDWNPVJITMN-ZBRFXRBCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0432_00088 C6H13O9P 0.7 C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 GSXOAOHZAIYLCY-HSUXUTPPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0432_00089 C4H4O4 0.7 C(=C/C(=O)O)\C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ VZCYOOQTPOCHFL-OWOJBTEDSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0432_00090 C22H42O2 0.7 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9- DPUOLQHDNGRHBS-KTKRTIGZSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Very long-chain fatty acids (CHEMONTID:0002950) NA (NA) +0432_00091 C6H10O7 0.7 [C@@H]1([C@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 AEMOLEFTQBMNLQ-YMDCURPLSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0432_00092 C6H12O6 0.7 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-SVZMEOIVSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0432_00093 C9H10O3 0.7 C1=CC=C(C=C1)C[C@@H](C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 VOXXWSYKYCBWHO-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0432_00094 C6H8O6 0.7 C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 CIWBSHSKHKDKBQ-JLAZNSOCSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) +0432_00097 C6H8O7 0.7 C([C@@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1 ODBLHEXUDAPZAU-ZAFYKAAXSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0432_00098 C3H6O3 0.7 C[C@H](C(=O)O)O InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1 JVTAAEKCZFNVCJ-UWTATZPHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +0432_00099 C6H10O8 0.7 [C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 DSLZVSRJTYRBFB-LLEIAEIESA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) +0432_00100 C6H12O6 0.7 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 WQZGKKKJIJFFOK-DVKNGEFBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0432_00101 C40H80NO8P 0.7 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1 KILNVBDSWZSGLL-KXQOOQHDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Phosphatidylcholines (CHEMONTID:0001408) NA (NA) +0432_00103 C5H8O5 0.7 C([C@@H]1[C@H]([C@H](C(=O)O1)O)O)O InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4-/m1/s1 CUOKHACJLGPRHD-BXXZVTAOSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0432_00107 C6H13O10P 0.9 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 BIRSGZKFKXLSJQ-SQOUGZDYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0432_00108 C10H14N5O8P 0.9 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 RQFCJASXJCIDSX-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0432_00109 C19H30O2 0.9 C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 QGXBDMJGAMFCBF-HLUDHZFRSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA) +0432_00111 C3H7NO2 1 C[C@H](C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 QNAYBMKLOCPYGJ-UWTATZPHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00112 C10H18N4O6 1 C(C[C@@H](C(=O)O)N)CN=C(N)N[C@@H](CC(=O)O)C(=O)O InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 KDZOASGQNOPSCU-WDSKDSINSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00113 C12H14N2O3 1 COC1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 KVNPSKDDJARYKK-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) Serotonins (CHEMONTID:0001637) NA (NA) +0432_00115 C19H26O2 1 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 AEMFNILZOJDQLW-QAGGRKNESA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA) +0432_00118 C11H15N5O3S 1.1 CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 WUUGFSXJNOTRMR-IOSLPCCCSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) 5'-deoxyribonucleosides (CHEMONTID:0004502) 5'-deoxy-5'-thionucleosides (CHEMONTID:0004503) NA (NA) NA (NA) +0432_00120 C5H12O5 1.2 C([C@H](C([C@@H](CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1 HEBKCHPVOIAQTA-QWWZWVQMSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0432_00125 C14H18N2O5 1.4 COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1 IAOZJIPTCAWIRG-QWRGUYRKSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +0432_00126 C18H30O2 1.4 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- DTOSIQBPPRVQHS-PDBXOOCHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Lineolic acids and derivatives (CHEMONTID:0000504) NA (NA) NA (NA) +0432_00127 C10H15N2O8P 1.5 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 GYOZYWVXFNDGLU-XLPZGREQSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0432_00128 C20H28O2 1.5 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ SHGAZHPCJJPHSC-YCNIQYBTSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Retinoids (CHEMONTID:0001606) NA (NA) NA (NA) +0432_00130 C6H12O6 1.6 C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 WQZGKKKJIJFFOK-IVMDWMLBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0432_00131 C9H16N3O14P3 1.6 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 PCDQPRRSZKQHHS-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0432_00134 C4H10N3O5P 1.7 CN(CC(=O)O)C(=NP(=O)(O)O)N InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) DRBBFCLWYRJSJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00135 C10H14N5O7P 1.8 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0432_00137 C10H16N5O13P3 1.8 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ZKHQWZAMYRWXGA-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0432_00138 C27H46O 1.8 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1 PESKGJQREUXSRR-UXIWKSIVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Cholestane steroids (CHEMONTID:0003566) Cholesterols and derivatives (CHEMONTID:0001469) NA (NA) +0432_00139 C9H10N2O5 1.9 C1=CC(=C(C=C1C[C@@H](C(=O)O)N)[N+](=O)[O-])O InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 FBTSQILOGYXGMD-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00140 C21H28O5 1.9 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 MFYSYFVPBJMHGN-ZPOLXVRWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0432_00142 C5H11NO2 2.2 CC(C)[C@@H](C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 KZSNJWFQEVHDMF-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00143 C24H38O4 2.2 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,17-,18+,19+,20-,22+,23+,24-/m1/s1 KNVADAPHVNKTEP-CIGXQKLNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) +0432_00146 C6H14N2O3 2.6 C(C[C@@H](C(=O)O)N)[C@H](CN)O InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1 YSMODUONRAFBET-UHNVWZDZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00147 C5H9NO3S 2.6 CC(=O)N[C@@H](CS)C(=O)O InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1 PWKSKIMOESPYIA-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00149 C6H12O6 2.6 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-GASJEMHNSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0432_00160 C21H30O3 4.4 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 ZESRJSPZRDMNHY-YFWFAHHUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) +0432_00163 C18H34O2 5.1 CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- ZQPPMHVWECSIRJ-KTKRTIGZSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0432_00167 C9H17NO5 5.7 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 GHOKWGTUZJEAQD-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) NA (NA) +0432_00171 C27H46O4S 6.6 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 BHYOQNUELFTYRT-DPAQBDIFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Cholestane steroids (CHEMONTID:0003566) Cholesterols and derivatives (CHEMONTID:0001469) NA (NA) +0432_00175 C6H8O4 7.4 C(/C=C/CC(=O)O)C(=O)O InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+ YHGNXQAFNHCBTK-OWOJBTEDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0432_00180 C24H38O3 8.7 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1 HIAJCGFYHIANNA-QIZZZRFXSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) +0432_00184 C12H14O5 9.8 COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ YTFVRYKNXDADBI-SNAWJCMRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) +0432_00187 C16H18N6O4 10.6 C1=CC=C(C=C1)NC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N InChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)/t9-,11-,12-,15-/m1/s1 SCNILGOVBBRMBK-SDBHATRESA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0432_00188 C5H6O4 11 C/C(=C/C(=O)O)/C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2- HNEGQIOMVPPMNR-IHWYPQMZSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0432_00189 C19H26O3 11.2 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 CQOQDQWUFQDJMK-SSTWWWIQSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA) +0432_00192 C11H15N5O4 12.5 CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 GFYLSDSUCHVORB-IOSLPCCCSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0432_00193 C9H14N4O3 12.9 C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 CQOVPNPJLQNMDC-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Peptidomimetics (CHEMONTID:0001813) Hybrid peptides (CHEMONTID:0002010) NA (NA) NA (NA) +0432_00197 C16H18O9 13.6 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 CWVRJTMFETXNAD-JUHZACGLSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0432_00198 C6H14O6 13.7 C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 FBPFZTCFMRRESA-JGWLITMVSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0432_00199 C10H14N5O7P 13.7 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 LTFMZDNNPPEQNG-KVQBGUIXSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +0432_00200 C21H30O3 14 CC(=O)C1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 BFZHCUBIASXHPK-ODYOLWGQSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA) +0432_00203 C7H11N3O2 14.2 CN1C=C(N=C1)C[C@@H](C(=O)O)N InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 BRMWTNUJHUMWMS-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0432_00204 C18H39NO2 14.2 CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 OTKJDMGTUTTYMP-ZWKOTPCHSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Alkanolamines (CHEMONTID:0002460) 1,2-aminoalcohols (CHEMONTID:0001897) +0432_00206 C12H22O11 15.4 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 GUBGYTABKSRVRQ-QRZGKKJRSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0432_00207 C21H28O2 15.6 CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1 VRRHHTISESGZFN-RKFFNLMFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Oxosteroids (CHEMONTID:0001194) 20-oxosteroids (CHEMONTID:0003058) NA (NA) +0432_00211 C5H12O5 18.3 C([C@H](C([C@H](CO)O)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5? HEBKCHPVOIAQTA-NGQZWQHPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0432_00214 C4H8O3 18.7 C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 WHBMMWSBFZVSSR-GSVOUGTGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0432_00215 C10H14N2O6 19.8 CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 DWRXFEITVBNRMK-JXOAFFINSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) NA (NA) NA (NA) NA (NA) diff --git a/processed_data/0432/0432_validation_qspr_outliers.tsv b/processed_data/0432/0432_validation_qspr_outliers.tsv new file mode 100644 index 000000000..b40ba5aad --- /dev/null +++ b/processed_data/0432/0432_validation_qspr_outliers.tsv @@ -0,0 +1,8 @@ +id error +0432_00114 15.882161355095338 +0432_00199 12.7632489473755 +0432_00209 15.641986871941455 +0432_00211 17.37142247191716 +0432_00213 15.074268542715766 +0432_00214 13.484432338237507 +0432_00215 16.951978207118767 diff --git a/processed_data/studies.tsv b/processed_data/studies.tsv index ca974fce5..c384d7822 100644 --- a/processed_data/studies.tsv +++ b/processed_data/studies.tsv @@ -426,4 +426,6 @@ id name url pmid source method.type comment missing information authors mail 0428 ROASMI_62 10.3390/metabo9050085 Publication - Codesido RP Submitted by Fangyuan Sun flowrate Codesido, S., Randazzo, G.M., Lehmann, F., González-Ruiz, V., García, A., Xenarios, I., Liechti, R., Bridge, A., Boccard, J., Rudaz, S 0429 ROASMI_84 10.1021/acs.analchem.9b05765 Publication - Bonini RP Submitted by Fangyuan Sun Paolo Bonini, Tobias Kind, Hiroshi Tsugawa, Dinesh Kumar Barupal, Oliver Fiehn 0430 ROASMI_5 10.1016/j.foodchem.2012.08.062 Publication - De Paepe RP Submitted by Fangyuan Sun D. De Paepe, K. Servaes, B. Noten, L. Diels, M. De Loose, B. Van Droogenbroeck, S. Voorspoels +0431 ROASMI_08 10.1021/acs.analchem.9b05135 Jian Guo, Tao Huan +0432 ROASMI_65 10.1016/j.jchromb.2017.07.016. Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner draft_45277 ROASMI_66 10.1016/j.jchromb.2017.07.016. mobile phase A was 5 mM ammonium formate in water with an adjusted pH of 3.0 by the addition of formic acid., Submitted by Fangyuan Sun Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner diff --git a/raw_data/0431/0431_gradient.tsv b/raw_data/0431/0431_gradient.tsv new file mode 100644 index 000000000..55ef5d7b4 --- /dev/null +++ b/raw_data/0431/0431_gradient.tsv @@ -0,0 +1,6 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.15 95 5 +8 0.15 75 25 +14 0.15 30 70 +20 0.15 5 95 +23 0.15 5 95 diff --git a/raw_data/0431/0431_info.tsv b/raw_data/0431/0431_info.tsv new file mode 100644 index 000000000..cdff10ab2 --- /dev/null +++ b/raw_data/0431/0431_info.tsv @@ -0,0 +1,2 @@ +id authors name url +0431 Jian Guo, Tao Huan ROASMI_08 10.1021/acs.analchem.9b05135 diff --git a/raw_data/0431/0431_metadata.tsv b/raw_data/0431/0431_metadata.tsv new file mode 100644 index 000000000..36914dc4b --- /dev/null +++ b/raw_data/0431/0431_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.A.heptafluorobutyric eluent.A.heptafluorobutyric.unit 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.B.heptafluorobutyric eluent.B.heptafluorobutyric.unit 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.C.heptafluorobutyric eluent.C.heptafluorobutyric.unit 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 eluent.D.heptafluorobutyric eluent.D.heptafluorobutyric.unit 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.acn.unit eluent.B.h2o.unit eluent.B.acn.unit +0431 Waters ACQUITY UPLC BEH C18 L1 100.0 1.0 1.7 -1.0 0.15 100 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 0 0 100 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.0 5.0 0 0 5.0 95.0 0 0 % % % % diff --git a/raw_data/0431/0431_metadata.yaml b/raw_data/0431/0431_metadata.yaml new file mode 100644 index 000000000..a75b2a5b4 --- /dev/null +++ b/raw_data/0431/0431_metadata.yaml @@ -0,0 +1,29 @@ +column: + name: Waters ACQUITY UPLC BEH C18 + id: 1 + flowrate: 0.15 + usp.code: L1 + length: 100 + particle.size: '1.7' +eluent: + A: + formic: + value: 0.1 + unit: '%' + h2o: + value: 100 + unit: '%' + acn: + value: 0 + unit: '%' + B: + formic: + value: 0.1 + unit: '%' + h2o: + value: 0 + unit: '%' + acn: + value: 100 + unit: '%' +id: '0431' diff --git a/raw_data/0431/0431_rtdata.tsv b/raw_data/0431/0431_rtdata.tsv new file mode 100644 index 000000000..2c54a4bba --- /dev/null +++ b/raw_data/0431/0431_rtdata.tsv @@ -0,0 +1,37 @@ +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 +0431_00001 0.7 988 CC(C)(CO)C(O)C(=O)NCCC(O)=O +0431_00002 0.7 857 CC(C)CC(N)C(O)=O +0431_00003 3.0 124886 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O +0431_00004 0.8 738 NC(CCC(N)=O)C(O)=O +0431_00005 0.5 833 NC(CCCNC(N)=O)C(O)=O +0431_00006 0.6 34756 C[S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 +0431_00007 0.6 182230 CC(=O)N[C@@H](CCC(N)=O)C(O)=O +0431_00008 0.6 70914 CC(=O)N[C@@H](CCC(O)=O)C(O)=O +0431_00009 0.6 107738 CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C +0431_00010 0.6 213144 CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C +0431_00011 0.6 847 CS(=O)CCC(N)C(O)=O +0431_00012 0.6 448580 CSCC[C@H](NC(C)=O)C(O)=O +0431_00013 0.6 439998 N[C@@H](CCCNC(=N)NC(CC(O)=O)C(O)=O)C(O)=O +0431_00014 0.6 106 NC(COP(O)(O)=O)C(O)=O +0431_00015 0.7 288 C[N+](C)(C)CC(O)CC([O-])=O +0431_00016 0.7 1014 C[N+](C)(C)CCOP(O)(O)=O +0431_00017 0.7 445675 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O +0431_00018 0.7 7045767 CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C +0431_00019 0.7 1182 CC(C)C(N)C(O)=O +0431_00020 0.7 169235 CC(C)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C +0431_00021 0.7 602 CC(N)C(O)=O +0431_00022 0.7 1135 Cc1c[nH]c(=O)[nH]c1=O +0431_00023 0.7 5789 Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O +0431_00024 0.7 12243705 Cc1ncccc1C(N)=O +0431_00025 0.7 1088 CNCC(O)=O +0431_00026 0.7 439176 CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 +0431_00027 0.8 936 NC(=O)c1cccnc1 +0431_00028 0.9 161166 N[C@@H](CC(=O)c1ccccc1N)C(O)=O +0431_00029 0.9 779 NC(CCO)C(O)=O +0431_00030 1.2 9700 Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O +0431_00031 1.2 6305 N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O +0431_00032 1.5 736715 C(\C=1N=CNC1)=C/C(=O)O +0431_00033 3.0 1549103 C(=O)(O)/C=C\C=1N=CNC1 +0431_00034 4.0 597 Nc1cc[nH]c(=O)n1 +0431_00035 4.3 515 CC(C(O)=O)C(O)(CC(O)=O)C(O)=O +0431_00036 0.6 305 C[N+](C)(C)CCO diff --git a/raw_data/0431/0431_rtdata.tsv.old b/raw_data/0431/0431_rtdata.tsv.old new file mode 100644 index 000000000..6ce176784 --- /dev/null +++ b/raw_data/0431/0431_rtdata.tsv.old @@ -0,0 +1,37 @@ +rt comment id pubchem.smiles.isomeric pubchem.cid +0.7 draft_45277_00001 CC(C)(CO)C(O)C(=O)NCCC(O)=O 988 +0.7 draft_45277_00002 CC(C)CC(N)C(O)=O 857 +3 draft_45277_00003 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O 124886 +0.8 draft_45277_00004 NC(CCC(N)=O)C(O)=O 738 +0.5 draft_45277_00005 NC(CCCNC(N)=O)C(O)=O 833 +0.6 draft_45277_00006 C[S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 34756 +0.6 draft_45277_00007 CC(=O)N[C@@H](CCC(N)=O)C(O)=O 182230 +0.6 draft_45277_00008 CC(=O)N[C@@H](CCC(O)=O)C(O)=O 70914 +0.6 draft_45277_00009 CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C 107738 +0.6 draft_45277_00010 CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 213144 +0.6 draft_45277_00011 CS(=O)CCC(N)C(O)=O 847 +0.6 draft_45277_00012 CSCC[C@H](NC(C)=O)C(O)=O 448580 +0.6 draft_45277_00013 N[C@@H](CCCNC(=N)NC(CC(O)=O)C(O)=O)C(O)=O 439998 +0.6 draft_45277_00014 NC(COP(O)(O)=O)C(O)=O 106 +0.7 draft_45277_00015 C[N+](C)(C)CC(O)CC([O-])=O 288 +0.7 draft_45277_00016 C[N+](C)(C)CCOP(O)(O)=O 1014 +0.7 draft_45277_00017 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O 445675 +0.7 draft_45277_00018 CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 7045767 +0.7 draft_45277_00019 CC(C)C(N)C(O)=O 1182 +0.7 draft_45277_00020 CC(C)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 169235 +0.7 draft_45277_00021 CC(N)C(O)=O 602 +0.7 draft_45277_00022 Cc1c[nH]c(=O)[nH]c1=O 1135 +0.7 draft_45277_00023 Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 5789 +0.7 draft_45277_00024 Cc1ncccc1C(N)=O 12243705 +0.7 draft_45277_00025 CNCC(O)=O 1088 +0.7 draft_45277_00026 CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 439176 +0.8 draft_45277_00027 NC(=O)c1cccnc1 936 +0.9 draft_45277_00028 N[C@@H](CC(=O)c1ccccc1N)C(O)=O 161166 +0.9 draft_45277_00029 NC(CCO)C(O)=O 779 +1.2 draft_45277_00030 Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O 9700 +1.2 draft_45277_00031 N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O 6305 +1.5 draft_45277_00032 C(\C=1N=CNC1)=C/C(=O)O 736715 +3 draft_45277_00033 C(=O)(O)/C=C\C=1N=CNC1 1549103 +4 draft_45277_00034 Nc1cc[nH]c(=O)n1 597 +4.3 draft_45277_00035 CC(C(O)=O)C(O)(CC(O)=O)C(O)=O 515 +0.6 draft_45277_00036 C[N+](C)(C)CCO 305 diff --git a/raw_data/0432/0432_gradient.tsv b/raw_data/0432/0432_gradient.tsv new file mode 100644 index 000000000..5cd2c47f3 --- /dev/null +++ b/raw_data/0432/0432_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.3 95 5 +1 0.3 95 5 +20 0.3 5 95 +25 0.3 5 95 diff --git a/raw_data/0432/0432_info.tsv b/raw_data/0432/0432_info.tsv new file mode 100644 index 000000000..a0b5e373e --- /dev/null +++ b/raw_data/0432/0432_info.tsv @@ -0,0 +1,2 @@ +id authors name url +0432 Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner ROASMI_65 10.1016/j.jchromb.2017.07.016. diff --git a/raw_data/0432/0432_metadata.tsv b/raw_data/0432/0432_metadata.tsv new file mode 100644 index 000000000..c4d335737 --- /dev/null +++ b/raw_data/0432/0432_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.A.heptafluorobutyric eluent.A.heptafluorobutyric.unit 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.B.heptafluorobutyric eluent.B.heptafluorobutyric.unit 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.C.heptafluorobutyric eluent.C.heptafluorobutyric.unit 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 eluent.D.heptafluorobutyric eluent.D.heptafluorobutyric.unit 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 +0432 Merck Supelco Ascentis Express C18 L1 100.0 1.0 1.7 40.0 0.3 100 0 0 0 0 0 0 0 0 0.0 0 0 0 5 mM 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 mM 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 5.0 95.0 0 0 % % % % diff --git a/raw_data/0432/0432_metadata.yaml b/raw_data/0432/0432_metadata.yaml new file mode 100644 index 000000000..8ee7be56d --- /dev/null +++ b/raw_data/0432/0432_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Merck Supelco Ascentis Express C18 + id: 1 + temperature: 40 + flowrate: 0.3 + usp.code: L1 + length: 100 + particle.size: '1.7' +eluent: + A: + h2o: + value: 100 + unit: '%' + meoh: + value: 0 + unit: '%' + nh4ac: + value: 5 + unit: mM + B: + h2o: + value: 0 + unit: '%' + meoh: + value: 100 + unit: '%' + nh4ac: + value: 0 + unit: mM +id: '0432' diff --git a/raw_data/0432/0432_rtdata.tsv b/raw_data/0432/0432_rtdata.tsv new file mode 100644 index 000000000..c69775c42 --- /dev/null +++ b/raw_data/0432/0432_rtdata.tsv @@ -0,0 +1,217 @@ +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 +0432_00001 0.6 8113 C(CO)NCCO +0432_00002 0.6 107812 C(CS(=O)O)N +0432_00003 0.6 145815 C(CC(=O)N)[C@H](C(=O)O)N +0432_00004 0.6 546 C(C(=O)O)P(=O)(O)O +0432_00005 0.6 119 C(CC(=O)O)CN +0432_00006 0.6 1052 CC1=NC=C(C(=C1O)CN)CO +0432_00007 0.6 128869 C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O +0432_00008 0.6 847 CS(=O)CCC(C(=O)O)N +0432_00009 0.6 7045767 CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C +0432_00010 0.6 193411 CC(C)C(CC(=O)O)N +0432_00011 0.6 780 C1=CC(=C(C=C1O)CC(=O)O)O +0432_00012 0.6 10349 CC(CC(=O)O)C(=O)O +0432_00013 0.6 546304 CC(C)CC(=O)NCC(=O)O +0432_00014 0.6 903 CC(=O)NCCC1=CNC2=C1C=C(C=C2)O +0432_00015 0.6 4171 CC(C)NCC(COC1=CC=C(C=C1)CCOC)O +0432_00016 0.6 74839 CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O +0432_00017 0.6 736186 COC1=C(C=C(C=C1)/C=C/C(=O)O)O +0432_00018 0.6 802 C1=CC=C2C(=C1)C(=CN2)CC(=O)O +0432_00019 0.6 5375048 C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)O +0432_00020 0.6 3100 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 +0432_00021 0.6 5280863 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +0432_00022 0.6 10140 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +0432_00023 0.6 3672 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O +0432_00024 0.6 72422 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10.3390/metabo9050085 Publication - Codesido RP Submitted by Fangyuan Sun flowrate Codesido, S., Randazzo, G.M., Lehmann, F., González-Ruiz, V., García, A., Xenarios, I., Liechti, R., Bridge, A., Boccard, J., Rudaz, S 0429 ROASMI_84 10.1021/acs.analchem.9b05765 Publication - Bonini RP Submitted by Fangyuan Sun Paolo Bonini, Tobias Kind, Hiroshi Tsugawa, Dinesh Kumar Barupal, Oliver Fiehn 0430 ROASMI_5 10.1016/j.foodchem.2012.08.062 Publication - De Paepe RP Submitted by Fangyuan Sun D. De Paepe, K. Servaes, B. Noten, L. Diels, M. De Loose, B. Van Droogenbroeck, S. Voorspoels +0431 ROASMI_08 10.1021/acs.analchem.9b05135 Jian Guo, Tao Huan +0432 ROASMI_65 10.1016/j.jchromb.2017.07.016. Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner draft_45277 ROASMI_66 10.1016/j.jchromb.2017.07.016. mobile phase A was 5 mM ammonium formate in water with an adjusted pH of 3.0 by the addition of formic acid., Submitted by Fangyuan Sun Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner