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/0433/0433_descriptors_canonical_success.tsv b/processed_data/0433/0433_descriptors_canonical_success.tsv new file mode 100644 index 000000000..c8613133e --- /dev/null +++ b/processed_data/0433/0433_descriptors_canonical_success.tsv @@ -0,0 +1,212 @@ +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 +0433_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 +0433_00002 11.9935980164575 14.00950897769699 -0.36339908439106294 0.07306421892059435 4.835589675100741 7.7395060240610345 0.4 -0.748 111.14525588948014 0 2 1.6799999999999997 5 6 8 1 17 0 0 -1.8250000000000002 3.330625000000001 33.538700000000006 0 1 1 1 1 0 0 1 0 0 0 0 0.4538185094936909 34 67 5 15.590105466466637 1.9487631833083296 8.354002920711498 0 8.354002920711498 4 50.41 0.6666666666666666 0.4 0 0 0 0 2.6207413942088964 2.8284271247461903 0 0 0 0 0 0 0 0 0.447213595499958 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 0 2 0 0 2 0 0 0 0 1 0 0 0 1 0 0 0 1 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 6.125 3.111111111111111 1.8 0.4 233.03 0.625 64 5.81999095630891 3.931851652578137 2.9391575887554255 2.171668296450265 1.7072863961405216 0.696923425058676 0.348461712529338 0.14433756729740646 4.593477965441931 2.6055497297410843 1.6155211979653412 0.9685282768352061 0.5769077953207494 0.20118175480452777 0.0774182735830915 0.02151657414559676 0.4330127018922194 0.6546479303772353 0.348461712529338 0.17673789520634603 0.19466513605593794 0.07995796065372915 0.20412414523193154 0 0 0 0.10206207261596577 0 0 0 0 0 0.14433756729740646 0.10206207261596577 0.07216878364870323 0 0 0.037267799624996496 0.026352313834736494 0.018633899812498248 0 0 1 1 0 1 1 0 0 330.25046460644546 344.76215354492206 389.0016681289064 205.42616590625008 137.98918064843758 9.079940903829442 8.830909665902226 10.024708033998262 5.498545799541335 4.692344167637371 0.15165198137508767 -0.09468235259695267 0.0283356661901472 -0.015881680117830636 -0.0015729383387788932 2 3 11.158863000000002 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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 +0433_00003 11.993426765655713 15.99893485582342 -0.3477059016342471 0.27661354784745956 3.8920929444850474 9.20211887872096 0.7 -4.134 261.27536754952496 0 10 1.6800000000000002 3 12 17 2 37 0 0 -1.6736000000000004 2.8009369600000014 61.2917 2 0 0 0 0 0 0 0 0 0 0 0 0.5964022761592768 76 696 21 33.98233098749502 1.8879072770830565 19.972460470621108 12.08065316759544 7.891807303025672 5.08746284125034 155.74 0.8333333333333334 0.45454545454545453 0 0 0 0 3.711512668113607 6.8712439338036715 0 3.879176139868348 0 0 1.9905358527674863 0 0 0.1111111111111111 0.47140452079103173 0 0 0 0 0 0 0 0 0 0 0 0 5 0 0 0 2 0 0 3 0 0 0 0 2 0 0 1 0 0 0 0 0 0 0 0 0 2 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18 9.868480725623582 8.70748299319728 0.7 990.08 0 278 14.129392033067417 8.379116515310285 7.319697646317305 4.610405908809491 3.0656038149236915 2.082522020714524 1.109303185163891 0.635316958770404 9.964107045082747 5.587243030298389 3.888224674284245 2.292812643633282 1.309765829493973 0.7359586677192138 0.39152304282226846 0.187643783383658 2.33141967068285 2.5098658180696294 3.3577433976271616 0.5870696472077167 0.5660296049792464 0.5594519303195075 1.379652811254895 0 0.3333333333333333 0 0.39609311801886593 0 0.04269016102873266 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 1 6 0 0 811.081487757295 861.0589530853911 1016.307417774725 1006.8811719282703 938.3975110683866 22.95228608153417 19.3251876183846 25.759951152894004 25.677644687993492 25.760478721048088 0.6553533869802592 -0.2547251717387856 -0.04149905880689866 0.08582342565799413 -0.2957873697847396 5 8 22.984933 37.579066999999995 +0433_00004 11.996355098585136 15.998704604668937 -0.4162613633932541 0.27588887784444877 3.986680224351112 7.840516538048169 0.8333333333333334 -3.979 162.18720713106927 0 5 1.57 2 8 10 2 25 0 0 -1.6466999999999996 2.7116208899999985 39.24530000000001 1 0 0 0 0 0 0 0 0 0 0 0 0.675938932455876 44 180 11 20.31555960567217 1.8468690550611064 12.03030359964436 7.180858142929474 4.849445456714883 4.321928094887363 109.57 0.75 0.42857142857142855 0 0 0 0 1.6509636244473134 4.532385238201483 0 1.3103706971044482 0 0 0.7211247851537042 0 0 0.16666666666666669 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 2 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 0 11 5.625 5.289256198347108 0.8333333333333334 466.05 0 109 8.85337115112852 5.074586062669974 4.312071095225033 2.9498023602712653 1.0848669869612937 0.7590854434009726 0.5144253651595647 0.13608276348795434 6.233396901781925 3.44093146251267 2.4116067761330453 1.4001678199866958 0.6132715253794491 0.34659776700000844 0.15559415814180005 0.029103404375143502 1.6999060610132921 0.9182003202946271 0.9233518700098874 0.4176700062003015 0.25116258210313636 0.21433510094840597 0.857710728323662 0 0.23570226039551587 0 0.2996552027408115 0 0.02151657414559676 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 4 0 0 426.89534240240494 434.2507286876222 478.0567969516603 406.4711762398684 277.1340504736329 14.0433677091758 11.328639797758585 14.601382743612541 13.989024588958433 8.328639797758585 0.3568506130762764 -0.11329816192355538 -0.11226617549031954 0.09614793267297934 -1.7984197582328332e-4 4 5 14.942898 24.501102 +0433_00005 11.99355071714448 15.99491766470146 -0.3941639017056554 0.07332952455364937 4.264230406920296 8.11270367417771 0.5 -1.42 141.17127822148913 0 3 1.6800000000000002 5 7 10 1 21 0 0 -2.3357 5.45549449 39.501200000000004 0 1 1 1 1 0 0 1 0 0 0 0 0.500672576563707 44 128 8 19.419068796292947 1.9419068796292946 10.81247484232808 2.4020691914518526 8.410405650876225 4.321928094887363 70.64 1 0.5 0 0 0 0 2.144261316715227 4.687307279772606 0 0.4999999999999999 0 0 0 0 0 0 0.447213595499958 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 0 2 0 0 2 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8.1 4 2.6508875739644973 0.5 351.04 0.5 95 7.397341225498536 4.82569850269549 3.8996047205425297 2.907370556845781 1.981767491872877 1.0088619993562966 0.5690355937288492 0.3190355937288492 5.6180418301315145 3.163359119555119 2.22362404982336 1.271463742761808 0.7433361512832543 0.3224128214562713 0.13866279611918142 0.057040621188581525 0.8618680660540504 1.0764062751078378 0.9714045207910317 0.3213636092398481 0.34216429247372177 0.236389032869115 0.49279927982674443 0 0 0 0.2687287392826324 0 0 0 0 0 0.14433756729740646 0.10206207261596577 0.05892556509887897 0 0 0.037267799624996496 0.026352313834736494 0.015214515486254614 0 0 1 1 0 1 2 0 0 440.5467775163576 471.11871748999033 555.4729937246096 354.1508623579103 287.2918104560548 11.854409939370388 11.16300164303479 13.522981944311272 9.384099373740517 8.190618077950381 0.2440163431658944 -0.11325571365152577 -0.013045979795125947 0.009408405421209836 -0.02314985210269473 3 4 13.345277 21.996723 +0433_00006 11.993598015872587 15.995919195581742 -0.36416527386523423 0.27588040219865884 3.9497126897496733 7.692632600812114 0.8 -3.307 132.1611847990603 0 4 1.5699999999999998 2 7 8 2 21 0 0 -1.1359999999999992 1.2904959999999983 33.2828 1 0 0 0 0 0 0 0 0 0 0 0 0.6763576554244386 34 102 8 16.4914405926025 1.8323822880669445 9.580527914853487 4.731253354967104 4.849274559886383 4 89.33999999999999 1 0.5 0 0 0 0 2.381101577952299 2.6207413942088964 0 1 0 0 0.4999999999999999 0 0 0.19999999999999996 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 1 0 0 1 0 0 0 0 2 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 9 4.839506172839506 4.5 0.8 328.04 0 74 7.276020881938894 4.180739212552622 3.363529345237092 2.151090524544383 0.8594327539949543 0.5576775358252053 0.23570226039551587 0 5.208833037092341 2.866235991837783 1.8756344000658798 1.0364499316727673 0.4612396205471509 0.21427715996828664 0.050408575050970905 0 1.2071067811865477 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0.42857142857142855 0 0 0 0 3.965406456500188 2.9557379384290847 0 1 0 0 0.4999999999999999 0 0 0.16666666666666669 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 1 0 0 1 0 0 0 0 2 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 10 5.76 5.530864197530864 0.8333333333333334 439.04 0 98 7.983127663125442 4.680739212552622 3.7170827358303655 2.4010905245443834 1.0496461760604292 0.6077107283236621 0.39433756729740643 0.16666666666666666 5.915939818278889 3.3662359918377835 2.2291877906591533 1.2864499316727676 0.6320636249442059 0.32614566344080037 0.1515168328669701 0.03564424524849254 1.2071067811865477 0.6178511301977578 0.6035533905932738 0.2518473140327808 0.15656636943060054 0.1259236570163904 0.5690355937288492 0 0.23570226039551587 0 0.17055575786723093 0 0.02151657414559676 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 4 0 0 385.12173988116473 380.67582683264186 393.5297354575197 331.67966020068377 227.1461036396486 12.268898673634853 9.996547820626018 11.937198789347411 11.103471014759252 6.99654782062602 0.26948219431412296 -0.10127555890445016 -0.06937535413120065 0.04507475762191049 0.01838760665881664 3 4 14.942898 23.699102 +0433_00011 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 0.35355339059327373 0 0 2.408291244717639 0.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 2 2 0 0 626.6361533312992 664.8970067094731 838.3670417031254 660.3374613164063 712.9534289082031 17.457856443440264 15.325187618384609 21.707671867057723 15.04801143877732 21.205945777370733 0.6655806721700229 -0.3583962301987143 0.03718230223194177 -0.02902542245032569 -0.06348395576394913 0 4 26.014518999999996 31.483481000000005 +0433_00012 11.993656827642704 15.995917686361045 -0.3470377899219517 0.27586534540434116 3.8370574042017793 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20,81,94,116,134,169,170,272,385,393,405,456,487,508,550,585,619,626,725,727,897,898,922,968,1000 +0433_00077 29,122,127,134,151,153,167,192,207,211,227,297,390,474,487,515,516,527,550,586,626,640,647,676,696,781,787,792,802,814,940,948,968,998 +0433_00078 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 +0433_00079 20,52,94,107,141,153,207,236,254,406,454,465,481,508,544,626,727,802,868,948,994 +0433_00080 20,26,94,110,134,141,142,153,207,241,333,480,481,508,511,626,727,802,948,968 +0433_00081 20,52,94,107,141,153,207,236,254,406,454,465,481,508,544,626,727,802,868,948,994 +0433_00082 19,56,65,89,134,139,146,153,172,192,252,269,311,313,319,326,330,338,374,379,388,405,422,436,443,459,461,464,467,481,486,492,508,524,525,539,558,564,566,580,609,625,626,629,678,690,727,728,755,783,791,805,807,816,887,919,959,960,968,974,975,1009 +0433_00083 49,77,134,153,178,181,270,281,356,481,550,620,626,640,676,733,749,786,817,913,947,968,970 +0433_00084 20,39,49,94,107,118,141,153,207,297,481,508,527,626,635,727,802,852,948,949 +0433_00085 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 +0433_00086 15,134,201,204,226,233,237,245,508,577,662,1022 +0433_00087 32,57,96,102,134,153,199,220,221,234,264,266,278,328,347,349,387,393,405,469,499,508,537,580,588,614,626,640,659,692,708,719,725,734,763,793,824,850,948,954,968,1000 +0433_00088 85,134,268,317,366,385,393,405,408,422,479,486,511,580,581,662,691,741,772,787,796,797,905,968,994 +0433_00089 15,89,122,134,139,153,155,167,169,199,236,245,277,311,326,330,434,452,461,506,508,524,569,582,612,626,632,657,662,766,782,791,805,806,836,850,920,930,936,952,964,968,974,1019 +0433_00090 20,62,94,107,118,141,153,207,231,250,335,441,481,494,508,626,635,679,727,778,826,948,994,1017 +0433_00091 20,94,107,153,167,186,207,226,289,387,479,508,516,602,626,673,727,739,762,797,948,960,1006 +0433_00092 6,20,94,108,134,146,194,245,289,420,436,443,452,456,479,498,508,523,626,662,727,731,766,799,896,968 +0433_00093 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 +0433_00094 67,77,89,132,134,137,139,153,163,168,199,207,244,245,311,317,319,326,327,330,369,374,405,422,436,461,479,486,508,524,544,582,614,626,631,638,662,680,699,704,719,720,783,787,791,797,831,836,866,919,936,963,968,974 +0433_00095 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 +0433_00096 29,50,77,134,142,153,293,354,356,372,383,465,479,481,515,522,541,550,615,626,640,654,662,676,762,778,786,797,812,813,833,849,893,896,913,940,947,968,974 +0433_00097 15,73,81,89,115,116,126,134,149,245,272,332,351,380,385,391,393,405,419,454,482,487,508,524,550,585,683,686,706,725,743,772,898,905,948,968,1022 +0433_00098 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 +0433_00099 15,67,77,89,122,132,134,137,139,153,168,199,245,311,317,319,326,330,386,405,422,436,461,479,486,508,524,530,544,582,614,626,631,632,662,671,699,704,722,782,783,787,791,836,846,850,866,920,930,936,964,968,974,1019 +0433_00100 20,36,51,52,75,94,96,107,118,134,141,153,207,278,283,298,315,335,353,481,487,508,533,550,626,635,640,675,696,719,727,945,968,989 +0433_00101 15,64,67,89,120,122,129,132,134,139,153,163,168,199,245,309,311,319,326,330,337,386,405,422,461,481,486,506,508,524,530,582,609,615,626,631,632,662,669,671,782,783,791,792,823,836,850,860,868,887,889,920,930,936,964,968,974,1019 +0433_00102 4,15,19,32,56,65,89,124,134,139,146,163,172,192,238,252,269,288,319,326,369,383,405,422,436,453,461,464,481,486,508,524,525,539,540,558,566,580,598,625,626,629,678,690,701,711,719,728,755,783,815,816,887,905,908,919,936,952,959,960,968,974,975,979,1009 +0433_00103 19,44,56,65,89,124,134,139,153,163,172,192,199,207,311,319,326,327,330,369,374,405,422,436,461,464,481,486,524,525,558,566,580,625,626,629,638,678,680,690,719,728,755,783,791,887,919,936,959,960,968,974,975 +0433_00104 89,96,103,132,134,135,139,153,163,164,184,199,207,223,245,307,311,319,326,327,330,337,368,369,374,405,422,461,506,508,524,582,585,592,626,631,638,662,680,696,698,719,727,783,791,867,919,936,943,968,974,981,990,1007 +0433_00105 15,67,89,103,122,132,134,137,139,143,149,153,199,306,307,309,311,316,319,326,330,386,394,405,409,422,461,524,530,550,578,586,618,626,631,632,652,657,671,698,722,773,782,783,791,836,850,865,920,930,934,936,964,968,974,1019 +0433_00106 15,60,134,201,204,226,233,237,245,295,404,508,523,662,665,933,983,1022 +0433_00107 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 +0433_00108 15,34,41,61,88,134,151,188,204,212,245,274,298,335,374,506,508,524,585,598,603,662,686,696,757,779,806,923,948,984 +0433_00109 88,102,138,153,217,256,347,411,504,505,763,820,877,883,948,954,994 +0433_00110 134,245,264,266,416,452,464,491,508,524,528,576,585,623,638,657,686,769,877,948,955,968,986,987 +0433_00111 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 +0433_00112 20,21,94,118,130,153,249,257,358,466,480,508,530,548,626,677,727,752,762,774,900,948 +0433_00113 34,96,134,141,145,151,167,194,207,217,363,390,421,481,487,550,601,626,647,753,802,857,948,968 +0433_00114 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 +0433_00115 20,56,94,107,153,188,207,231,250,278,363,387,480,508,516,523,602,626,673,709,723,727,811,850,881,915,948,992,995,996,1015 +0433_00116 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 +0433_00117 3,20,27,69,134,146,153,191,197,236,249,259,274,341,363,369,400,405,424,428,430,454,469,481,485,488,508,530,570,593,608,614,615,619,651,756,773,780,799,808,812,840,874,883,898,899,915,943,968,983,985,1017 +0433_00118 12,20,94,126,153,185,257,343,347,361,480,505,508,539,544,626,640,663,727,893,948,994 +0433_00119 20,69,101,102,103,114,134,138,144,153,158,207,249,263,270,353,360,363,372,373,384,404,453,461,465,476,497,508,514,516,552,570,581,593,629,657,662,670,685,706,713,746,748,809,837,847,850,881,915,948,968,983,984,989,998,1012 +0433_00120 20,45,51,53,134,153,181,206,207,227,235,260,265,270,278,281,288,292,341,347,390,392,429,440,446,481,508,516,522,550,589,626,649,702,727,728,779,790,800,802,812,820,874,943,948,968,1019 +0433_00121 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 +0433_00122 15,20,79,80,89,93,94,107,118,121,123,134,137,141,153,159,172,185,207,225,231,245,250,264,270,301,360,366,374,381,392,422,441,479,480,481,493,497,508,516,528,530,547,553,562,626,635,643,647,660,662,679,709,722,727,734,743,773,778,789,887,891,913,952,981,1003,1008,1023 +0433_00123 20,49,94,128,153,179,207,270,349,366,439,480,501,508,511,516,523,598,626,727,802,871,885,900,927,948 +0433_00124 20,62,93,94,96,107,134,141,145,153,207,210,230,251,270,310,352,421,427,459,480,481,487,498,508,511,516,550,558,588,602,626,635,667,673,727,732,739,840,842,917,952,968,989 +0433_00125 77,96,134,142,153,272,356,372,383,389,458,465,479,481,487,503,522,550,603,654,662,714,762,778,786,797,812,813,893,896,913,940,968 +0433_00126 3,15,89,134,138,167,237,245,260,309,405,417,461,508,534,545,688,722,763,772,775,948,1022 +0433_00127 15,20,35,58,89,94,179,364,454,456,508,600,626,677,727,742,772,818,863,934,936 +0433_00128 20,96,123,134,145,298,341,421,432,449,481,487,508,550,727,773,897,898,968 +0433_00129 20,31,68,94,96,134,211,237,366,456,487,508,550,626,727,847,928,968 +0433_00130 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 +0433_00131 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 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3,15,89,134,153,191,244,245,338,347,452,457,461,508,534,634,679,772,948,994,1022 +0433_00138 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0433_00139 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 +0433_00140 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 +0433_00141 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 +0433_00142 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 +0433_00143 15,96,134,144,145,153,176,214,280,347,392,405,421,430,480,487,521,523,547,550,580,585,605,611,655,670,678,718,741,778,784,802,813,844,847,892,924,948,968,977,983,1001,1006 +0433_00144 94,96,134,145,182,207,213,231,249,251,278,286,289,308,314,335,395,396,405,421,481,487,496,514,522,525,529,550,613,623,652,678,713,714,750,887,906,968,981,987,999 +0433_00145 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 +0433_00146 105,119,131,134,153,166,184,207,211,220,221,240,245,253,262,310,326,367,390,394,399,400,403,405,411,423,467,489,495,506,508,515,524,525,532,538,576,582,585,596,607,615,616,626,647,658,662,668,697,704,710,746,841,874,892,919,928,934,948,968,1006,1018,1024 +0433_00147 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 +0433_00148 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 +0433_00149 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 +0433_00150 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 +0433_00151 20,94,153,391,480,497,508,530,556,626,727,752,778,803,918,976 +0433_00152 20,104,107,134,153,155,199,257,260,270,272,330,333,347,360,372,383,421,425,479,505,508,515,516,522,541,549,550,591,595,633,654,662,704,727,762,778,786,797,812,813,833,843,896,940,948,960,968 +0433_00153 64,65,96,134,141,153,173,207,272,326,365,372,383,389,407,479,481,487,503,550,576,603,626,653,654,662,701,714,747,762,778,786,797,812,867,893,896,968,989 +0433_00154 42,134,163,173,177,188,245,328,353,361,461,505,508,515,563,575,577,626,638,640,651,654,656,683,747,748,752,769,774,858,968 +0433_00155 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 +0433_00156 4,15,35,44,73,89,110,128,129,134,153,170,192,197,200,206,210,215,220,226,245,260,264,282,299,303,311,316,320,334,336,347,353,362,369,392,399,405,423,435,444,461,473,486,504,508,512,515,534,540,547,549,550,555,562,575,579,618,624,626,628,636,640,656,657,660,661,683,701,705,709,719,724,727,734,778,785,787,791,793,796,816,863,882,904,936,948,962,968,974,994,1023 +0433_00157 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 +0433_00158 15,51,53,63,67,80,96,117,134,153,155,181,206,207,227,229,235,265,292,346,347,390,392,408,487,516,550,577,580,616,626,649,657,705,725,739,764,779,781,790,800,802,813,897,928,935,947,948,968,1019 +0433_00159 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 +0433_00160 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0433_00161 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 +0433_00162 1,11,14,15,24,26,40,60,85,89,94,104,118,134,166,167,168,175,195,220,222,235,237,260,261,292,312,316,337,347,421,445,473,492,496,501,505,515,524,540,549,550,589,596,618,666,686,687,751,763,772,778,792,812,883,903,948,968 +0433_00163 96,134,159,251,272,298,319,383,389,479,487,503,536,550,626,640,647,654,662,714,762,786,797,896,897,968 +0433_00164 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 +0433_00165 15,29,33,83,114,126,134,204,245,256,272,290,335,364,461,499,508,515,532,548,550,620,626,640,654,663,676,694,717,733,756,759,782,801,827,917,925,927,936,947,950,968,1006 +0433_00166 14,34,48,63,116,129,134,153,186,220,260,267,286,299,330,339,347,350,356,367,393,405,421,437,451,458,464,505,506,508,515,542,549,550,560,580,585,596,615,650,662,664,669,681,710,724,744,778,787,797,805,812,819,848,889,924,928,929,939,947,948,968 +0433_00167 20,94,134,141,177,188,213,260,261,304,347,469,505,508,510,549,550,551,626,666,712,720,727,741,778,812,825,850,948,968,980,1013 +0433_00168 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 +0433_00169 2,4,74,112,123,134,144,151,153,182,207,214,228,255,268,270,281,288,306,307,320,327,335,347,377,378,420,430,482,515,522,549,550,568,572,647,670,700,705,706,707,709,711,738,778,786,802,835,844,863,871,884,909,916,941,948,968,990,999 +0433_00170 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 +0433_00171 15,16,17,33,83,89,114,134,245,256,290,335,353,364,394,435,461,499,508,515,523,529,550,560,620,626,640,661,663,676,683,717,733,750,759,801,826,827,874,918,925,936,947,950,968 +0433_00172 1,15,67,96,103,134,144,153,219,254,262,309,310,354,482,487,498,507,513,524,550,612,655,658,670,734,748,778,797,844,847,923,928,948,962,968,969,1006,1022 +0433_00173 5,15,19,20,21,25,26,89,107,117,134,148,153,165,214,222,245,255,267,269,285,288,308,311,315,326,343,351,357,361,399,401,408,450,490,492,499,503,508,513,517,558,566,580,603,614,626,647,656,727,742,744,772,819,836,840,855,898,900,926,936,948,968,996,1014,1022 +0433_00174 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 +0433_00175 20,94,96,107,132,134,145,153,167,207,248,254,419,421,455,487,508,512,550,601,626,628,647,727,887,948,968,994,1000 +0433_00176 15,20,44,56,58,89,115,134,138,160,220,245,274,302,307,364,454,473,508,512,540,649,660,666,762,871,934,948,968,971,1008 +0433_00177 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0433_00178 5,7,14,15,20,21,25,26,45,49,88,89,117,134,148,153,165,214,222,236,245,255,285,288,300,308,315,326,351,357,363,399,408,490,492,499,508,513,547,566,603,614,626,647,656,671,727,742,772,782,816,825,855,898,926,930,948,949,968,1014,1022,1024 +0433_00179 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 +0433_00180 20,22,75,94,107,115,123,126,134,207,260,263,347,349,350,378,421,505,508,515,517,549,550,577,606,626,647,651,708,727,735,778,802,812,820,822,849,948,962,968,1001 +0433_00181 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 +0433_00182 1,14,15,20,26,29,51,68,89,101,134,140,158,161,209,216,222,240,251,267,276,288,315,325,336,350,448,453,467,492,493,499,515,522,550,566,567,577,601,626,640,656,676,716,733,769,772,830,850,855,879,908,909,947,948,968,984,1008,1009,1011,1014,1022 +0433_00183 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 +0433_00184 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0433_00185 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 +0433_00186 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 +0433_00187 13,15,25,26,44,53,75,89,104,115,134,144,184,214,222,245,269,274,280,288,292,351,400,458,473,492,499,508,540,547,566,586,626,666,690,696,703,723,757,772,782,783,793,799,818,822,874,936,948,951,968,976,1022 +0433_00188 7,14,15,20,21,25,26,45,49,88,89,117,134,148,158,214,222,236,245,255,285,288,300,308,315,326,351,357,363,399,475,492,499,508,513,547,566,567,568,603,626,647,656,671,727,742,762,772,776,782,816,825,855,898,948,949,968,982,1014,1022 +0433_00189 15,26,67,75,89,93,104,134,159,201,214,222,245,254,285,288,292,399,400,414,416,440,453,485,492,499,508,540,566,586,609,639,666,676,679,697,698,703,746,757,765,772,780,782,783,851,948,949,951,963,1022 +0433_00190 15,20,26,44,45,58,60,77,80,89,92,99,136,146,153,159,161,173,175,207,222,229,231,236,243,244,270,276,285,314,318,332,343,360,366,371,382,401,453,479,480,492,499,508,516,530,605,609,618,621,626,655,670,686,690,726,727,746,758,762,769,772,795,802,806,808,818,836,883,922,933,936,941,948,957,964,970,971,983,1009 +0433_00191 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0433_00192 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 +0433_00193 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 +0433_00194 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 +0433_00195 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 +0433_00196 14,15,17,25,26,38,39,53,89,101,117,121,134,140,161,209,214,216,222,240,255,258,267,282,288,315,354,373,405,448,461,492,499,513,562,566,577,601,610,622,626,656,671,732,742,770,772,782,801,816,825,855,862,909,921,934,939,944,948,949,968,969,973,984,1009,1014,1022 +0433_00197 15,20,26,44,45,60,80,89,92,99,146,153,159,161,207,222,229,231,236,243,244,270,285,314,343,360,366,371,379,401,414,417,453,479,489,492,499,508,516,530,566,605,609,613,618,621,623,626,655,659,670,674,686,690,726,727,758,762,769,772,793,795,802,806,808,818,851,873,883,936,948,949,952,964,970,971,983,1009,1022 +0433_00198 15,20,26,60,89,94,124,134,153,182,207,222,231,244,245,261,285,288,302,330,338,343,401,453,458,470,480,492,494,499,508,530,533,536,540,586,605,609,618,626,644,655,670,677,678,688,690,726,727,752,762,772,795,802,806,814,818,894,907,921,936,944,948,961,964,983 +0433_00199 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 +0433_00200 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 +0433_00201 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 +0433_00202 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 +0433_00203 15,20,21,26,58,60,89,94,95,153,207,216,222,231,237,244,261,285,288,330,332,343,382,388,401,453,470,480,492,494,497,499,508,530,586,605,609,618,626,633,655,670,677,688,690,691,726,727,746,752,758,762,772,795,802,806,818,836,933,936,948,961,964,983 +0433_00204 3,14,15,20,26,35,60,89,94,134,135,167,169,179,184,185,193,214,222,238,244,245,285,287,289,321,384,422,423,499,508,513,526,540,556,570,609,626,636,640,654,656,689,696,698,710,711,727,733,769,772,786,790,791,805,819,838,852,855,885,916,920,922,934,936,948,965,968,978,998,1009,1014 +0433_00205 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 +0433_00206 14,15,26,27,35,60,80,89,101,134,135,139,153,157,163,174,176,179,187,193,214,222,260,274,282,285,289,299,321,326,333,377,384,394,457,473,482,488,495,499,518,536,540,572,595,611,616,626,636,654,656,746,747,763,769,772,775,780,786,791,818,843,852,916,920,936,948,951,968,1009,1014 +0433_00207 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 +0433_00208 15,16,20,25,26,36,52,62,92,94,109,134,136,141,148,163,171,211,220,222,237,278,304,345,353,451,484,499,508,514,515,526,531,539,551,576,603,627,645,652,717,762,772,801,803,850,948,951,1022 +0433_00209 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 +0433_00210 13,15,18,25,26,49,60,79,89,101,119,124,134,151,153,169,182,184,188,193,207,214,219,222,231,245,258,285,288,327,340,343,351,400,470,492,494,499,508,513,515,540,547,575,586,618,626,690,696,726,727,729,752,772,778,793,795,802,806,814,818,823,874,883,904,936,944,948,961,968,992 +0433_00211 7,13,15,21,25,26,49,60,88,89,99,117,134,148,153,207,214,219,222,231,236,245,255,285,288,308,315,327,331,343,351,357,399,470,492,494,499,508,513,515,547,566,567,586,603,618,698,726,727,742,772,778,782,795,802,806,816,877,883,884,898,904,944,948,949,961,968,992,1022 diff --git a/processed_data/0433/0433_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0433/0433_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..ddc28da47 --- /dev/null +++ b/processed_data/0433/0433_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,115 @@ +id bits.on +0433_00003 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 +0433_00004 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 +0433_00005 88,117,134,141,153,195,207,326,365,387,395,405,423,479,481,557,576,625,626,662,787,819,866,867,960,968,989 +0433_00006 20,77,94,107,141,153,207,217,231,235,436,481,508,545,626,688,727,771,776,778,789,877,913 +0433_00007 20,77,94,107,141,153,207,217,225,231,409,424,436,458,481,508,545,626,727,771,776,778,789,913,929 +0433_00011 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 +0433_00012 20,94,107,141,153,207,254,481,508,560,626,671,727,776,789,948,994 +0433_00013 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 +0433_00014 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 +0433_00016 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 +0433_00020 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 +0433_00021 20,94,107,141,207,228,241,365,481,508,626,727,802,828,948,963 +0433_00023 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 +0433_00024 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 +0433_00026 15,153,207,268,300,323,326,390,533,538,562,576,580,626,638,701,775,918,944 +0433_00027 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 +0433_00028 20,94,107,141,153,207,326,455,481,508,576,626,727,776,789,963 +0433_00029 15,20,32,79,89,94,199,233,237,411,438,508,626,662,677,727,772,924 +0433_00031 20,45,92,94,107,141,146,153,207,217,223,231,236,240,255,481,485,508,609,626,727,743,776,789 +0433_00032 19,20,65,88,94,107,117,127,134,141,153,195,207,387,395,405,479,481,508,562,626,662,727,776,787,789,866,968,989,1022 +0433_00033 57,84,138,142,153,207,267,292,311,320,326,347,390,429,430,474,508,513,540,576,600,626,700,718,734,763,779,833,877,911,919,921,926,932,948,954,955,994 +0433_00036 20,94,107,141,153,207,217,231,326,348,481,508,566,626,666,727,776,789,890 +0433_00037 15,153,207,323,326,390,533,538,562,576,626,701,702 +0433_00038 15,153,207,300,323,326,390,538,576,626,638,657,674,701,775,880,918,943,944 +0433_00039 15,153,207,300,323,326,390,452,495,538,576,626,701,775,781,918,1018 +0433_00041 20,94,105,107,141,153,207,217,231,261,327,480,481,508,530,583,626,684,727,752,776,789 +0433_00043 22,57,76,89,109,153,173,177,187,197,212,218,235,266,279,347,351,442,461,508,555,562,588,612,626,647,692,719,743,763,936,954,974,982 +0433_00044 20,94,107,141,207,228,365,390,481,500,508,626,715,727,802,948,952 +0433_00045 20,70,85,89,140,153,263,297,311,326,351,442,457,461,474,492,508,510,516,527,548,626,627,643,717,719,727,743,762,790,900,936,948,960,974 +0433_00046 3,20,70,72,85,89,153,166,263,297,311,326,351,441,442,461,474,492,508,516,527,626,627,643,717,719,727,743,762,790,936,942,948,960,974 +0433_00047 57,76,89,109,134,139,153,159,173,177,197,212,245,266,274,347,351,387,401,405,442,452,460,461,465,481,508,523,524,555,560,588,596,615,626,631,657,681,692,716,719,743,763,765,807,833,874,887,928,936,952,954,968,974,980,997 +0433_00048 8,15,20,26,89,94,153,178,207,216,243,263,323,326,390,393,413,429,457,461,474,492,508,516,570,576,594,626,691,701,727,750,758,760,762,770,819,829,833,837,848,855,936,948,960,981,1000,1008 +0433_00049 20,51,94,107,141,153,174,207,217,231,270,294,341,353,360,481,504,508,516,545,552,626,643,727,771,776,778,789,986 +0433_00051 19,20,94,107,134,141,153,207,213,247,319,326,387,395,405,481,486,508,524,576,626,686,705,727,741,776,789,925,947,948,968,986,989 +0433_00053 7,18,85,89,147,153,200,216,229,260,284,300,311,323,326,347,442,454,461,467,493,554,557,562,582,588,590,617,621,626,628,703,711,719,743,793,835,851,936,956,974 +0433_00054 20,94,107,141,153,207,254,343,437,481,508,524,626,702,727,948,994 +0433_00057 57,76,89,109,134,139,153,159,167,169,173,177,197,212,227,236,245,266,277,285,347,351,361,387,401,434,442,452,461,506,508,524,555,569,588,626,630,657,662,692,719,743,763,766,806,874,936,952,954,968,974,980,997 +0433_00059 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 +0433_00060 15,31,35,85,89,127,134,139,153,245,283,311,314,326,346,405,413,430,442,452,460,461,465,481,508,523,524,560,596,615,626,657,716,742,765,814,824,833,887,894,924,928,936,952,964,968,974,980 +0433_00062 20,94,107,141,153,186,207,387,481,508,533,626,727,776,789,1000,1006 +0433_00063 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 +0433_00066 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 +0433_00072 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 +0433_00073 19,20,40,94,107,134,141,153,207,270,281,481,482,508,528,550,558,620,626,640,676,727,733,747,776,789,819,947,968,970,989 +0433_00077 29,34,134,153,167,207,227,279,390,474,487,515,516,527,550,586,626,640,647,658,659,667,676,781,792,802,845,867,904,940,948,968,998,1007 +0433_00078 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 +0433_00079 20,41,94,107,141,153,207,228,254,326,365,481,490,508,626,727,802,835,875,948,994 +0433_00081 20,84,94,107,141,145,153,207,228,242,254,294,365,481,508,598,626,727,802,948,994 +0433_00084 20,39,49,94,107,141,153,171,207,266,481,508,527,545,626,727,776,789,802,948 +0433_00089 15,31,85,89,127,134,139,153,167,169,236,245,277,283,311,314,326,413,430,434,440,442,452,461,506,508,524,569,620,626,657,662,742,764,766,806,814,824,936,952,964,968,974,980 +0433_00090 20,62,94,107,141,153,206,207,217,231,481,508,529,545,626,727,771,776,778,789,826,948,994,1017 +0433_00091 20,56,94,107,153,186,207,387,403,508,516,626,647,655,706,727,739,762,797,863,948,960,1006 +0433_00093 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 +0433_00094 67,77,85,89,132,134,137,139,145,153,159,168,197,209,212,245,304,311,315,317,319,326,351,387,390,401,405,422,436,442,461,479,486,508,524,544,582,614,626,631,662,699,704,710,719,743,783,787,804,836,866,936,968,974 +0433_00097 15,73,81,89,116,134,183,245,272,298,332,380,381,385,393,405,419,464,487,508,524,543,550,585,618,651,667,683,686,688,706,725,772,898,905,948,968,1022 +0433_00099 15,31,50,67,77,85,89,127,131,132,134,137,139,153,168,245,283,311,314,317,319,326,361,405,413,422,430,436,442,461,479,486,508,524,544,582,614,626,631,662,699,704,742,783,787,791,814,824,836,866,936,964,968,974,980,985 +0433_00101 15,31,50,64,67,70,85,89,120,127,129,131,132,134,139,153,163,168,245,283,309,311,314,319,326,337,405,413,422,430,442,461,481,486,506,508,524,582,615,626,631,662,669,742,783,791,792,814,824,853,860,868,887,889,936,964,968,974,980 +0433_00102 15,19,56,65,89,134,139,146,152,155,168,172,212,251,252,267,269,288,318,319,369,401,405,422,427,436,461,481,486,508,524,525,539,540,547,557,558,566,580,625,626,629,653,678,690,691,711,719,728,741,747,754,755,769,783,816,817,887,936,960,968,974,975,979,990,1009 +0433_00103 19,56,65,85,89,134,139,153,155,159,172,197,212,311,319,326,351,387,390,401,405,422,436,442,461,481,486,524,525,558,566,580,625,626,629,653,678,690,710,719,728,743,755,783,887,935,936,960,968,974,975,990 +0433_00104 85,89,96,103,125,132,134,139,153,159,164,197,212,223,245,307,311,319,326,337,351,368,387,388,390,401,405,422,442,461,506,508,524,582,585,626,631,645,662,696,710,719,727,731,743,783,848,867,936,968,974,981,990,1007 +0433_00105 15,31,50,67,85,89,103,127,131,132,134,137,139,143,149,153,199,283,306,307,309,311,314,316,319,326,330,394,405,409,413,422,430,442,461,524,550,578,586,618,626,631,652,657,742,773,783,791,814,824,865,868,934,936,964,968,974,980,985 +0433_00107 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 +0433_00113 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 +0433_00115 20,37,43,56,69,94,107,153,188,207,231,278,330,337,363,387,508,516,536,581,626,655,727,811,850,881,915,948,992,996,1015 +0433_00116 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 +0433_00117 3,20,27,69,134,146,153,191,197,236,249,259,274,341,363,369,400,405,424,428,430,454,469,481,485,488,508,530,570,593,608,614,615,619,651,756,773,780,799,808,812,840,874,883,898,899,915,943,968,983,985,1017 +0433_00119 20,69,101,102,103,114,134,138,144,153,158,207,249,263,270,353,360,363,372,373,384,404,453,461,465,476,497,508,514,516,552,570,581,593,629,657,662,670,685,706,713,746,748,809,837,847,850,881,915,948,968,983,984,989,998,1012 +0433_00121 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 +0433_00122 15,18,20,79,80,89,94,107,123,134,137,141,153,159,190,207,217,225,231,245,264,270,276,356,360,366,381,392,409,429,480,481,497,508,510,516,530,545,547,553,562,605,623,626,643,651,662,671,683,719,722,726,727,734,771,773,776,778,789,795,827,835,891,946,981,1003,1008 +0433_00124 20,56,62,94,96,107,134,141,145,153,207,230,270,276,301,421,480,481,487,508,511,516,531,550,558,588,626,655,700,727,731,739,743,776,820,888,907,917,920,950,968,989,992 +0433_00130 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 +0433_00133 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 +0433_00136 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 +0433_00138 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0433_00140 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 +0433_00141 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 +0433_00142 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 +0433_00145 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 +0433_00146 15,36,105,119,131,134,153,207,211,219,220,240,245,253,262,323,324,326,367,390,394,399,400,403,405,411,423,467,489,506,508,515,522,524,532,538,576,582,585,596,607,615,616,626,647,658,662,668,691,701,710,746,771,775,841,919,934,948,968,1003,1006,1018,1024 +0433_00147 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 +0433_00149 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 +0433_00153 64,96,134,141,153,207,272,326,365,372,383,389,407,479,481,487,503,550,576,603,626,653,654,662,714,747,762,778,786,797,812,819,845,867,893,896,939,968,989 +0433_00156 4,15,23,44,58,73,89,93,128,129,134,153,175,177,197,200,220,241,245,247,260,264,279,290,298,300,303,316,320,321,322,334,337,344,347,351,353,423,442,444,446,456,461,463,471,483,486,493,504,508,511,515,532,533,534,540,549,550,555,557,562,618,626,635,640,651,661,683,686,691,700,705,709,719,720,778,785,787,793,796,808,864,927,936,948,962,968,974,994,1015,1023 +0433_00159 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 +0433_00162 1,11,14,15,26,40,44,52,79,89,94,104,134,167,168,175,222,237,260,261,312,316,337,347,373,421,442,473,481,495,496,505,515,524,540,549,550,561,631,666,686,687,712,746,749,772,778,792,801,805,812,816,850,912,948,960,968,1016 +0433_00167 20,94,134,141,177,188,213,260,261,304,347,469,505,508,510,549,550,551,626,666,712,720,727,741,778,812,825,850,948,968,980,1013 +0433_00173 15,20,25,26,36,61,72,85,89,102,129,134,139,141,148,153,205,211,222,233,245,255,305,315,326,350,351,357,358,399,408,413,469,499,508,513,517,523,527,566,603,610,626,640,681,704,727,730,755,766,768,772,774,790,801,819,822,836,852,855,862,898,926,936,948,968,1009,1019,1022 +0433_00176 15,20,44,56,58,81,89,115,134,160,220,245,270,274,302,364,454,473,508,512,540,649,660,666,708,762,871,934,948,968,977 +0433_00178 15,20,25,26,36,61,72,82,85,89,129,134,139,141,148,153,222,245,250,255,291,305,311,315,316,326,343,351,357,358,399,408,446,452,499,508,513,566,595,603,626,681,727,755,768,772,801,836,852,855,862,875,888,898,900,926,944,948,968,969,978,1019,1022 +0433_00179 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 +0433_00180 20,21,94,107,115,123,126,134,136,207,257,260,307,347,349,350,421,505,508,515,549,550,553,555,577,606,626,647,651,708,727,735,778,802,812,820,849,879,948,968 +0433_00181 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 +0433_00182 1,15,26,29,55,68,85,89,92,134,180,189,222,240,251,257,267,276,305,315,316,325,341,358,362,398,415,430,467,491,499,515,550,566,574,596,621,626,634,636,640,648,650,676,733,769,772,801,811,830,855,866,879,908,909,913,939,947,948,968,1009,1022 +0433_00183 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 +0433_00185 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 +0433_00187 15,25,26,44,85,89,109,134,144,214,222,245,254,274,295,297,311,318,348,351,357,400,472,473,477,494,499,508,540,566,583,586,601,626,654,660,690,692,700,703,755,772,774,787,801,816,818,840,841,894,936,948,963,968,990,1022 +0433_00188 15,20,25,26,36,72,82,85,89,129,134,141,148,222,245,250,255,271,272,291,305,311,315,316,351,357,358,372,399,446,452,499,508,513,566,568,595,603,626,727,755,762,768,772,801,814,836,855,862,875,900,944,948,968,969,978,1019,1022 +0433_00189 15,26,49,67,85,89,93,103,109,134,147,222,245,254,274,285,294,297,343,348,399,400,424,448,454,472,477,499,508,540,566,586,601,609,632,679,703,739,765,772,780,787,801,841,851,879,908,948,963,969,1022 +0433_00190 4,5,15,20,26,35,39,45,49,60,64,76,80,85,87,89,92,99,118,120,146,152,153,159,163,170,180,207,222,228,231,236,243,252,270,281,285,290,314,316,326,351,360,366,368,370,391,401,408,420,424,437,479,499,508,516,524,530,552,594,602,609,626,664,690,726,727,753,758,759,772,802,808,818,860,936,948,949,964,970,976,999,1009 +0433_00192 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 +0433_00193 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 +0433_00195 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 +0433_00196 15,17,25,26,39,82,85,89,121,134,180,222,240,255,258,267,282,301,305,311,315,316,328,341,354,358,362,383,405,430,446,461,499,513,566,574,581,593,595,596,622,626,636,732,755,768,772,801,819,836,855,862,863,866,909,913,921,934,944,948,964,968,969,973,1009,1012,1022 +0433_00197 4,5,15,20,26,45,49,60,76,80,85,87,89,92,99,108,118,146,153,159,163,207,222,228,231,236,243,252,270,281,285,290,314,316,326,340,351,352,360,366,401,402,408,424,437,479,482,499,508,516,524,530,566,609,626,657,690,713,727,753,759,772,777,802,808,818,851,860,879,936,948,964,969,970,976,987,999,1003,1009,1015,1022 +0433_00198 15,20,26,42,60,76,85,87,89,94,134,146,153,156,163,170,182,207,215,222,223,231,245,252,261,285,290,302,316,371,401,424,437,480,499,503,508,530,540,573,594,609,613,626,644,684,690,697,710,727,729,752,759,762,772,801,802,814,818,860,894,909,928,936,944,948,964,973,976,982 +0433_00202 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 +0433_00203 15,20,26,39,60,71,76,85,87,89,94,120,153,163,170,182,207,215,222,223,231,252,261,285,290,316,370,391,398,401,424,437,480,491,499,503,508,530,580,594,602,609,614,626,664,690,697,710,726,727,752,758,759,772,801,802,818,860,909,915,936,948,964,967,972,976 +0433_00204 3,5,11,15,20,26,28,35,60,80,89,94,109,134,167,184,193,213,214,222,224,245,246,272,285,297,311,365,396,405,419,435,491,499,508,513,531,540,552,556,570,582,626,636,651,656,682,687,691,696,723,725,727,733,743,765,772,812,819,838,876,916,934,936,941,948,964,965,968,969,991,998 +0433_00205 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 +0433_00206 5,15,26,27,35,56,60,80,89,101,103,116,123,134,139,153,184,193,213,222,224,246,256,260,274,285,297,311,326,351,365,419,430,432,448,458,473,480,481,482,499,502,526,536,552,556,583,585,586,597,611,616,626,651,656,682,696,699,700,715,747,752,758,772,775,780,799,812,916,936,948,968 +0433_00207 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 +0433_00208 15,16,20,25,26,36,52,62,92,94,109,134,136,141,148,163,171,211,220,222,237,278,304,345,353,451,484,499,508,514,515,526,531,539,551,576,603,627,645,652,717,762,772,801,803,850,948,951,1022 +0433_00210 13,15,25,26,42,49,60,76,85,87,89,119,134,153,169,207,215,222,223,231,237,245,285,295,312,318,351,356,357,377,415,499,503,508,513,515,540,573,583,594,626,660,663,680,690,755,759,760,772,778,801,802,814,818,841,860,890,904,909,928,936,948,956,964,968,976,992,998 +0433_00211 13,15,25,26,49,60,72,76,85,87,89,134,141,148,153,205,207,215,222,223,231,245,255,285,291,311,312,315,351,356,357,399,452,477,499,503,508,513,515,566,594,595,603,613,755,759,768,772,778,801,802,836,849,860,875,890,904,909,944,948,964,968,969,976,992,1019,1022 diff --git a/processed_data/0433/0433_fingerprints_maccs_canonical_success.tsv b/processed_data/0433/0433_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..221be99db --- /dev/null +++ b/processed_data/0433/0433_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,212 @@ +id bits.on +0433_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 +0433_00002 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 +0433_00003 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 +0433_00004 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 +0433_00005 53,54,65,77,79,80,82,83,84,90,91,95,96,104,109,111,120,121,131,137,139,142,151,153,155,156,157,158,161,162,164,165 +0433_00006 54,82,84,90,91,95,100,104,111,118,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0433_00007 54,82,84,90,91,95,100,104,111,118,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0433_00008 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 +0433_00009 82,84,90,91,100,104,111,118,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0433_00010 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 +0433_00011 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 +0433_00012 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0433_00013 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 +0433_00014 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 +0433_00015 65,80,92,93,97,98,110,117,121,137,142,151,154,156,158,160,161,162,163,164,165 +0433_00016 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 +0433_00017 74,85,86,93,95,100,104,115,122,123,132,139,148,149,153,154,155,157,158,159,160,161,164 +0433_00018 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 +0433_00019 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 +0433_00020 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 +0433_00021 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 +0433_00022 82,84,90,91,100,104,111,118,123,129,131,132,139,147,151,153,154,155,157,158,159,161,164 +0433_00023 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 +0433_00024 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 +0433_00025 54,82,86,93,95,100,104,115,123,131,132,139,151,153,154,155,157,158,159,160,161,164 +0433_00026 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0433_00027 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 +0433_00028 53,54,82,84,89,90,95,104,109,111,123,131,139,146,151,153,154,155,156,157,158,159,161,164 +0433_00029 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0433_00030 75,79,82,83,84,85,90,91,92,95,96,100,110,111,117,118,121,122,123,128,129,131,132,136,137,138,139,142,146,147,148,150,151,153,154,155,156,157,158,159,161,164,165 +0433_00031 39,40,48,51,54,55,58,60,61,67,69,73,84,88,90,91,95,102,104,106,111,112,123,124,130,131,132,136,139,140,146,147,148,151,153,154,155,156,157,158,159,161,164 +0433_00032 53,54,65,77,79,80,83,84,90,95,96,104,111,120,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,164,165 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54,82,86,93,95,100,104,113,115,127,131,132,139,143,151,152,153,155,157,158,159,160,161,162,163,164,165 +0433_00078 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 +0433_00079 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0433_00080 53,74,84,97,104,111,116,123,131,132,139,149,151,154,155,156,157,158,159,160,161,164 +0433_00081 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0433_00082 29,38,48,57,62,65,69,72,75,77,79,80,82,83,84,85,89,92,95,96,97,98,101,102,105,106,109,110,112,117,120,121,122,124,127,130,131,132,133,135,137,139,140,142,143,146,148,151,152,153,155,156,157,158,159,161,162,163,164,165 +0433_00083 82,84,100,104,111,113,127,131,139,143,147,151,152,153,155,157,158,161,162,163,164,165 +0433_00084 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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 +0433_00108 37,38,53,54,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,131,136,137,142,143,144,146,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0433_00109 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 +0433_00110 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 +0433_00111 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 +0433_00112 89,90,104,108,115,123,129,132,136,139,140,146,147,152,154,155,157,159,160,164 +0433_00113 54,84,95,131,139,151,152,156,157,158,160,161,162,163,164,165 +0433_00114 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 +0433_00115 54,86,88,90,91,93,95,104,110,111,115,116,117,123,131,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0433_00116 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 +0433_00117 25,33,36,38,43,47,53,55,58,60,61,65,67,69,73,77,78,80,81,83,84,86,88,90,91,94,96,97,102,104,106,111,112,117,119,120,121,124,129,130,131,133,135,136,137,138,142,147,148,151,153,155,156,158,159,161,162,164,165 +0433_00118 89,104,108,109,114,123,126,129,132,136,139,140,146,153,154,155,157,159,160,164 +0433_00119 21,24,38,43,45,49,56,57,63,70,71,74,76,77,79,82,83,85,86,88,90,91,93,94,95,96,97,99,100,102,104,108,111,115,119,122,124,128,129,130,131,132,137,138,141,142,146,147,148,149,151,152,153,155,156,158,159,160,161,162,164,165 +0433_00120 54,72,74,82,84,90,92,95,97,100,104,109,110,111,113,116,117,126,127,131,132,138,139,142,143,146,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0433_00121 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 +0433_00122 36,37,43,54,77,79,81,82,83,84,88,90,91,92,95,96,100,101,104,105,106,110,111,117,118,120,121,123,127,128,129,131,132,136,137,138,139,140,142,143,146,147,151,153,154,155,156,157,158,159,161,164,165 +0433_00123 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 +0433_00124 53,54,79,84,90,92,95,97,104,110,111,117,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,161,162,163,164,165 +0433_00125 65,82,83,84,90,91,96,100,104,105,111,121,131,137,142,147,151,153,155,156,158,161,162,163,165 +0433_00126 57,98,108,115,116,118,123,127,132,137,143,147,152,154,157,159,160,163,164,165 +0433_00127 90,91,104,118,123,127,129,131,132,139,143,146,147,152,154,157,159,163,164,165 +0433_00128 84,92,110,117,151,154,156,158,161,162,163,164,165 +0433_00129 123,131,136,139,140,144,146,150,154,157,159,162,163,164,165 +0433_00130 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 +0433_00131 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 +0433_00132 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 +0433_00133 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 +0433_00134 65,95,98,105,121,123,125,137,139,145,154,156,157,159,161,162,163,164,165 +0433_00135 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 +0433_00136 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 +0433_00137 57,83,96,108,114,116,123,127,128,129,132,137,143,147,152,154,155,157,159,160,164,165 +0433_00138 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0433_00139 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 +0433_00140 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 +0433_00141 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 +0433_00142 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 +0433_00143 65,66,74,85,86,93,95,98,100,108,109,111,112,115,116,121,122,125,126,132,137,138,141,142,145,147,148,149,152,153,155,156,157,158,160,161,162,163,164,165 +0433_00144 25,38,53,62,65,77,79,80,84,98,105,106,120,121,125,131,133,135,137,142,144,145,150,151,156,158,161,162,163,165 +0433_00145 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 +0433_00146 37,38,53,54,65,72,75,77,79,80,82,85,89,90,91,92,95,97,98,100,104,105,106,109,110,113,117,120,121,122,127,128,131,132,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0433_00147 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 +0433_00148 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 +0433_00149 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 +0433_00150 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 +0433_00151 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0433_00152 65,82,83,90,91,92,93,96,100,104,105,108,110,111,113,116,117,121,126,127,131,137,142,143,147,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0433_00153 54,65,82,83,84,90,91,95,96,104,105,109,111,121,131,137,139,142,151,153,155,156,157,158,161,162,163,164,165 +0433_00154 54,57,72,89,98,105,113,120,123,125,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0433_00155 84,109,114,123,126,133,135,151,153,154,155,156,157,158,159,160,161,162,163,164,165 +0433_00156 53,54,57,62,72,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0433_00157 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 +0433_00158 54,72,74,82,90,95,97,100,104,105,109,113,116,125,126,127,131,132,138,139,143,145,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0433_00159 65,83,96,99,105,121,123,131,137,139,151,154,156,157,159,161,162,163,164,165 +0433_00160 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0433_00161 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 +0433_00162 66,75,85,86,93,98,100,101,105,108,111,112,113,115,116,118,121,122,126,127,128,129,137,143,144,145,147,148,149,152,153,156,157,158,160,161,162,163,164,165 +0433_00163 53,54,65,83,95,96,97,105,113,121,127,131,137,139,143,151,152,156,157,161,162,163,164,165 +0433_00164 90,93,104,113,123,126,127,132,139,143,146,147,152,154,155,157,159,160,162,163,164,165 +0433_00165 57,62,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0433_00166 47,51,59,60,61,64,65,67,73,77,79,81,83,88,90,93,95,96,97,98,102,105,106,111,113,116,120,121,124,125,126,127,132,137,141,142,143,144,145,146,148,149,150,151,152,153,155,156,157,159,160,161,162,163,164,165 +0433_00167 93,99,113,123,126,127,139,143,146,152,154,157,159,160,162,163,164,165 +0433_00168 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 +0433_00169 41,66,72,74,85,86,93,100,108,111,112,113,115,116,118,122,125,126,127,128,129,138,140,141,142,143,144,145,146,147,148,149,150,152,153,155,157,158,159,160,161,162,163,164,165 +0433_00170 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 +0433_00171 53,57,62,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0433_00172 19,74,75,80,85,86,93,100,105,108,111,115,116,118,121,122,125,128,135,137,138,142,144,145,147,148,149,153,155,156,158,160,161,162,163,165 +0433_00173 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 +0433_00174 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 +0433_00175 90,114,123,139,154,155,157,159,160,162,163,164,165 +0433_00176 34,50,76,99,116,127,132,143,149,150,152,154,160,163,164,165 +0433_00177 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0433_00178 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 +0433_00179 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 +0433_00180 93,105,113,123,125,126,127,139,143,145,146,149,152,154,157,159,160,162,163,164,165 +0433_00181 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 +0433_00182 17,66,90,91,96,104,105,108,112,113,115,116,118,127,128,129,131,132,139,143,144,145,147,150,152,157,159,160,162,163,164,165 +0433_00183 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 +0433_00184 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0433_00185 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 +0433_00186 82,90,91,104,109,118,123,128,129,131,132,139,146,147,153,154,155,157,159,164 +0433_00187 26,50,66,76,90,96,99,104,105,108,112,115,116,118,127,128,129,132,139,143,145,147,149,150,152,154,157,159,160,163,164,165 +0433_00188 26,50,66,72,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,132,136,139,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0433_00189 66,96,105,108,112,115,116,118,127,128,129,132,136,143,145,147,149,150,152,154,159,160,163,164,165 +0433_00190 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0433_00191 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0433_00192 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 +0433_00193 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 +0433_00194 74,115,123,139,141,149,154,155,157,159,160,162,163,164,165 +0433_00195 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 +0433_00196 17,26,50,57,65,66,71,76,83,90,91,94,96,97,99,102,104,105,108,112,115,116,118,120,121,124,127,128,129,132,137,139,143,144,145,147,149,150,152,157,159,160,161,162,163,164,165 +0433_00197 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0433_00198 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 +0433_00199 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 +0433_00200 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 +0433_00201 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 +0433_00202 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 +0433_00203 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0433_00204 26,50,66,74,76,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0433_00205 50,66,74,76,99,108,112,115,116,118,123,139,141,147,149,150,154,157,159,160,163,164,165 +0433_00206 26,50,66,74,76,82,90,91,99,104,105,108,109,112,115,116,118,127,128,129,131,132,139,141,143,145,147,149,150,152,153,155,157,159,160,163,164,165 +0433_00207 50,66,74,76,99,108,112,115,116,118,123,139,141,147,149,150,154,157,159,160,163,164,165 +0433_00208 50,66,74,76,99,108,112,115,116,118,141,147,149,150,154,160,163,164,165 +0433_00209 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 +0433_00210 26,50,66,74,76,90,96,99,104,105,108,112,115,116,118,127,128,129,132,139,141,143,145,147,149,150,152,154,155,157,159,160,163,164,165 +0433_00211 26,50,66,74,76,96,99,105,108,112,115,116,118,127,128,129,132,141,143,145,147,149,150,152,154,155,160,163,164,165 diff --git a/processed_data/0433/0433_fingerprints_maccs_isomeric_success.tsv b/processed_data/0433/0433_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..c81695e05 --- /dev/null +++ b/processed_data/0433/0433_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,115 @@ +id bits.on +0433_00003 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 +0433_00004 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 +0433_00005 53,54,65,77,79,80,82,83,84,90,91,95,96,104,109,111,120,121,131,137,139,142,151,153,155,156,157,158,161,162,164,165 +0433_00006 54,82,84,90,91,95,100,104,111,118,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0433_00007 54,82,84,90,91,95,100,104,111,118,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0433_00011 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 +0433_00012 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0433_00013 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 +0433_00014 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 +0433_00016 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 +0433_00020 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 +0433_00021 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 +0433_00023 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 +0433_00024 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 +0433_00026 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0433_00027 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 +0433_00028 53,54,82,84,89,90,95,104,109,111,123,131,139,146,151,153,154,155,156,157,158,159,161,164 +0433_00029 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0433_00031 39,40,48,51,54,55,58,60,61,67,69,73,84,88,90,91,95,102,104,106,111,112,123,124,130,131,132,136,139,140,146,147,148,151,153,154,155,156,157,158,159,161,164 +0433_00032 53,54,65,77,79,80,83,84,90,95,96,104,111,120,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,164,165 +0433_00033 29,30,48,49,54,72,74,82,85,86,89,90,93,95,100,102,104,106,109,111,112,115,116,122,124,126,128,130,131,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0433_00036 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 +0433_00037 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0433_00038 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0433_00039 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0433_00041 54,84,90,91,95,104,111,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0433_00043 29,43,48,53,54,57,69,72,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0433_00044 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0433_00045 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0433_00046 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0433_00047 29,37,38,43,48,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0433_00048 53,54,57,72,82,89,90,92,95,97,98,104,109,110,112,117,123,127,131,132,133,136,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0433_00049 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 +0433_00051 54,65,75,77,79,80,83,84,85,90,93,95,96,104,111,116,120,121,122,123,131,137,139,142,144,148,150,151,154,155,156,157,158,159,160,161,162,164,165 +0433_00053 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 +0433_00054 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0433_00057 29,37,43,48,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0433_00059 65,77,79,83,96,99,120,121,123,131,137,139,142,151,154,156,157,159,161,162,164,165 +0433_00060 37,38,53,57,62,65,72,75,77,80,82,83,84,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,135,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0433_00062 53,54,82,84,88,90,95,104,111,123,131,139,151,153,154,155,156,157,158,159,161,164 +0433_00063 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 +0433_00066 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 +0433_00072 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 +0433_00073 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0433_00077 54,82,86,93,95,100,104,113,115,127,131,132,139,143,151,152,153,155,157,158,159,160,161,162,163,164,165 +0433_00078 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 +0433_00079 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0433_00081 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0433_00084 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0433_00089 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0433_00090 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 +0433_00091 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 +0433_00093 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 +0433_00094 38,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,109,110,113,117,120,121,122,127,131,132,133,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0433_00097 62,65,75,80,83,85,92,93,96,98,108,110,111,116,117,120,121,122,127,132,137,142,143,147,148,150,154,156,158,160,161,162,163,164,165 +0433_00099 38,53,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,104,105,109,110,111,113,117,120,121,122,127,128,129,131,132,133,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0433_00101 25,38,43,53,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,104,105,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0433_00102 29,38,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,127,130,131,132,133,135,137,139,140,142,143,145,146,148,150,151,152,153,156,157,158,159,161,162,163,164,165 +0433_00103 38,53,54,57,62,65,72,75,77,79,80,82,83,84,85,89,90,91,92,95,96,97,98,105,109,110,117,120,121,122,127,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0433_00104 37,38,43,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,106,109,110,113,117,120,121,122,127,131,132,133,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0433_00105 38,53,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,96,97,98,104,105,109,110,111,117,120,121,122,127,128,129,131,132,133,137,139,142,143,146,148,150,152,153,155,156,157,158,159,161,162,163,164,165 +0433_00107 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 +0433_00113 54,84,95,131,139,151,152,156,157,158,160,161,162,163,164,165 +0433_00115 54,86,88,90,91,93,95,104,110,111,115,116,117,123,131,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0433_00116 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 +0433_00117 25,33,36,38,43,47,53,55,58,60,61,65,67,69,73,77,78,80,81,83,84,86,88,90,91,94,96,97,102,104,106,111,112,117,119,120,121,124,129,130,131,133,135,136,137,138,142,147,148,151,153,155,156,158,159,161,162,164,165 +0433_00119 21,24,38,43,45,49,56,57,63,70,71,74,76,77,79,82,83,85,86,88,90,91,93,94,95,96,97,99,100,102,104,108,111,115,119,122,124,128,129,130,131,132,137,138,141,142,146,147,148,149,151,152,153,155,156,158,159,160,161,162,164,165 +0433_00121 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 +0433_00122 36,37,43,54,77,79,81,82,83,84,88,90,91,92,95,96,100,101,104,105,106,110,111,117,118,120,121,123,127,128,129,131,132,136,137,138,139,140,142,143,146,147,151,153,154,155,156,157,158,159,161,164,165 +0433_00124 53,54,79,84,90,92,95,97,104,110,111,117,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,161,162,163,164,165 +0433_00130 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 +0433_00133 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 +0433_00136 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 +0433_00138 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0433_00140 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 +0433_00141 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 +0433_00142 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 +0433_00145 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 +0433_00146 37,38,53,54,65,72,75,77,79,80,82,85,89,90,91,92,95,97,98,100,104,105,106,109,110,113,117,120,121,122,127,128,131,132,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0433_00147 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 +0433_00149 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 +0433_00153 54,65,82,83,84,90,91,95,96,104,105,109,111,121,131,137,139,142,151,153,155,156,157,158,161,162,163,164,165 +0433_00156 53,54,57,62,72,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0433_00159 65,83,96,99,105,121,123,131,137,139,151,154,156,157,159,161,162,163,164,165 +0433_00162 66,75,85,86,93,98,100,101,105,108,111,112,113,115,116,118,121,122,126,127,128,129,137,143,144,145,147,148,149,152,153,156,157,158,160,161,162,163,164,165 +0433_00167 93,99,113,123,126,127,139,143,146,152,154,157,159,160,162,163,164,165 +0433_00173 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 +0433_00176 34,50,76,99,116,127,132,143,149,150,152,154,160,163,164,165 +0433_00178 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 +0433_00179 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 +0433_00180 93,105,113,123,125,126,127,139,143,145,146,149,152,154,157,159,160,162,163,164,165 +0433_00181 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 +0433_00182 17,66,90,91,96,104,105,108,112,113,115,116,118,127,128,129,131,132,139,143,144,145,147,150,152,157,159,160,162,163,164,165 +0433_00183 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 +0433_00185 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 +0433_00187 26,50,66,76,90,96,99,104,105,108,112,115,116,118,127,128,129,132,139,143,145,147,149,150,152,154,157,159,160,163,164,165 +0433_00188 26,50,66,72,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,132,136,139,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0433_00189 66,96,105,108,112,115,116,118,127,128,129,132,136,143,145,147,149,150,152,154,159,160,163,164,165 +0433_00190 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0433_00192 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 +0433_00193 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 +0433_00195 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 +0433_00196 17,26,50,57,65,66,71,76,83,90,91,94,96,97,99,102,104,105,108,112,115,116,118,120,121,124,127,128,129,132,137,139,143,144,145,147,149,150,152,157,159,160,161,162,163,164,165 +0433_00197 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0433_00198 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 +0433_00202 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 +0433_00203 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0433_00204 26,50,66,74,76,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0433_00205 50,66,74,76,99,108,112,115,116,118,123,139,141,147,149,150,154,157,159,160,163,164,165 +0433_00206 26,50,66,74,76,82,90,91,99,104,105,108,109,112,115,116,118,127,128,129,131,132,139,141,143,145,147,149,150,152,153,155,157,159,160,163,164,165 +0433_00207 50,66,74,76,99,108,112,115,116,118,123,139,141,147,149,150,154,157,159,160,163,164,165 +0433_00208 50,66,74,76,99,108,112,115,116,118,141,147,149,150,154,160,163,164,165 +0433_00210 26,50,66,74,76,90,96,99,104,105,108,112,115,116,118,127,128,129,132,139,141,143,145,147,149,150,152,154,155,157,159,160,163,164,165 +0433_00211 26,50,66,74,76,96,99,105,108,112,115,116,118,127,128,129,132,141,143,145,147,149,150,152,154,155,160,163,164,165 diff --git a/processed_data/0433/0433_fingerprints_pubchem_canonical_success.tsv b/processed_data/0433/0433_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..b34dbc3ad --- /dev/null +++ b/processed_data/0433/0433_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,212 @@ +id bits.on +0433_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 +0433_00002 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 +0433_00003 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 +0433_00004 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 +0433_00005 10,11,15,16,19,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,347,352,353,356,358,359,366,367,371,373,374,376,377,380,388,390,391,393,394,397,400,401,404,407,417,419,432,436,438,442,443,446,447,448,450,451,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,539,540,541,546,547,548,557,561,567,570,571,572,573,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,692,703 +0433_00006 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0433_00007 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0433_00008 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 +0433_00009 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 +0433_00010 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 +0433_00011 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 +0433_00012 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 +0433_00013 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 +0433_00014 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 +0433_00015 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 +0433_00016 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 +0433_00017 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 +0433_00018 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 +0433_00019 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 +0433_00020 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 +0433_00021 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 +0433_00022 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 +0433_00023 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 +0433_00024 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 +0433_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 +0433_00026 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 +0433_00027 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 +0433_00028 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,582,618,640,643,644 +0433_00029 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0433_00030 10,11,15,16,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,392,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,646,647,657,660,681,684,685,692,696,703 +0433_00031 10,11,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,409,415,421,441,444,453,458,459,460,466,529,536,537,567,580,618,638,644 +0433_00032 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0433_00033 10,11,12,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,407,408,412,426,457,541,567,568,572,618,640,660,664 +0433_00034 10,11,15,19,20,284,285,286,287,345,346,352,353,366,375,381,391,392,421,441,444,453,537,541,567,603,660 +0433_00035 10,15,16,284,286,300,366,375,376,391,394,419,451,454,488 +0433_00036 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 +0433_00037 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 +0433_00038 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 +0433_00039 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 +0433_00040 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,587,618,644 +0433_00041 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 +0433_00042 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,689,690,693,699,705 +0433_00043 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 +0433_00044 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0433_00045 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0433_00046 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0433_00047 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0433_00048 10,11,12,15,19,20,21,22,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,391,393,394,406,407,421,440,441,444,452,453,463,529,536,538,541,564,567,568,572,580,583,593,606,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,685,687,689,690,691,692,693,696,697,699,702,703,704,705,708 +0433_00049 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 +0433_00050 10,15,284,286,366,375,391,392,541 +0433_00051 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 +0433_00052 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,460,466,529,644 +0433_00053 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 +0433_00054 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 +0433_00055 10,15,19,284,286,302,366,375,391,392,396,541 +0433_00056 10,11,12,15,16,17,19,20,21,284,285,286,287,300,309,333,334,338,342,345,353,366,375,376,381,391,392,394,407,419,421,441,444,451,453,454,463,488,489,520,536,538,541,561,568,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 +0433_00057 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0433_00058 10,11,15,16,19,20,179,181,182,256,257,284,285,286,287,300,333,345,346,352,353,356,359,366,371,372,373,374,376,377,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,573,577,581,586,594,597,602,614,622,625,629,637,644,646,647,648,651,655,658,673,674,675 +0433_00059 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 +0433_00060 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0433_00061 10,11,15,16,17,19,179,181,182,256,257,284,285,286,287,300,333,345,352,353,356,359,371,372,376,377,379,380,382,385,388,390,391,393,394,397,400,401,404,417,419,421,435,439,440,442,443,444,447,450,451,452,454,465,473,483,485,488,489,494,496,503,505,507,520,524,528,531,536,539,540,546,547,550,554,556,561,573,581,586,594,597,602,614,622,625,629,637,644,648,655,658,674,675 +0433_00062 10,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,414,421,441,444,453,529,536,537,567,618,644 +0433_00063 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 +0433_00064 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 +0433_00065 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 +0433_00066 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 +0433_00067 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 +0433_00068 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 +0433_00069 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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 +0433_00073 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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 +0433_00079 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 +0433_00080 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 +0433_00081 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 +0433_00082 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0433_00083 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10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,345,346,352,356,358,359,360,366,371,373,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,436,438,439,442,443,446,447,448,450,451,454,465,473,483,485,486,488,489,492,496,500,503,505,507,520,522,524,528,529,531,539,540,541,546,547,548,550,556,561,570,573,577,586,594,597,602,612,614,622,629,637,644,655,658,675 +0433_00089 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0433_00090 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 +0433_00091 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 +0433_00092 10,11,15,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,382,385,388,391,393,394,397,400,401,404,407,417,419,421,431,435,436,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,644,646,647,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,694,695,696,703,709,710 +0433_00093 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10,11,12,15,16,17,19,20,144,146,147,151,153,154,158,161,179,181,182,256,257,258,259,260,261,284,285,286,287,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,371,373,374,376,377,378,379,380,385,387,388,389,390,391,392,397,398,404,405,406,407,417,419,432,436,438,439,442,443,446,447,448,450,451,454,465,473,483,485,486,488,492,496,500,503,505,507,517,520,522,524,531,539,540,541,546,547,548,550,556,561,568,570,572,573,578,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0433_00106 10,11,15,19,179,181,182,284,285,286,287,300,333,345,346,352,353,366,391,393,394,421,440,444,452,529,536,541,580,583,593,614,644,646,647,657,684,685,696 +0433_00107 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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 +0433_00109 10,11,19,20,31,34,284,285,287,315,345,347,353,367,375,408,412 +0433_00110 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 +0433_00111 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 +0433_00112 10,11,19,20,21,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,536,580,583,589,618,638,680,681,685,687,688,689,690,693,699,705 +0433_00113 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 +0433_00114 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 +0433_00115 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,367,369,375,381,391,393,394,407,413,421,441,444,449,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,660 +0433_00116 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 +0433_00117 10,11,12,15,16,17,19,20,34,35,144,146,147,256,257,284,285,286,294,300,306,333,341,345,350,352,354,356,358,359,369,371,376,377,380,384,388,391,394,397,404,413,417,419,422,432,438,439,442,443,447,450,451,454,460,473,474,475,476,481,483,485,488,490,496,501,503,507,508,509,532,534,539,540,547,561,587,600,644,655,659,675 +0433_00118 10,11,19,20,21,284,285,287,309,333,345,347,353,367,375,381,406,407,421,441,444,453,536,582,589,615,618,640,643 +0433_00119 10,11,12,15,16,17,19,20,34,144,147,256,257,284,285,286,287,294,300,302,333,342,345,346,350,352,353,354,356,366,369,371,372,375,376,382,385,391,392,393,394,396,402,406,410,413,417,421,424,433,435,442,444,446,447,450,455,456,465,471,477,491,494,499,503,508,517,521,525,529,536,537,541,542,543,549,550,553,554,557,561,565,566,567,571,574,575,579,580,583,585,587,590,593,595,596,598,600,603,604,605,607,608,609,614,615,616,620,621,624,627,629,633,634,635,637,638,641,642,644,652,655,656,659,660,661,665,667,669,672,673,678,679,680,681,684,685,692,696,703 +0433_00120 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,435,440,442,444,447,452,471,477,491,499,517,521,525,529,536,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,580,583,585,590,593,595,596,598,600,604,605,607,608,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,684,685,689,690,693,697,705,709,710,711,715,778 +0433_00121 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 +0433_00122 10,11,12,13,15,16,17,19,20,21,34,144,146,147,151,154,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,376,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,561,567,570,580,583,587,593,612,614,618,637,638,644,646,647,655,657,659,680,681,684,685,689,690,693,697,705 +0433_00123 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 +0433_00124 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0433_00125 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0433_00126 10,11,19,20,179,182,284,285,287,333,340,342,345,347,353,367,375,381,406,421,441,444,453,536,580,583,615,638,680,681,685,690,693,694,706 +0433_00127 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 +0433_00128 10,11,15,19,179,180,256,284,285,286,287,300,333,334,345,352,353,356,357,371,372,385,394,417,421,431,435,440,442,444,447,452,465,471,491,494,517,521,525,536,550,553,554,557,565,571,579,580,583,585,593,596,598,600,604,608,609,619,624,634,635,641,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0433_00129 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +0433_00130 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 +0433_00131 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0433_00132 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 +0433_00133 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 +0433_00134 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 +0433_00135 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 +0433_00136 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 +0433_00137 10,11,19,20,144,147,284,285,287,333,340,342,345,347,353,367,375,381,406,421,441,444,453,536,580,583,615,638,680,681,685,687,690,693 +0433_00138 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0433_00139 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 +0433_00140 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 +0433_00141 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 +0433_00142 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 +0433_00143 10,11,12,13,15,16,19,179,180,181,182,186,256,257,258,284,285,286,287,333,334,338,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,385,388,391,392,397,404,406,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,593,595,596,600,601,604,605,608,609,614,615,616,619,620,629,634,635,638,641,642,656,657,658,660,661,665,666,667,669,678,679,680,681,684,689,690,697,698,699,709,710,711,713 +0433_00144 10,11,12,15,16,17,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,300,333,334,341,345,352,356,357,358,359,360,371,372,376,377,378,379,380,385,387,388,389,390,391,394,397,404,417,419,431,432,435,438,439,442,443,447,450,451,454,465,471,473,483,485,486,488,491,496,500,505,507,517,520,521,524,525,531,539,546,548,550,553,556,557,561,565,570,571,573,577,578,579,583,585,586,593,594,596,597,600,602,604,608,609,612,614,619,622,629,634,635,637,641,655,657,658,661,665,666,669,675,678,679,680,684,689,697,709,710,711 +0433_00145 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 +0433_00146 10,11,12,13,15,16,17,19,20,21,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0433_00147 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 +0433_00148 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,546,547,550,553,556,557,565,568,571,572,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,664,665,666,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,704,705,709,710,711,713,759,822 +0433_00149 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 +0433_00150 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 +0433_00151 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 +0433_00152 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,619,620,627,629,634,635,638,641,642,644,646,647,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0433_00153 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,567,571,572,577,578,579,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,689,690,692,697,698,699,700,703,709,710,711,713,759,822 +0433_00154 10,11,12,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,259,260,262,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,604,605,607,609,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,688,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,736,741,756,757,762,778,799,804,819,820,825 +0433_00155 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 +0433_00156 10,11,12,13,19,20,21,22,179,180,182,185,186,187,189,193,200,207,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0433_00157 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 +0433_00158 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,386,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0433_00159 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 +0433_00160 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 +0433_00161 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 +0433_00162 10,11,12,13,15,19,179,180,181,182,183,186,187,193,200,256,284,285,286,287,333,334,335,336,339,341,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,619,620,627,635,638,641,642,652,656,657,661,665,667,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,712,713,715,736,756,777,778,780,798,799,801,819,822 +0433_00163 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,544,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,641,642,644,652,653,656,657,658,660,661,665,666,668,669,678,679,680,681,684,689,690,697,699,709,710,711,759,822 +0433_00164 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 +0433_00165 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0433_00166 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10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0433_00204 10,11,12,13,19,20,21,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,433,435,441,442,444,447,453,491,525,536,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0433_00205 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 +0433_00206 10,11,12,13,19,20,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,431,435,442,447,491,525,557,572,583,600,618,638,641,661,679,680,681,689,690,697,698,699,700,709,710,711,712,713,777,778,798,799,819,820 +0433_00207 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 +0433_00208 10,11,12,13,19,179,183,284,285,287,333,334,335,345,347,353,367,375,417,421,431,435,437,442,444,447,449,491,517,525,554,557,565,583,600,641,661,665,672,679,680,689,697,698,709,710,711,712 +0433_00209 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 +0433_00210 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,554,557,572,580,583,600,618,638,641,642,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,819,840,861 +0433_00211 10,11,12,13,19,144,145,179,180,183,186,187,193,284,285,287,333,334,335,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,679,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,840,861 diff --git a/processed_data/0433/0433_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0433/0433_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..e0860789a --- /dev/null +++ b/processed_data/0433/0433_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,115 @@ +id bits.on +0433_00003 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 +0433_00004 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 +0433_00005 10,11,15,16,19,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,347,352,353,356,358,359,366,367,371,373,374,376,377,380,388,390,391,393,394,397,400,401,404,407,417,419,432,436,438,442,443,446,447,448,450,451,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,539,540,541,546,547,548,557,561,567,570,571,572,573,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,692,703 +0433_00006 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0433_00007 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0433_00011 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 +0433_00012 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 +0433_00013 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 +0433_00014 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 +0433_00016 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 +0433_00020 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 +0433_00021 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 +0433_00023 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 +0433_00024 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 +0433_00026 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 +0433_00027 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 +0433_00028 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,582,618,640,643,644 +0433_00029 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0433_00031 10,11,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,409,415,421,441,444,453,458,459,460,466,529,536,537,567,580,618,638,644 +0433_00032 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0433_00033 10,11,12,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,407,408,412,426,457,541,567,568,572,618,640,660,664 +0433_00036 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 +0433_00037 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 +0433_00038 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 +0433_00039 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 +0433_00041 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 +0433_00043 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 +0433_00044 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0433_00045 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0433_00046 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0433_00047 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0433_00048 10,11,12,15,19,20,21,22,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,391,393,394,406,407,421,440,441,444,452,453,463,529,536,538,541,564,567,568,572,580,583,593,606,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,685,687,689,690,691,692,693,696,697,699,702,703,704,705,708 +0433_00049 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 +0433_00051 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 +0433_00053 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 +0433_00054 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 +0433_00057 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0433_00059 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 +0433_00060 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,417,419,421,435,436,439,442,443,446,447,448,450,451,452,454,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0433_00062 10,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,414,421,441,444,453,529,536,537,567,618,644 +0433_00063 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 +0433_00066 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 +0433_00072 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 +0433_00073 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0433_00077 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,660,661,665,668,669,678,679,680,681,682,684,689,690,692,697,699,700,703,709,710,711,736,799 +0433_00078 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 +0433_00079 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 +0433_00081 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 +0433_00084 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 +0433_00089 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0433_00090 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 +0433_00091 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 +0433_00093 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 +0433_00094 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0433_00097 10,11,12,15,16,19,144,146,147,179,181,182,256,257,284,285,286,287,333,334,339,341,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,705,709,710,711 +0433_00099 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0433_00101 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0433_00102 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0433_00103 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0433_00104 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0433_00105 10,11,12,15,16,17,19,20,144,146,147,151,153,154,158,161,179,181,182,256,257,258,259,260,261,284,285,286,287,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,371,373,374,376,377,378,379,380,385,387,388,389,390,391,392,397,398,404,405,406,407,417,419,432,436,438,439,442,443,446,447,448,450,451,454,465,473,483,485,486,488,492,496,500,503,505,507,517,520,522,524,531,539,540,541,546,547,548,550,556,561,568,570,572,573,578,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0433_00107 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 +0433_00113 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 +0433_00115 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,367,369,375,381,391,393,394,407,413,421,441,444,449,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,660 +0433_00116 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 +0433_00117 10,11,12,15,16,17,19,20,34,35,144,146,147,256,257,284,285,286,294,300,306,333,341,345,350,352,354,356,358,359,369,371,376,377,380,384,388,391,394,397,404,413,417,419,422,432,438,439,442,443,447,450,451,454,460,473,474,475,476,481,483,485,488,490,496,501,503,507,508,509,532,534,539,540,547,561,587,600,644,655,659,675 +0433_00119 10,11,12,15,16,17,19,20,34,144,147,256,257,284,285,286,287,294,300,302,333,342,345,346,350,352,353,354,356,366,369,371,372,375,376,382,385,391,392,393,394,396,402,406,410,413,417,421,424,433,435,442,444,446,447,450,455,456,465,471,477,491,494,499,503,508,517,521,525,529,536,537,541,542,543,549,550,553,554,557,561,565,566,567,571,574,575,579,580,583,585,587,590,593,595,596,598,600,603,604,605,607,608,609,614,615,616,620,621,624,627,629,633,634,635,637,638,641,642,644,652,655,656,659,660,661,665,667,669,672,673,678,679,680,681,684,685,692,696,703 +0433_00121 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 +0433_00122 10,11,12,13,15,16,17,19,20,21,34,144,146,147,151,154,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,376,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,561,567,570,580,583,587,593,612,614,618,637,638,644,646,647,655,657,659,680,681,684,685,689,690,693,697,705 +0433_00124 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0433_00130 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 +0433_00133 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 +0433_00136 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 +0433_00138 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0433_00140 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 +0433_00141 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 +0433_00142 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 +0433_00145 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 +0433_00146 10,11,12,13,15,16,17,19,20,21,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0433_00147 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10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,567,571,572,577,578,579,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,689,690,692,697,698,699,700,703,709,710,711,713,759,822 +0433_00156 10,11,12,13,19,20,21,22,179,180,182,185,186,187,189,193,200,207,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0433_00159 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 +0433_00162 10,11,12,13,15,19,179,180,181,182,183,186,187,193,200,256,284,285,286,287,333,334,335,336,339,341,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,619,620,627,635,638,641,642,652,656,657,661,665,667,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,712,713,715,736,756,777,778,780,798,799,801,819,822 +0433_00167 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,549,553,554,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,619,620,627,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,689,690,709,710,711,715,778 +0433_00173 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0433_00176 10,11,12,19,179,183,284,285,287,333,334,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,673,679,680,685,689,709,710,711 +0433_00178 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0433_00179 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 +0433_00180 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,353,356,357,367,371,372,375,381,382,383,385,386,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,549,553,557,565,566,571,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,618,619,620,627,635,638,641,642,652,656,661,665,667,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,714,715,735,736,756,777,778,798,799,819 +0433_00181 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 +0433_00182 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,338,342,345,353,356,357,371,372,375,382,383,385,407,417,418,428,429,431,435,442,447,461,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,689,690,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,840,841,861,862 +0433_00183 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 +0433_00185 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 +0433_00187 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,557,572,580,583,600,618,638,641,642,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,819,861 +0433_00188 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0433_00189 10,11,12,13,19,20,144,145,179,180,186,187,193,194,284,285,287,333,334,335,336,342,345,353,375,421,433,444,536,580,583,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,861 +0433_00190 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0433_00192 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 +0433_00193 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 +0433_00195 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 +0433_00196 10,11,12,13,15,19,20,144,145,146,147,151,179,180,183,186,187,193,256,257,284,285,286,287,302,309,333,334,335,336,338,342,345,346,352,353,356,357,359,366,371,373,374,375,377,382,385,388,396,407,417,418,419,421,424,428,429,431,433,435,436,442,443,444,446,447,448,450,455,461,465,471,491,494,499,515,521,524,525,531,536,539,542,546,549,550,554,556,557,559,565,571,574,580,581,583,585,593,596,600,601,607,609,618,620,625,634,635,638,639,641,653,661,665,666,669,672,673,674,678,679,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0433_00197 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0433_00198 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,433,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,840,861 +0433_00202 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 +0433_00203 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0433_00204 10,11,12,13,19,20,21,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,433,435,441,442,444,447,453,491,525,536,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0433_00205 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 +0433_00206 10,11,12,13,19,20,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,431,435,442,447,491,525,557,572,583,600,618,638,641,661,679,680,681,689,690,697,698,699,700,709,710,711,712,713,777,778,798,799,819,820 +0433_00207 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 +0433_00208 10,11,12,13,19,179,183,284,285,287,333,334,335,345,347,353,367,375,417,421,431,435,437,442,444,447,449,491,517,525,554,557,565,583,600,641,661,665,672,679,680,689,697,698,709,710,711,712 +0433_00210 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,554,557,572,580,583,600,618,638,641,642,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,819,840,861 +0433_00211 10,11,12,13,19,144,145,179,180,183,186,187,193,284,285,287,333,334,335,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,679,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,840,861 diff --git a/processed_data/0433/0433_gradient.tsv b/processed_data/0433/0433_gradient.tsv new file mode 100644 index 000000000..5cd2c47f3 --- /dev/null +++ b/processed_data/0433/0433_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/0433/0433_info.tsv b/processed_data/0433/0433_info.tsv new file mode 100644 index 000000000..a46235d2a --- /dev/null +++ b/processed_data/0433/0433_info.tsv @@ -0,0 +1,2 @@ +id authors name url comment +0433 Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner 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 diff --git a/processed_data/0433/0433_metadata.tsv b/processed_data/0433/0433_metadata.tsv new file mode 100644 index 000000000..3ded15135 --- /dev/null +++ b/processed_data/0433/0433_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 +0433 Merck Supelco Ascentis Express C18 L1 100 2.1 2.7 40 0.3 0.735 100 0 0 0 0 0 0 0 0 0 0 0 0 0 5 mM 0 0 0 0 0 0 0 0 0 0 100 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 95 5 0 0 5 95 0 0 diff --git a/processed_data/0433/0433_metadata.yaml b/processed_data/0433/0433_metadata.yaml new file mode 100644 index 000000000..afd04eb21 --- /dev/null +++ b/processed_data/0433/0433_metadata.yaml @@ -0,0 +1,20 @@ +id: '0433' +column: + name: Merck Supelco Ascentis Express C18 + usp.code: L1 + length: 100 + id: 2.1 + particle.size: 2.7 + temperature: 40 + flowrate: 0.3 + t0: 0.735 +eluent: + A: + h2o: 100 + nh4form: + value: 5 + unit: mM + B: + meoh: 100 + nh4form: + unit: mM diff --git a/processed_data/0433/0433_report_canonical.pdf b/processed_data/0433/0433_report_canonical.pdf new file mode 100644 index 000000000..725ac1575 Binary files /dev/null and b/processed_data/0433/0433_report_canonical.pdf differ diff --git a/processed_data/0433/0433_report_isomeric.pdf b/processed_data/0433/0433_report_isomeric.pdf new file mode 100644 index 000000000..9d7f635f8 Binary files /dev/null and b/processed_data/0433/0433_report_isomeric.pdf differ diff --git a/processed_data/0433/0433_rtdata_canonical_success.tsv b/processed_data/0433/0433_rtdata_canonical_success.tsv new file mode 100644 index 000000000..bfee0a9c1 --- /dev/null +++ b/processed_data/0433/0433_rtdata_canonical_success.tsv @@ -0,0 +1,212 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0433_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) +0433_00002 C5H9N3 0.6 C1=C(NC=N1)CCN InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) NTYJJOPFIAHURM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) 2-arylethylamines (CHEMONTID:0004253) +0433_00003 C10H19N3O5 0.6 C(CCN)CC(C(=O)O)NC(=O)C(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) OAMLVOVXNKILLQ-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) Dipeptides (CHEMONTID:0004830) +0433_00004 C6H14N2O3 0.6 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) +0433_00005 C6H11N3O 0.6 C1=C(NC=N1)CC(CO)N InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9) ZQISRDCJNBUVMM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0433_00006 C5H12N2O2 0.6 C(CC(C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) AHLPHDHHMVZTML-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) +0433_00007 C6H14N2O2 0.6 C(CCN)CC(C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) KDXKERNSBIXSRK-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) +0433_00008 C2H7NO2S 0.7 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) +0433_00009 C4H9NO2 0.7 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) +0433_00010 C8H12N2O2 0.7 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) +0433_00011 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) +0433_00012 C4H9NO2 0.7 CCC(C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QWCKQJZIFLGMSD-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) +0433_00013 C6H14NO8P 0.7 C(C1C(C(C(C(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) XHMJOUIAFHJHBW-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) +0433_00014 C7H14N2O4S 0.7 C(CSCC(C(=O)O)N)C(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) ILRYLPWNYFXEMH-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) +0433_00015 C7H8N2O 0.7 CNC(=O)C1=CN=CC=C1 InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10) ZYVXHFWBYUDDBM-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) +0433_00016 C10H14N5O8P 0.7 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) +0433_00017 C4H9NO2 0.7 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) +0433_00018 C9H13NO3 0.7 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) +0433_00019 C5H11N3O2 0.7 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) +0433_00020 C10H14N5O7P 0.7 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) +0433_00021 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) +0433_00022 C5H11NO2 0.7 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) +0433_00023 C11H15N5O4 0.7 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) +0433_00024 C9H14N4O3 0.7 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) +0433_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) +0433_00026 C6H14O6 0.7 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) +0433_00027 C7H11N3O2 0.7 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) +0433_00028 C3H7NO3 0.7 C(C(C(=O)O)N)O InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) MTCFGRXMJLQNBG-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) +0433_00029 C5H9NO2 0.7 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) ONIBWKKTOPOVIA-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) +0433_00030 C7H12N2O3 0.7 C1CC(N(C1)C(=O)CN)C(=O)O InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12) KZNQNBZMBZJQJO-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) Dipeptides (CHEMONTID:0004830) +0433_00031 C4H9NO5S 0.7 C(CS(=O)(=O)O)C(C(=O)O)N InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10) VBOQYPQEPHKASR-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) +0433_00032 C6H9N3O2 0.7 C1=C(NC=N1)CC(C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) HNDVDQJCIGZPNO-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) +0433_00033 C8H20NO6P 0.7 C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3 SUHOQUVVVLNYQR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) NA (NA) NA (NA) +0433_00034 C5H11NO2 0.7 C[N+](C)(C)CC(=O)[O-] InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 KWIUHFFTVRNATP-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) +0433_00035 C2H7N3 0.7 CN=C(N)N InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5) CHJJGSNFBQVOTG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Guanidines (CHEMONTID:0000375) NA (NA) NA (NA) +0433_00036 C4H9NO3 0.7 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) +0433_00037 C6H14O6 0.7 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) +0433_00038 C6H14O6 0.7 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) +0433_00039 C5H12O5 0.7 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) +0433_00040 C4H9NO2S 0.7 CSCC(C(=O)O)N InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) IDIDJDIHTAOVLG-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) +0433_00041 C5H9NO4 0.7 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) WHUUTDBJXJRKMK-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) +0433_00042 C7H14N2O4 0.7 C(CC(C(=O)O)N)CC(C(=O)O)N InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) GMKMEZVLHJARHF-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) +0433_00043 C6H13O9P 0.7 C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13) NBSCHQHZLSJFNQ-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) +0433_00044 C4H9NO3 0.7 CC(C(C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) AYFVYJQAPQTCCC-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) +0433_00045 C8H15NO6 0.7 CC(=O)NC1C(C(C(OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11) OVRNDRQMDRJTHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0433_00046 C8H15NO6 0.7 CC(=O)NC1C(C(C(OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11) OVRNDRQMDRJTHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) removed another duplicate entry +0433_00047 C9H14N3O8P 0.7 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18) IERHLVCPSMICTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) +0433_00048 C11H19NO9 0.7 CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19) SQVRNKJHWKZAKO-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) Sugar amino acids and derivatives (CHEMONTID:0001366) +0433_00049 C6H13N3O3 0.7 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) +0433_00050 C3H9N 0.7 CN(C)C InChI=1S/C3H9N/c1-4(2)3/h1-3H3 GETQZCLCWQTVFV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Tertiary amines (CHEMONTID:0002452) Trialkylamines (CHEMONTID:0002239) +0433_00051 C7H11N3O2 0.7 CN1C=NC=C1CC(C(=O)O)N InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12) JDHILDINMRGULE-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) +0433_00052 C2H7NO3S 0.7 C(CS(=O)(=O)O)N InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) XOAAWQZATWQOTB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfonic acids and derivatives (CHEMONTID:0004434) Organosulfonic acids and derivatives (CHEMONTID:0000270) Organosulfonic acids (CHEMONTID:0001179) NA (NA) +0433_00053 C12H22O11 0.7 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) +0433_00054 C4H9NO2 0.7 CCC(C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QWCKQJZIFLGMSD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and 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Purines and purine derivatives (CHEMONTID:0000245) NA (NA) NA (NA) +0433_00089 C9H12N2O5 1.3 C1C(C(OC1N2C=CC(=O)NC2=O)CO)O InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15) MXHRCPNRJAMMIM-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) +0433_00090 C6H13NO2 1.4 CCCCC(C(=O)O)N InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) LRQKBLKVPFOOQJ-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) +0433_00091 C5H9NO3S 1.4 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) +0433_00092 C6H5NO3 1.4 C1=CC(=O)NC=C1C(=O)O InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) BLHCMGRVFXRYRN-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) +0433_00093 C10H13N5O5 1.5 C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N 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) +0433_00094 C10H12N4O5 1.5 C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18) UGQMRVRMYYASKQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0433_00095 C9H10N2O3 1.6 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) +0433_00096 C10H12N2O 1.6 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 QZAYGJVTTNCVMB-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) +0433_00097 C10H12N2O 1.6 CN1C(CCC1=O)C2=CN=CC=C2 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 UIKROCXWUNQSPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) +0433_00098 C9H13NO2 1.7 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) +0433_00099 C10H12N4O4 1.7 C1C(C(OC1N2C=NC3=C2N=CNC3=O)CO)O InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) VGONTNSXDCQUGY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) Purine 2'-deoxyribonucleosides (CHEMONTID:0002177) NA (NA) NA (NA) +0433_00100 C9H11NO3 1.7 C1=CC=C(C(=C1)CC(C(=O)O)N)O InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13) WRFPVMFCRNYQNR-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) +0433_00101 C10H13N5O4 1.7 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)CO)O InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18) YKBGVTZYEHREMT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) Purine 2'-deoxyribonucleosides (CHEMONTID:0002177) NA (NA) NA (NA) +0433_00102 C10H12N5O6P 1.8 C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) IVOMOUWHDPKRLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) +0433_00103 C10H13N5O4 1.8 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) OIRDTQYFTABQOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0433_00104 C10H12N4O6 1.9 C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19) UBORTCNDUKBEOP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0433_00105 C12H13N5O3 2 C1C(C(OC1N2C=NC3=C2N=CN4C3=NC=C4)CO)O InChI=1S/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2 XQQIMTUYVDUWKJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) NA (NA) NA (NA) removed another duplicate entry +0433_00106 C5H9NO 2.1 C1CCNC(=O)C1 InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7) XUWHAWMETYGRKB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Piperidinones (CHEMONTID:0001581) NA (NA) NA (NA) +0433_00107 C10H14N2O5 2.2 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) +0433_00108 C7H8N4O3 2.2 CN1C2=C(C(=O)N(C(=O)N2)C)NC1=O InChI=1S/C7H8N4O3/c1-10-4-3(8-6(10)13)5(12)11(2)7(14)9-4/h1-2H3,(H,8,13)(H,9,14) UARKDOLETOEBCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0433_00109 C4H10O3PS 2.3 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) +0433_00110 C6H8N2O2 2.3 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) +0433_00111 C7H9N5 2.4 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) +0433_00112 C7H10O4 2.5 CC(=O)CC(=O)CCC(=O)O InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11) WYEPBHZLDUPIOD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Medium-chain keto acids and derivatives (CHEMONTID:0001415) NA (NA) NA (NA) +0433_00113 C9H13NO 2.6 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) +0433_00114 C7H8N4O3 2.6 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) +0433_00115 C6H11NO3S 2.6 CSCCC(C(=O)O)NC=O InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10) PYUSHNKNPOHWEZ-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) +0433_00116 C9H17NO5 2.7 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) +0433_00117 C8H15N7O2S3 2.7 C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14) XUFQPHANEAPEMJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Thiazoles (CHEMONTID:0000095) 2,4-disubstituted thiazoles (CHEMONTID:0002634) NA (NA) +0433_00118 C5H8O4 2.8 CCOC(=O)CC(=O)O InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7) HGINADPHJQTSKN-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) +0433_00119 C13H22N4O3S 2.8 CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 VMXUWOKSQNHOCA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0433_00120 C14H22N2O3 2.8 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0433_00121 C11H12N2O2 3 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) +0433_00122 C16H28N4O4S 3.3 C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)O)N)NC(=O)N2 InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24) BAQMYDQNMFBZNA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Biotin and derivatives (CHEMONTID:0000244) NA (NA) NA (NA) NA (NA) +0433_00123 C7H13NO3 3.4 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) +0433_00124 C13H16N2O5 3.4 C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20) YZQCXOFQZKCETR-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) Dipeptides (CHEMONTID:0004830) +0433_00125 C10H12N2 3.4 C1=CC=C2C(=C1)C(=CN2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0433_00126 C6H10O2 3.5 CC1CCCC(=O)O1 InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3 RZTOWFMDBDPERY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Delta valerolactones (CHEMONTID:0001244) NA (NA) NA (NA) +0433_00127 C7H12O3 3.6 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) +0433_00128 C7H7NO 3.6 C1=CC=C(C=C1)C(=O)N InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) KXDAEFPNCMNJSK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) NA (NA) +0433_00129 C8H6O4 3.8 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) +0433_00130 C12H14N2O3 3.8 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) +0433_00131 C9H9NO3 3.9 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) +0433_00132 C12H14N2O2 4 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) +0433_00133 C16H18O9 4 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) +0433_00134 C10H7NO2 4.1 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) +0433_00135 C8H10N4O3 4.1 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) +0433_00136 C11H15N5O3S 4.3 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) +0433_00137 C6H10O2 4.3 CCC1CCC(=O)O1 InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3 JBFHTYHTHYHCDJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0433_00138 C9H8O4 4.5 C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) QAIPRVGONGVQAS-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) +0433_00139 C10H11NO3 4.6 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) +0433_00140 C15H14O6 5.2 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) +0433_00141 C10H16N2O3S 5.3 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) +0433_00142 C17H21N4O9P 5.3 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) +0433_00143 C17H22N2O 5.8 CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 HCFDWZZGGLSKEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzylethers (CHEMONTID:0002542) NA (NA) NA (NA) +0433_00144 C12H11N7 5.8 C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) FNYLWPVRPXGIIP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) NA (NA) NA (NA) NA (NA) +0433_00145 C14H18N2O5 5.9 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) +0433_00146 C17H20N4O6 6.2 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) AUNGANRZJHBGPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0433_00147 C11H13NO3 6.4 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) +0433_00148 C11H11NO3 6.4 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) +0433_00149 C16H18N6O4 6.7 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) +0433_00150 C11H13NO2 7.1 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) +0433_00151 C8H14O4 7.2 C(CCCC(=O)O)CCC(=O)O InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) TYFQFVWCELRYAO-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) +0433_00152 C13H16N2O2 7.4 CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) DRLFMBDRBRZALE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0433_00153 C11H14N2O 7.4 C1=CC=C2C(=C1)C(=CN2)CC(CO)N InChI=1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2 UDQCRUSSQAXPJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0433_00154 C14H6O8 8.3 C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H AFSDNFLWKVMVRB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tannins (CHEMONTID:0000238) Hydrolyzable tannins (CHEMONTID:0001710) NA (NA) NA (NA) +0433_00155 C9H11NO2 8.4 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) +0433_00156 C28H34O15 8.7 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 QUQPHWDTPGMPEX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0433_00157 C11H11NO2 9.2 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) +0433_00158 C16H21NO2 9.2 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 AQHHHDLHHXJYJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0433_00159 C11H9NO2 9.3 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) +0433_00160 C9H16O4 9.3 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) +0433_00161 C17H21NO 9.5 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) +0433_00162 C18H25NO 9.5 CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3 MKXZASYAUGDDCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0433_00163 C8H7NO 9.8 C1=CC=C2C(=C1)C(=CN2)O InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H PCKPVGOLPKLUHR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0433_00164 C10H12O3 9.9 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) +0433_00165 C15H10O4 9.9 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H ZQSIJRDFPHDXIC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflav-2-enes (CHEMONTID:0002901) Isoflavones (CHEMONTID:0000494) NA (NA) +0433_00166 C17H19N3O3S 10.3 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) SUBDBMMJDZJVOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) Sulfinylbenzimidazoles (CHEMONTID:0001891) NA (NA) NA (NA) +0433_00167 C10H10O3 10.4 COC1=CC=C(C=C1)C=CC(=O)O InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12) AFDXODALSZRGIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0433_00168 C15H10O6 10.8 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) +0433_00169 C27H38N2O4 10.8 CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 SGTNSNPWRIOYBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylbutylamines (CHEMONTID:0000014) NA (NA) NA (NA) +0433_00170 C15H14O5 10.9 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) +0433_00171 C15H10O5 11 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H TZBJGXHYKVUXJN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflav-2-enes (CHEMONTID:0002901) Isoflavones (CHEMONTID:0000494) NA (NA) +0433_00172 C19H24N2 11.4 CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 BCGWQEUPMDMJNV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0433_00173 C21H30O5 11.4 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O InChI=1S/C21H30O5/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/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 JYGXADMDTFJGBT-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) +0433_00174 C15H10O6 11.6 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) +0433_00175 C10H12O2 11.7 CCC(C1=CC=CC=C1)C(=O)O InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12) OFJWFSNDPCAWDK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0433_00176 C10H14O 12.5 CC1=CCC(CC1=O)C(=C)C InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3 ULDHMXUKGWMISQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Menthane monoterpenoids (CHEMONTID:0001401) NA (NA) +0433_00177 C11H20O4 12.6 C(CCCCC(=O)O)CCCCC(=O)O InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15) LWBHHRRTOZQPDM-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) +0433_00178 C21H30O4 12.8 CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3 WHBHBVVOGNECLV-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) +0433_00179 C21H30O3 13.2 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) +0433_00180 C14H14O3 13.4 CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CMWTZPSULFXXJA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0433_00181 C19H26O2 13.5 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) +0433_00182 C20H24O2 13.7 CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 BFPYWIDHMRZLRN-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) +0433_00183 C21H30O3 13.9 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) +0433_00184 C12H22O4 13.9 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) TVIDDXQYHWJXFK-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) +0433_00185 C22H28O3 14 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) +0433_00186 C12H24O3 14.2 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) +0433_00187 C19H28O2 14.5 CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C InChI=1S/C19H28O2/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/h3,13-16,20H,4-11H2,1-2H3 FMGSKLZLMKYGDP-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) +0433_00188 C21H30O3 14.5 CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3 DBPWSSGDRRHUNT-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) +0433_00189 C19H28O2 14.8 CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C InChI=1S/C19H28O2/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/h12,14-16H,3-11H2,1-2H3 RAJWOBJTTGJROA-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) +0433_00190 C26H45NO7S 14.9 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34) WBWWGRHZICKQGZ-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) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0433_00191 C13H24O4 15 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) +0433_00192 C26H43NO6 15.6 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) +0433_00193 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) +0433_00194 C13H18O2 16 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) +0433_00195 C19H30O2 16.2 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) +0433_00196 C22H27NO2 16.2 CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5 InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3 POZRVZJJTULAOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) NA (NA) NA (NA) +0433_00197 C26H45NO6S 16.3 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) AWDRATDZQPNJFN-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) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0433_00198 C24H38O4 16.4 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(C4)O)C)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/h14-19,22,25H,4-13H2,1-3H3,(H,27,28) DXOCDBGWDZAYRQ-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) +0433_00199 C12H24O3 16.5 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) +0433_00200 C34H38N4O6 16.7 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) +0433_00201 C36H38N4O8 17 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) +0433_00202 C18H39NO2 18 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) +0433_00203 C24H40O4 18 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/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/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) RUDATBOHQWOJDD-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) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0433_00204 C30H46O4 18.9 CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) MPDGHEJMBKOTSU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0433_00205 C20H28O2 20 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) +0433_00206 C30H50O2 20.2 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)CO InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3 XUARCIYIVXVTAE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0433_00207 C20H28O2 20.3 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) +0433_00208 C20H28O 20.3 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3 NCYCYZXNIZJOKI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Retinoids (CHEMONTID:0001606) NA (NA) NA (NA) +0433_00209 C34H38N4O4 20.7 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) +0433_00210 C27H44O2 21.7 CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3 YIKKMWSQVKJCOP-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) +0433_00211 C27H44O 25 CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C InChI=1S/C27H44O/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/h17-19,22-25H,6-16H2,1-5H3 NYOXRYYXRWJDKP-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) diff --git a/processed_data/0433/0433_rtdata_isomeric_failed.tsv b/processed_data/0433/0433_rtdata_isomeric_failed.tsv new file mode 100644 index 000000000..3860ef514 --- /dev/null +++ b/processed_data/0433/0433_rtdata_isomeric_failed.tsv @@ -0,0 +1,98 @@ +id name formula rt smiles.std status inchi.std inchikey.std +0433_00001 C4H11NO2 0.6 missing SMILES +0433_00002 C5H9N3 0.6 missing SMILES +0433_00008 C2H7NO2S 0.7 missing SMILES +0433_00009 C4H9NO2 0.7 missing SMILES +0433_00010 C8H12N2O2 0.7 missing SMILES +0433_00015 C7H8N2O 0.7 missing SMILES +0433_00017 C4H9NO2 0.7 missing SMILES +0433_00018 C9H13NO3 0.7 missing SMILES +0433_00019 C5H11N3O2 0.7 missing SMILES +0433_00022 C5H11NO2 0.7 missing SMILES +0433_00025 C3H7NO2 0.7 missing SMILES +0433_00030 C7H12N2O3 0.7 missing SMILES +0433_00034 C5H11NO2 0.7 missing SMILES +0433_00035 C2H7N3 0.7 missing SMILES +0433_00040 C4H9NO2S 0.7 missing SMILES +0433_00042 C7H14N2O4 0.7 missing SMILES +0433_00050 C3H9N 0.7 missing SMILES +0433_00052 C2H7NO3S 0.7 missing SMILES +0433_00055 C3H9NO 0.7 missing SMILES +0433_00056 C10H19N5O7 0.7 missing SMILES +0433_00058 C4H4N2O2 0.7 missing SMILES +0433_00061 C4H6N4O 0.7 missing SMILES +0433_00064 C5H5N5 0.8 missing SMILES +0433_00065 C4H7NO3 0.8 missing SMILES +0433_00067 C6H7N5 0.9 missing SMILES +0433_00068 C7H5NO4 0.9 missing SMILES +0433_00069 C6H5NO2 0.9 missing SMILES +0433_00070 C10H12N2O4 1 missing SMILES +0433_00071 C6H13NO2 1 missing SMILES +0433_00074 C5H11NO2 1 missing SMILES +0433_00075 C8H11NO2 1 missing SMILES +0433_00076 C6H5NO2 1 missing SMILES +0433_00080 C6H13NO2 1.2 missing SMILES +0433_00082 C10H12N5O6P 1.2 missing SMILES +0433_00083 C8H11NO 1.2 missing SMILES +0433_00085 C6H7N5 1.3 missing SMILES +0433_00086 C4H7NO 1.3 missing SMILES +0433_00087 C8H10NO6P 1.3 missing SMILES +0433_00088 C5H4N4 1.3 missing SMILES +0433_00092 C6H5NO3 1.4 missing SMILES +0433_00095 C9H10N2O3 1.6 missing SMILES +0433_00096 C10H12N2O 1.6 missing SMILES +0433_00098 C9H13NO2 1.7 missing SMILES +0433_00100 C9H11NO3 1.7 missing SMILES +0433_00106 C5H9NO 2.1 missing SMILES +0433_00108 C7H8N4O3 2.2 missing SMILES +0433_00109 C4H10O3PS 2.3 missing SMILES +0433_00110 C6H8N2O2 2.3 missing SMILES +0433_00111 C7H9N5 2.4 missing SMILES +0433_00112 C7H10O4 2.5 missing SMILES +0433_00114 C7H8N4O3 2.6 missing SMILES +0433_00118 C5H8O4 2.8 missing SMILES +0433_00120 C14H22N2O3 2.8 missing SMILES +0433_00123 C7H13NO3 3.4 missing SMILES +0433_00125 C10H12N2 3.4 missing SMILES +0433_00126 C6H10O2 3.5 missing SMILES +0433_00127 C7H12O3 3.6 missing SMILES +0433_00128 C7H7NO 3.6 missing SMILES +0433_00129 C8H6O4 3.8 missing SMILES +0433_00131 C9H9NO3 3.9 missing SMILES +0433_00132 C12H14N2O2 4 missing SMILES +0433_00134 C10H7NO2 4.1 missing SMILES +0433_00135 C8H10N4O3 4.1 missing SMILES +0433_00137 C6H10O2 4.3 missing SMILES +0433_00139 C10H11NO3 4.6 missing SMILES +0433_00143 C17H22N2O 5.8 missing SMILES +0433_00144 C12H11N7 5.8 missing SMILES +0433_00148 C11H11NO3 6.4 missing SMILES +0433_00150 C11H13NO2 7.1 missing SMILES +0433_00151 C8H14O4 7.2 missing SMILES +0433_00152 C13H16N2O2 7.4 missing SMILES +0433_00154 C14H6O8 8.3 missing SMILES +0433_00155 C9H11NO2 8.4 missing SMILES +0433_00157 C11H11NO2 9.2 missing SMILES +0433_00158 C16H21NO2 9.2 missing SMILES +0433_00160 C9H16O4 9.3 missing SMILES +0433_00161 C17H21NO 9.5 missing SMILES +0433_00163 C8H7NO 9.8 missing SMILES +0433_00164 C10H12O3 9.9 missing SMILES +0433_00165 C15H10O4 9.9 missing SMILES +0433_00166 C17H19N3O3S 10.3 missing SMILES +0433_00168 C15H10O6 10.8 missing SMILES +0433_00169 C27H38N2O4 10.8 missing SMILES +0433_00170 C15H14O5 10.9 missing SMILES +0433_00171 C15H10O5 11 missing SMILES +0433_00172 C19H24N2 11.4 missing SMILES +0433_00174 C15H10O6 11.6 missing SMILES +0433_00175 C10H12O2 11.7 missing SMILES +0433_00177 C11H20O4 12.6 missing SMILES +0433_00184 C12H22O4 13.9 missing SMILES +0433_00186 C12H24O3 14.2 missing SMILES +0433_00191 C13H24O4 15 missing SMILES +0433_00194 C13H18O2 16 missing SMILES +0433_00199 C12H24O3 16.5 missing SMILES +0433_00200 C34H38N4O6 16.7 missing SMILES +0433_00201 C36H38N4O8 17 missing SMILES +0433_00209 C34H38N4O4 20.7 missing SMILES diff --git a/processed_data/0433/0433_rtdata_isomeric_success.tsv b/processed_data/0433/0433_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..d3397205d --- /dev/null +++ b/processed_data/0433/0433_rtdata_isomeric_success.tsv @@ -0,0 +1,115 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0433_00003 C10H19N3O5 0.6 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) +0433_00004 C6H14N2O3 0.6 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) +0433_00005 C6H11N3O 0.6 C1=C(NC=N1)C[C@@H](CO)N InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 ZQISRDCJNBUVMM-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0433_00006 C5H12N2O2 0.6 C(C[C@@H](C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 AHLPHDHHMVZTML-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) +0433_00007 C6H14N2O2 0.6 C(CCN)C[C@@H](C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 KDXKERNSBIXSRK-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) +0433_00011 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) +0433_00012 C4H9NO2 0.7 CC[C@@H](C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 QWCKQJZIFLGMSD-VKHMYHEASA-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) +0433_00013 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) +0433_00014 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) +0433_00016 C10H14N5O8P 0.7 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) +0433_00020 C10H14N5O7P 0.7 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) +0433_00021 C5H11NO2 0.7 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) +0433_00023 C11H15N5O4 0.7 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) +0433_00024 C9H14N4O3 0.7 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) +0433_00026 C6H14O6 0.7 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) +0433_00027 C7H11N3O2 0.7 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) +0433_00028 C3H7NO3 0.7 C([C@@H](C(=O)O)N)O InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 MTCFGRXMJLQNBG-REOHCLBHSA-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) +0433_00029 C5H9NO2 0.7 C1C[C@H](NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 ONIBWKKTOPOVIA-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) +0433_00031 C4H9NO5S 0.7 C(CS(=O)(=O)O)[C@@H](C(=O)O)N InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/t3-/m0/s1 VBOQYPQEPHKASR-VKHMYHEASA-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) +0433_00032 C6H9N3O2 0.7 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 HNDVDQJCIGZPNO-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) +0433_00033 C8H20NO6P 0.7 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 SUHOQUVVVLNYQR-MRVPVSSYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) NA (NA) NA (NA) +0433_00036 C4H9NO3 0.7 C(CO)[C@@H](C(=O)O)N InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 UKAUYVFTDYCKQA-VKHMYHEASA-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) +0433_00037 C6H14O6 0.7 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-KVTDHHQDSA-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) +0433_00038 C6H14O6 0.7 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- FBPFZTCFMRRESA-GUCUJZIJSA-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) +0433_00039 C5H12O5 0.7 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) +0433_00041 C5H9NO4 0.7 C(CC(=O)O)[C@@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 WHUUTDBJXJRKMK-VKHMYHEASA-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) +0433_00043 C6H13O9P 0.7 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1 NBSCHQHZLSJFNQ-QTVWNMPRSA-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) +0433_00044 C4H9NO3 0.7 C[C@H]([C@@H](C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 AYFVYJQAPQTCCC-GBXIJSLDSA-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) +0433_00045 C8H15NO6 0.7 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 OVRNDRQMDRJTHS-FMDGEEDCSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0433_00046 C8H15NO6 0.7 CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8-/m1/s1 OVRNDRQMDRJTHS-OZRXBMAMSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) removed another duplicate entry +0433_00047 C9H14N3O8P 0.7 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 IERHLVCPSMICTF-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) +0433_00048 C11H19NO9 0.7 CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1 SQVRNKJHWKZAKO-LUWBGTNYSA-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) Sugar amino acids and derivatives (CHEMONTID:0001366) +0433_00049 C6H13N3O3 0.7 C(C[C@@H](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)/t4-/m0/s1 RHGKLRLOHDJJDR-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives 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InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 OIRDTQYFTABQOQ-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0433_00104 C10H12N4O6 1.9 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 UBORTCNDUKBEOP-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0433_00105 C12H13N5O3 2 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN4C3=NC=C4)CO)O InChI=1S/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2/t7-,8+,9+/m0/s1 XQQIMTUYVDUWKJ-DJLDLDEBSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) NA (NA) NA (NA) removed another duplicate entry +0433_00107 C10H14N2O5 2.2 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) +0433_00113 C9H13NO 2.6 C[C@H]([C@H](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/t7-,9-/m1/s1 DLNKOYKMWOXYQA-VXNVDRBHSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0433_00115 C6H11NO3S 2.6 CSCC[C@@H](C(=O)O)NC=O InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 PYUSHNKNPOHWEZ-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) +0433_00116 C9H17NO5 2.7 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) +0433_00117 C8H15N7O2S3 2.7 C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14) XUFQPHANEAPEMJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Thiazoles (CHEMONTID:0000095) 2,4-disubstituted thiazoles (CHEMONTID:0002634) NA (NA) +0433_00119 C13H22N4O3S 2.8 CN/C(=C\[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ VMXUWOKSQNHOCA-UKTHLTGXSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0433_00121 C11H12N2O2 3 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) +0433_00122 C16H28N4O4S 3.3 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)N2 InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1 BAQMYDQNMFBZNA-MNXVOIDGSA-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) +0433_00124 C13H16N2O5 3.4 C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1 YZQCXOFQZKCETR-UWVGGRQHSA-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) +0433_00130 C12H14N2O3 3.8 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) +0433_00133 C16H18O9 4 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) +0433_00136 C11H15N5O3S 4.3 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) +0433_00138 C9H8O4 4.5 C1=CC(=C(C=C1/C=C/C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ QAIPRVGONGVQAS-DUXPYHPUSA-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) +0433_00140 C15H14O6 5.2 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) +0433_00141 C10H16N2O3S 5.3 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) +0433_00142 C17H21N4O9P 5.3 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) +0433_00145 C14H18N2O5 5.9 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) +0433_00146 C17H20N4O6 6.2 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 AUNGANRZJHBGPY-SCRDCRAPSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0433_00147 C11H13NO3 6.4 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) +0433_00149 C16H18N6O4 6.7 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) +0433_00153 C11H14N2O 7.4 C1=CC=C2C(=C1)C(=CN2)C[C@@H](CO)N InChI=1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/t9-/m0/s1 UDQCRUSSQAXPJY-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0433_00156 C28H34O15 8.7 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 QUQPHWDTPGMPEX-QJBIFVCTSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0433_00159 C11H9NO2 9.3 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) +0433_00162 C18H25NO 9.5 CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 MKXZASYAUGDDCJ-NJAFHUGGSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0433_00167 C10H10O3 10.4 COC1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ AFDXODALSZRGIH-QPJJXVBHSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0433_00173 C21H30O5 11.4 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O InChI=1S/C21H30O5/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/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 JYGXADMDTFJGBT-VWUMJDOOSA-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) +0433_00176 C10H14O 12.5 CC1=CC[C@@H](CC1=O)C(=C)C InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1 ULDHMXUKGWMISQ-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Menthane monoterpenoids (CHEMONTID:0001401) NA (NA) +0433_00178 C21H30O4 12.8 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1 WHBHBVVOGNECLV-OBQKJFGGSA-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) +0433_00179 C21H30O3 13.2 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) +0433_00180 C14H14O3 13.4 C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 CMWTZPSULFXXJA-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0433_00181 C19H26O2 13.5 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) +0433_00182 C20H24O2 13.7 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 BFPYWIDHMRZLRN-SLHNCBLASA-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) +0433_00183 C21H30O3 13.9 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) +0433_00185 C22H28O3 14 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) +0433_00187 C19H28O2 14.5 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C InChI=1S/C19H28O2/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/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 FMGSKLZLMKYGDP-USOAJAOKSA-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) +0433_00188 C21H30O3 14.5 CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 DBPWSSGDRRHUNT-CEGNMAFCSA-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) +0433_00189 C19H28O2 14.8 C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C InChI=1S/C19H28O2/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/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 RAJWOBJTTGJROA-WZNAKSSCSA-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) +0433_00190 C26H45NO7S 14.9 C[C@H](CCC(=O)NCCS(=O)(=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/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 WBWWGRHZICKQGZ-HZAMXZRMSA-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) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +0433_00192 C26H43NO6 15.6 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) +0433_00193 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) +0433_00195 C19H30O2 16.2 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) +0433_00196 C22H27NO2 16.2 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5 InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 POZRVZJJTULAOH-LHZXLZLDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) NA (NA) NA (NA) +0433_00197 C26H45NO6S 16.3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 AWDRATDZQPNJFN-VAYUFCLWSA-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) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0433_00198 C24H38O4 16.4 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)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/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1 DXOCDBGWDZAYRQ-AURDAFMXSA-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) +0433_00202 C18H39NO2 18 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) +0433_00203 C24H40O4 18 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(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/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/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 RUDATBOHQWOJDD-BSWAIDMHSA-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) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0433_00204 C30H46O4 18.9 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 MPDGHEJMBKOTSU-YKLVYJNSSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0433_00205 C20H28O2 20 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-XFYACQKRSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Retinoids (CHEMONTID:0001606) NA (NA) NA (NA) +0433_00206 C30H50O2 20.2 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1 XUARCIYIVXVTAE-ZAPOICBTSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0433_00207 C20H28O2 20.3 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) +0433_00208 C20H28O 20.3 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ NCYCYZXNIZJOKI-OVSJKPMPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Retinoids (CHEMONTID:0001606) NA (NA) NA (NA) +0433_00210 C27H44O2 21.7 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1 YIKKMWSQVKJCOP-ABXCMAEBSA-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) +0433_00211 C27H44O 25 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C InChI=1S/C27H44O/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/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 NYOXRYYXRWJDKP-GYKMGIIDSA-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) diff --git a/processed_data/0433/0433_validation_qspr_outliers.tsv b/processed_data/0433/0433_validation_qspr_outliers.tsv new file mode 100644 index 000000000..4afaf05da --- /dev/null +++ b/processed_data/0433/0433_validation_qspr_outliers.tsv @@ -0,0 +1,7 @@ +id error +0433_00109 5.897337793212231 +0433_00140 5.756892635508652 +0433_00143 4.203242360785684 +0433_00155 4.57998427104475 +0433_00169 4.839764805895033 +0433_00211 4.890107896617881 diff --git a/processed_data/0434/0434_descriptors_canonical_success.tsv b/processed_data/0434/0434_descriptors_canonical_success.tsv new file mode 100644 index 000000000..578d3b85b --- /dev/null +++ b/processed_data/0434/0434_descriptors_canonical_success.tsv @@ -0,0 +1,310 @@ +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 +0434_00001 11.9935980164575 14.00950897769699 -0.36339908439106294 0.07306421892059435 4.835589675100741 7.7395060240610345 0.4 -0.748 111.14525588948014 0 2 1.6799999999999997 5 6 8 1 17 0 0 -1.8250000000000002 3.330625000000001 33.538700000000006 0 1 1 1 1 0 0 1 0 0 0 0 0.4538185094936909 34 67 5 15.590105466466637 1.9487631833083296 8.354002920711498 0 8.354002920711498 4 50.41 0.6666666666666666 0.4 0 0 0 0 2.6207413942088964 2.8284271247461903 0 0 0 0 0 0 0 0 0.447213595499958 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 0 2 0 0 2 0 0 0 0 1 0 0 0 1 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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 +0434_00214 4,20,94,134,163,169,201,226,347,353,454,456,486,508,515,549,550,626,635,640,666,705,727,778,800,856,858,897,948,968,998,999 +0434_00215 20,30,91,94,134,153,185,198,207,231,261,339,436,480,508,511,530,626,680,727,752,773,802,948 +0434_00216 20,94,153,185,391,480,497,508,530,556,626,727,752,778,803,976 +0434_00217 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 +0434_00218 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 +0434_00219 20,31,68,94,96,134,211,265,315,387,442,456,481,487,508,550,626,699,727,887,928,941,968,992 +0434_00220 15,96,134,144,145,153,176,214,280,347,392,405,421,430,480,487,521,523,547,550,580,585,605,611,655,670,678,718,741,778,784,802,813,844,847,892,924,948,968,977,983,1001,1006 +0434_00221 94,96,134,145,182,207,213,231,249,251,278,286,289,308,314,335,395,396,405,421,481,487,496,514,522,525,529,550,613,623,652,678,713,714,750,887,906,968,981,987,999 +0434_00222 105,119,131,134,153,166,184,207,211,220,221,240,245,253,262,310,326,367,390,394,399,400,403,405,411,423,467,489,495,506,508,515,524,525,532,538,576,582,585,596,607,615,616,626,647,658,662,668,697,704,710,746,841,874,892,919,928,934,948,968,1006,1018,1024 +0434_00223 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 +0434_00224 20,62,94,107,118,141,153,185,207,225,231,250,283,293,411,441,481,508,556,626,635,679,727,755,778,826,948,994 +0434_00225 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 +0434_00226 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 +0434_00227 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 +0434_00228 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 +0434_00229 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 +0434_00230 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 +0434_00231 4,20,94,95,134,141,148,177,188,201,226,268,304,347,353,362,469,508,510,515,549,550,551,626,640,666,705,712,727,735,778,825,850,858,931,948,968,990,999 +0434_00232 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 +0434_00233 20,94,96,134,272,383,389,392,421,456,479,487,495,503,508,550,611,626,654,662,673,714,727,757,762,783,786,797,838,896,946,950,968 +0434_00234 20,94,153,391,480,497,508,530,556,626,727,752,778,803,918,976 +0434_00235 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 +0434_00236 20,80,110,144,153,159,198,207,270,298,313,326,353,360,363,366,384,390,407,434,492,493,503,508,516,529,530,535,552,554,626,664,669,681,727,748,751,766,831,886,889,915,917,929,948,977 +0434_00237 20,104,107,134,153,155,199,257,260,270,272,330,333,347,360,372,383,421,425,479,505,508,515,516,522,541,549,550,591,595,633,654,662,704,727,762,778,786,797,812,813,833,843,896,940,948,960,968 +0434_00238 20,68,94,134,170,181,226,260,300,311,347,353,421,440,456,490,496,505,508,515,549,550,626,640,727,742,778,806,812,928,948,968 +0434_00239 64,65,96,134,141,153,173,207,272,326,365,372,383,389,407,479,481,487,503,550,576,603,626,653,654,662,701,714,747,762,778,786,797,812,867,893,896,968,989 +0434_00240 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 +0434_00241 15,16,17,21,35,89,110,118,134,153,170,195,210,215,220,226,245,260,269,311,320,330,335,336,347,350,353,361,369,381,392,399,419,435,438,461,473,476,486,500,508,512,515,529,547,550,555,562,579,588,591,626,640,648,660,661,676,683,719,724,727,734,748,750,753,759,785,787,791,798,811,816,827,863,872,918,935,936,947,948,968,970,974,994,996,1006 +0434_00242 4,15,35,44,73,89,110,128,129,134,153,170,192,197,200,206,210,215,220,226,245,260,264,282,299,303,311,316,320,334,336,347,353,362,369,392,399,405,423,435,444,461,473,486,504,508,512,515,534,540,547,549,550,555,562,575,579,618,624,626,628,636,640,656,657,660,661,683,701,705,709,719,724,727,734,778,785,787,791,793,796,816,863,882,904,936,948,962,968,974,994,1023 +0434_00243 42,134,163,173,177,188,245,328,353,361,461,505,508,515,563,575,577,626,638,640,651,654,656,683,747,748,752,769,774,858,968 +0434_00244 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 +0434_00245 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 +0434_00246 15,20,89,90,137,153,252,339,341,440,463,481,497,508,530,547,569,659,662,664,727,737,772,773,778,820,940,951,998,1008 +0434_00247 15,51,53,63,67,80,96,117,134,153,155,181,206,207,227,229,235,265,292,346,347,390,392,408,487,516,550,577,580,616,626,649,657,705,725,739,764,779,781,790,800,802,813,897,928,935,947,948,968,1019 +0434_00248 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 +0434_00249 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0434_00250 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 +0434_00251 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 +0434_00252 1,11,14,15,24,26,40,60,85,89,94,104,118,134,166,167,168,175,195,220,222,235,237,260,261,292,312,316,337,347,421,445,473,492,496,501,505,515,524,540,549,550,589,596,618,666,686,687,751,763,772,778,792,812,883,903,948,968 +0434_00253 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 +0434_00254 1,12,15,20,26,29,55,60,68,89,129,134,158,222,251,275,276,285,299,315,325,336,350,390,395,467,492,493,499,515,550,566,567,625,626,640,641,676,716,730,733,769,772,799,830,836,873,879,883,908,936,947,948,958,964,968,1008,1011,1022 +0434_00255 96,134,159,251,272,298,319,383,389,479,487,503,536,550,626,640,647,654,662,714,762,786,797,896,897,968 +0434_00256 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 +0434_00257 20,94,96,134,141,145,177,188,304,421,469,487,491,508,510,550,551,626,720,727,741,825,829,850,911,968,1010 +0434_00258 14,34,48,63,116,129,134,153,186,220,260,267,286,299,330,339,347,350,356,367,393,405,421,437,451,458,464,505,506,508,515,542,549,550,560,580,585,596,615,650,662,664,669,681,710,724,744,778,787,797,805,812,819,848,889,924,928,929,939,947,948,968 +0434_00259 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 +0434_00260 20,94,134,141,177,188,213,260,261,304,347,469,505,508,510,549,550,551,626,666,712,720,727,741,778,812,825,850,948,968,980,1013 +0434_00261 2,4,74,112,123,134,144,151,153,182,207,214,228,255,268,270,281,288,306,307,320,327,335,347,377,378,420,430,482,515,522,549,550,568,572,647,670,700,705,706,707,709,711,738,778,786,802,835,844,863,871,884,909,916,941,948,968,990,999 +0434_00262 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 +0434_00263 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 +0434_00264 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 +0434_00265 15,16,17,33,83,89,114,134,245,256,290,335,353,364,394,435,461,499,508,515,523,529,550,560,620,626,640,661,663,676,683,717,733,750,759,801,826,827,874,918,925,936,947,950,968 +0434_00266 1,15,67,96,103,134,144,153,219,254,262,309,310,354,482,487,498,507,513,524,550,612,655,658,670,734,748,778,797,844,847,923,928,948,962,968,969,1006,1022 +0434_00267 5,15,19,20,21,25,26,89,107,117,134,148,153,165,214,222,245,255,267,269,285,288,308,311,315,326,343,351,357,361,399,401,408,450,490,492,499,503,508,513,517,558,566,580,603,614,626,647,656,727,742,744,772,819,836,840,855,898,900,926,936,948,968,996,1014,1022 +0434_00268 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 +0434_00269 80,96,98,134,191,220,245,263,272,366,400,420,483,485,487,508,513,550,605,621,649,654,714,748,756,827,851,899,948,968 +0434_00270 15,20,89,90,94,137,153,252,339,463,480,497,508,530,547,626,664,727,737,752,772,773,778,803,820,951,972,976,998,1008 +0434_00271 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0434_00272 15,20,44,56,58,89,115,134,138,160,220,245,274,302,307,364,454,473,508,512,540,649,660,666,762,871,934,948,968,971,1008 +0434_00273 5,7,14,15,20,21,25,26,45,49,88,89,117,134,148,153,165,214,222,236,245,255,285,288,300,308,315,326,351,357,363,399,408,490,492,499,508,513,547,566,603,614,626,647,656,671,727,742,772,782,816,825,855,898,926,930,948,949,968,1014,1022,1024 +0434_00274 20,22,75,94,107,115,123,126,134,207,260,263,347,349,350,378,421,505,508,515,517,549,550,577,606,626,647,651,708,727,735,778,802,812,820,822,849,948,962,968,1001 +0434_00275 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 +0434_00276 1,14,15,20,26,29,51,68,89,101,134,140,158,161,209,216,222,240,251,267,276,288,315,325,336,350,448,453,467,492,493,499,515,522,550,566,567,577,601,626,640,656,676,716,733,769,772,830,850,855,879,908,909,947,948,968,984,1008,1009,1011,1014,1022 +0434_00277 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0434_00278 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 +0434_00279 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 +0434_00280 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 +0434_00281 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 +0434_00282 15,20,26,44,45,58,60,77,80,89,92,99,136,146,153,159,161,173,175,207,222,229,231,236,243,244,270,276,285,314,318,332,343,360,366,371,382,401,453,479,480,492,499,508,516,530,605,609,618,621,626,655,670,686,690,726,727,746,758,762,769,772,795,802,806,808,818,836,883,922,933,936,941,948,957,964,970,971,983,1009 +0434_00283 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 +0434_00284 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 +0434_00285 7,15,21,25,26,49,60,85,88,89,99,117,134,148,214,222,236,245,255,285,288,308,315,351,357,399,454,469,492,499,508,513,547,566,603,618,626,676,698,742,763,769,772,782,816,877,898,936,948,949,954,968,996,1022 +0434_00286 7,14,15,20,21,25,26,45,49,88,89,117,134,148,158,214,222,236,245,255,285,288,300,308,315,326,351,357,363,399,475,492,499,508,513,547,566,567,568,603,626,647,656,671,727,742,762,772,776,782,816,825,855,898,948,949,968,982,1014,1022 +0434_00287 13,15,25,26,44,53,75,89,104,115,134,144,184,214,222,245,269,274,280,288,292,351,400,458,473,492,499,508,540,547,566,586,626,666,690,696,703,723,757,772,782,783,793,799,818,822,874,936,948,951,968,976,1022 +0434_00288 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0434_00289 15,26,67,75,89,93,104,134,159,201,214,222,245,254,285,288,292,399,400,414,416,440,453,485,492,499,508,540,566,586,609,639,666,676,679,697,698,703,746,757,765,772,780,782,783,851,948,949,951,963,1022 +0434_00290 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 +0434_00291 14,15,20,26,47,56,88,89,134,148,158,186,214,222,245,260,272,280,285,288,300,308,326,357,360,363,399,475,492,499,508,513,559,566,567,568,626,630,647,656,699,727,762,772,776,782,788,825,830,848,855,898,916,928,938,942,948,964,968,982,1014,1022 +0434_00292 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 +0434_00293 15,20,26,44,45,60,80,89,92,99,146,153,159,161,207,222,229,231,236,243,244,270,285,314,343,360,366,371,379,401,414,417,453,479,489,492,499,508,516,530,566,605,609,613,618,621,623,626,655,659,670,674,686,690,726,727,758,762,769,772,793,795,802,806,808,818,851,873,883,936,948,949,952,964,970,971,983,1009,1022 +0434_00294 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 +0434_00295 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 +0434_00296 14,15,17,25,26,38,39,53,89,101,117,121,134,140,161,209,214,216,222,240,255,258,267,282,288,315,354,373,405,448,461,492,499,513,562,566,577,601,610,622,626,656,671,732,742,770,772,782,801,816,825,855,862,909,921,934,939,944,948,949,968,969,973,984,1009,1014,1022 +0434_00297 15,20,26,60,89,94,124,134,153,182,207,222,231,244,245,261,285,288,302,330,338,343,401,453,458,470,480,492,494,499,508,530,533,536,540,586,605,609,618,626,644,655,670,677,678,688,690,726,727,752,762,772,795,802,806,814,818,894,907,921,936,944,948,961,964,983 +0434_00298 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 +0434_00299 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 +0434_00300 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0434_00301 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 +0434_00302 15,20,21,26,58,60,89,94,95,153,207,216,222,231,237,244,261,285,288,330,332,343,382,388,401,453,470,480,492,494,497,499,508,530,586,605,609,618,626,633,655,670,677,688,690,691,726,727,746,752,758,762,772,795,802,806,818,836,933,936,948,961,964,983 +0434_00303 3,14,15,20,26,35,60,89,94,134,135,167,169,179,184,185,193,214,222,238,244,245,285,287,289,321,384,422,423,499,508,513,526,540,556,570,609,626,636,640,654,656,689,696,698,710,711,727,733,769,772,786,790,791,805,819,838,852,855,885,916,920,922,934,936,948,965,968,978,998,1009,1014 +0434_00304 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 +0434_00305 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 +0434_00306 14,15,26,27,35,60,80,89,101,134,135,139,153,157,163,174,176,179,187,193,214,222,260,274,282,285,289,299,321,326,333,377,384,394,457,473,482,488,495,499,518,536,540,572,595,611,616,626,636,654,656,746,747,763,769,772,775,780,786,791,818,843,852,916,920,936,948,951,968,1009,1014 +0434_00307 15,16,20,25,26,36,52,62,92,94,109,134,136,141,148,163,171,211,220,222,237,278,304,345,353,451,484,499,508,514,515,526,531,539,551,576,603,627,645,652,717,762,772,801,803,850,948,951,1022 +0434_00308 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 +0434_00309 13,15,18,25,26,49,60,79,89,101,119,124,134,151,153,169,182,184,188,193,207,214,219,222,231,245,258,285,288,327,340,343,351,400,470,492,494,499,508,513,515,540,547,575,586,618,626,690,696,726,727,729,752,772,778,793,795,802,806,814,818,823,874,883,904,936,944,948,961,968,992 diff --git a/processed_data/0434/0434_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0434/0434_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..c492e54d0 --- /dev/null +++ b/processed_data/0434/0434_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,153 @@ +id bits.on +0434_00002 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 +0434_00003 20,77,94,107,141,153,207,217,231,235,436,481,508,545,626,688,727,771,776,778,789,877,913 +0434_00004 20,77,94,107,141,153,207,217,225,231,409,424,436,458,481,508,545,626,727,771,776,778,789,913,929 +0434_00007 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 +0434_00009 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 +0434_00010 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 +0434_00012 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 +0434_00013 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 +0434_00014 20,94,107,141,153,207,326,455,481,508,576,626,727,776,789,963 +0434_00015 20,45,92,94,107,141,146,153,207,217,223,231,236,240,255,481,485,508,609,626,727,743,776,789 +0434_00016 19,20,65,88,94,107,117,127,134,141,153,195,207,387,395,405,479,481,508,562,626,662,727,776,787,789,866,968,989,1022 +0434_00017 57,84,138,142,153,207,267,292,311,320,326,347,390,429,430,474,508,513,540,576,600,626,700,718,734,763,779,833,877,911,919,921,926,932,948,954,955,994 +0434_00018 20,94,107,141,153,207,217,231,326,348,481,508,566,626,666,727,776,789,890 +0434_00020 22,57,76,89,109,153,173,177,187,197,212,218,235,266,279,347,351,442,461,508,555,562,588,612,626,647,692,719,743,763,936,954,974,982 +0434_00022 19,20,94,107,134,141,153,207,213,247,319,326,387,395,405,481,486,508,524,576,626,686,705,727,741,776,789,925,947,948,968,986,989 +0434_00024 20,94,107,113,141,153,207,231,341,343,429,440,481,508,530,626,702,727,760,767,836,897,940 +0434_00026 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 +0434_00027 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 +0434_00029 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 +0434_00032 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 +0434_00033 20,94,107,141,207,383,481,508,626,634,727,802,948 +0434_00034 20,94,107,116,141,153,207,340,341,353,440,481,508,511,626,727,776,779,789 +0434_00036 20,93,94,107,141,153,202,207,217,231,259,261,341,463,481,508,545,626,642,659,698,704,727,756,771,776,778,789,833,915 +0434_00037 20,94,105,107,113,141,153,207,210,217,231,246,341,440,481,508,530,583,626,727,776,789,940 +0434_00038 22,57,76,89,109,153,173,177,187,235,266,279,347,351,442,461,508,555,562,588,626,647,658,692,719,743,763,864,936,954,974,982,986 +0434_00045 20,94,107,141,153,207,254,481,508,560,626,671,727,776,789,948,994 +0434_00047 15,153,207,268,300,323,326,390,533,538,562,576,580,626,638,701,775,918,944 +0434_00049 15,153,207,323,326,390,533,538,562,576,626,701,702 +0434_00050 15,153,207,300,323,326,390,538,576,626,638,657,674,701,775,880,918,943,944 +0434_00051 15,153,207,300,323,326,390,452,495,538,576,626,701,775,781,918,1018 +0434_00052 20,94,105,107,141,153,207,217,231,261,327,480,481,508,530,583,626,684,727,752,776,789 +0434_00053 20,94,107,141,207,228,365,390,481,500,508,626,715,727,802,948,952 +0434_00054 3,20,70,72,85,89,153,166,263,297,311,326,351,441,442,461,474,492,508,516,527,626,627,643,717,719,727,743,762,790,936,942,948,960,974 +0434_00055 8,15,20,26,89,94,153,178,207,216,243,263,323,326,390,393,413,429,457,461,474,492,508,516,570,576,594,626,691,701,727,750,758,760,762,770,819,829,833,837,848,855,936,948,960,981,1000,1008 +0434_00056 20,51,94,107,141,153,174,207,217,231,270,294,341,353,360,481,504,508,516,545,552,626,643,727,771,776,778,789,986 +0434_00057 7,18,85,89,147,153,200,216,229,260,284,300,311,323,326,347,442,454,461,467,493,554,557,562,582,588,590,617,621,626,628,703,711,719,743,793,835,851,936,956,974 +0434_00058 20,94,107,141,153,207,254,343,437,481,508,524,626,702,727,948,994 +0434_00060 11,15,20,65,94,107,153,207,222,323,326,390,508,538,576,626,646,701,727,880,943,951,978,1015 +0434_00062 11,15,20,65,94,107,153,207,323,326,390,508,533,538,562,576,626,646,701,727,839,941,978,1015 +0434_00063 153,207,300,326,390,538,576,577,626,775,878,918,941 +0434_00064 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 +0434_00066 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 +0434_00067 15,153,177,207,323,326,390,538,576,626,701,729,916 +0434_00069 60,85,87,89,95,143,153,201,207,260,262,300,311,323,326,347,351,359,375,390,402,410,433,442,461,518,523,538,562,576,626,643,668,689,701,719,743,775,802,876,918,936,974,996 +0434_00070 7,22,60,64,85,87,89,133,140,153,176,187,198,260,311,326,347,351,402,410,442,461,467,471,498,523,554,562,626,647,651,658,689,702,719,727,743,755,789,835,888,936,962,974,986,994 +0434_00074 20,94,107,141,207,481,508,551,626,727,802,948,964 +0434_00075 20,138,153,207,266,387,390,434,508,511,526,575,615,626,627,682,700,707,725,727,779,833,919,932,948 +0434_00077 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 +0434_00079 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 +0434_00080 15,20,32,79,89,94,199,233,237,411,438,508,626,662,677,727,772,924 +0434_00083 20,70,85,89,140,153,263,297,311,326,351,442,457,461,474,492,508,510,516,527,548,626,627,643,717,719,727,743,762,790,900,936,948,960,974 +0434_00084 57,76,89,109,134,139,153,159,173,177,197,212,245,266,274,347,351,387,401,405,442,452,460,461,465,481,508,523,524,555,560,588,596,615,626,631,657,681,692,716,719,743,763,765,807,833,874,887,928,936,952,954,968,974,980,997 +0434_00086 57,76,89,109,134,139,153,159,167,169,173,177,197,212,227,236,245,266,277,285,347,351,361,387,401,434,442,452,461,506,508,524,555,569,588,626,630,657,662,692,719,743,763,766,806,874,936,952,954,968,974,980,997 +0434_00087 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 +0434_00088 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 +0434_00091 10,15,20,39,89,94,134,199,201,217,245,264,331,411,462,506,508,540,553,560,617,626,662,677,707,712,727,981,1022 +0434_00092 15,35,57,89,109,127,128,134,139,153,173,245,266,283,314,346,347,405,413,442,452,460,461,465,481,508,523,524,555,560,588,596,615,626,657,687,692,716,743,763,765,814,816,824,833,887,894,924,928,932,936,952,954,964,968,974,980 +0434_00095 1,26,39,46,54,60,63,85,87,89,94,139,153,162,174,177,183,209,229,278,279,282,287,300,311,313,326,347,351,385,410,434,442,450,461,464,471,486,496,499,523,551,555,557,562,626,719,729,732,743,753,829,868,936,974,994,1015 +0434_00101 20,94,107,141,207,228,241,365,481,508,626,727,802,828,948,963 +0434_00102 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 +0434_00103 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 +0434_00110 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 +0434_00112 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 +0434_00114 20,94,107,141,153,188,206,207,217,231,310,363,423,481,508,581,626,727,776,789,881,915,948,992,1015 +0434_00119 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 +0434_00122 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 +0434_00124 19,20,40,94,107,134,141,153,207,270,281,481,482,508,528,550,558,620,626,640,676,727,733,747,776,789,819,947,968,970,989 +0434_00126 29,34,134,153,167,207,227,279,390,474,487,515,516,527,550,586,626,640,647,658,659,667,676,781,792,802,845,867,904,940,948,968,998,1007 +0434_00130 20,41,94,107,141,153,207,228,254,326,365,481,490,508,626,727,802,835,875,948,994 +0434_00133 20,94,107,207,247,370,508,516,626,657,686,727,739,762,797,802,948,960,973 +0434_00134 20,84,94,107,141,145,153,207,228,242,254,294,365,481,508,598,626,727,802,948,994 +0434_00136 15,31,85,89,127,134,139,153,167,169,236,245,277,283,311,314,326,413,430,434,440,442,452,461,506,508,524,569,620,626,657,662,742,764,766,806,814,824,936,952,964,968,974,980 +0434_00139 34,134,153,154,207,224,226,227,279,350,353,369,381,390,476,515,516,539,550,626,640,647,658,659,802,867,904,906,934,940,948,968,998 +0434_00140 20,39,49,94,107,141,153,171,207,266,481,508,527,545,626,727,776,789,802,948 +0434_00142 20,94,211,406,469,486,508,626,627,692,719,727,755,762,850,904,948 +0434_00143 20,62,94,107,141,153,206,207,217,231,481,508,529,545,626,727,771,776,778,789,826,948,994,1017 +0434_00144 20,56,94,107,153,186,207,387,403,508,516,626,647,655,706,727,739,762,797,863,948,960,1006 +0434_00145 67,77,85,89,132,134,137,139,145,153,159,168,197,209,212,245,304,311,315,317,319,326,351,387,390,401,405,422,436,442,461,479,486,508,524,544,582,614,626,631,662,699,704,710,719,743,783,787,804,836,866,936,968,974 +0434_00148 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 +0434_00149 15,73,81,89,116,134,183,245,272,298,332,380,381,385,393,405,419,464,487,508,524,543,550,585,618,651,667,683,686,688,706,725,772,898,905,948,968,1022 +0434_00152 15,19,56,65,89,134,139,146,152,155,168,172,212,251,252,267,269,288,318,319,369,401,405,422,427,436,461,481,486,508,524,525,539,540,547,557,558,566,580,625,626,629,653,678,690,691,711,719,728,741,747,754,755,769,783,816,817,887,936,960,968,974,975,979,990,1009 +0434_00155 15,31,50,64,67,70,85,89,120,127,129,131,132,134,139,153,163,168,245,283,309,311,314,319,326,337,405,413,422,430,442,461,481,486,506,508,524,582,615,626,631,662,669,742,783,791,792,814,824,853,860,868,887,889,936,964,968,974,980 +0434_00156 19,56,65,85,89,134,139,153,155,159,172,197,212,311,319,326,351,387,390,401,405,422,436,442,461,481,486,524,525,558,566,580,625,626,629,653,678,690,710,719,728,743,755,783,887,935,936,960,968,974,975,990 +0434_00159 85,89,96,103,125,132,134,139,153,159,164,197,212,223,245,307,311,319,326,337,351,368,387,388,390,401,405,422,442,461,506,508,524,582,585,626,631,645,662,696,710,719,727,731,743,783,848,867,936,968,974,981,990,1007 +0434_00165 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 +0434_00171 3,20,27,69,134,146,153,191,197,236,249,259,274,341,363,369,400,405,424,428,430,454,469,481,485,488,508,530,570,593,608,614,615,619,651,756,773,780,799,808,812,840,874,883,898,899,915,943,968,983,985,1017 +0434_00172 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 +0434_00174 20,69,101,102,103,114,134,138,144,153,158,207,249,263,270,353,360,363,372,373,384,404,453,461,465,476,497,508,514,516,552,570,581,593,629,657,662,670,685,706,713,746,748,809,837,847,850,881,915,948,968,983,984,989,998,1012 +0434_00178 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 +0434_00181 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 +0434_00182 20,39,49,56,61,63,77,94,107,138,153,207,255,366,401,481,496,508,516,527,626,649,655,687,727,739,802,829,948,981 +0434_00183 20,37,43,56,69,94,107,153,188,207,231,278,330,337,363,387,508,516,536,581,626,655,727,811,850,881,915,948,992,996,1015 +0434_00185 15,18,20,79,80,89,94,107,123,134,137,141,153,159,190,207,217,225,231,245,264,270,276,356,360,366,381,392,409,429,480,481,497,508,510,516,530,545,547,553,562,605,623,626,643,651,662,671,683,719,722,726,727,734,771,773,776,778,789,795,827,835,891,946,981,1003,1008 +0434_00186 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 +0434_00188 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 +0434_00193 20,56,62,94,96,107,134,141,145,153,207,230,270,276,301,421,480,481,487,508,511,516,531,550,558,588,626,655,700,727,731,739,743,776,820,888,907,917,920,950,968,989,992 +0434_00196 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 +0434_00202 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 +0434_00204 19,36,56,57,65,89,105,119,131,134,139,153,155,159,172,173,177,197,207,211,212,219,220,240,245,253,257,262,269,292,300,319,324,347,351,364,367,387,390,394,399,400,401,403,405,411,422,423,436,442,461,467,475,481,486,489,492,506,508,515,522,524,525,532,538,555,558,560,563,566,580,582,585,596,603,607,615,616,622,625,626,629,647,653,655,658,662,668,678,690,691,692,701,710,719,728,746,755,758,763,775,783,841,860,874,887,900,919,934,935,936,948,954,960,968,974,975,980,990,997,1006,1018,1024 +0434_00207 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 +0434_00211 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0434_00213 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 +0434_00217 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 +0434_00222 15,36,105,119,131,134,153,207,211,219,220,240,245,253,262,323,324,326,367,390,394,399,400,403,405,411,423,467,489,506,508,515,522,524,532,538,576,582,585,596,607,615,616,626,647,658,662,668,691,701,710,746,771,775,841,919,934,948,968,1003,1006,1018,1024 +0434_00223 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 +0434_00225 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 +0434_00229 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 +0434_00231 4,20,94,95,134,141,148,177,188,201,226,268,304,347,353,362,469,508,510,515,549,550,551,626,640,666,705,712,727,735,778,825,850,858,931,948,968,990,999 +0434_00235 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 +0434_00236 20,80,110,118,144,153,159,207,270,298,313,326,360,363,366,384,390,407,423,467,482,492,502,508,516,530,535,552,554,626,664,669,681,688,727,748,751,763,831,888,889,915,917,929,948,977 +0434_00239 64,96,134,141,153,207,272,326,365,372,383,389,407,479,481,487,503,550,576,603,626,653,654,662,714,747,762,778,786,797,812,819,845,867,893,896,939,968,989 +0434_00241 15,16,17,21,30,58,89,92,93,134,153,177,195,200,220,226,245,247,260,269,278,279,298,300,321,330,335,337,347,351,353,361,369,381,419,423,438,442,461,471,476,493,500,508,511,515,523,529,533,550,555,557,562,588,591,626,635,640,648,651,661,676,683,691,700,719,748,750,759,785,798,808,811,827,872,918,927,935,936,947,948,968,970,974,994,996,1006,1015 +0434_00242 4,15,23,44,58,73,89,93,128,129,134,153,175,177,197,200,220,241,245,247,260,264,279,290,298,300,303,316,320,321,322,334,337,344,347,351,353,423,442,444,446,456,461,463,471,483,486,493,504,508,511,515,532,533,534,540,549,550,555,557,562,618,626,635,640,651,661,683,686,691,700,705,709,719,720,778,785,787,793,796,808,864,927,936,948,962,968,974,994,1015,1023 +0434_00250 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 +0434_00252 1,11,14,15,26,40,44,52,79,89,94,104,134,167,168,175,222,237,260,261,312,316,337,347,373,421,442,473,481,495,496,505,515,524,540,549,550,561,631,666,686,687,712,746,749,772,778,792,801,805,812,816,850,912,948,960,968,1016 +0434_00253 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 +0434_00254 1,15,26,29,39,60,68,85,89,92,116,134,171,201,222,251,257,276,285,294,315,325,398,415,467,482,494,499,515,550,557,566,591,621,626,634,640,648,676,727,733,748,769,772,811,828,830,879,908,936,939,947,948,963,964,968,979,993,1022 +0434_00257 20,94,96,134,141,145,177,188,304,421,469,487,491,508,510,550,551,626,720,727,741,825,829,850,911,968,1010 +0434_00260 20,94,134,141,177,188,213,260,261,304,347,469,505,508,510,549,550,551,626,666,712,720,727,741,778,812,825,850,948,968,980,1013 +0434_00264 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 +0434_00267 15,20,25,26,36,61,72,85,89,102,129,134,139,141,148,153,205,211,222,233,245,255,305,315,326,350,351,357,358,399,408,413,469,499,508,513,517,523,527,566,603,610,626,640,681,704,727,730,755,766,768,772,774,790,801,819,822,836,852,855,862,898,926,936,948,968,1009,1019,1022 +0434_00270 15,20,89,90,94,117,153,158,229,252,480,497,508,530,547,626,706,724,727,737,752,772,773,778,803,870,951,972,976,1008,1010 +0434_00272 15,20,44,56,58,81,89,115,134,160,220,245,270,274,302,364,454,473,508,512,540,649,660,666,708,762,871,934,948,968,977 +0434_00273 15,20,25,26,36,61,72,82,85,89,129,134,139,141,148,153,222,245,250,255,291,305,311,315,316,326,343,351,357,358,399,408,446,452,499,508,513,566,595,603,626,681,727,755,768,772,801,836,852,855,862,875,888,898,900,926,944,948,968,969,978,1019,1022 +0434_00274 20,21,94,107,115,123,126,134,136,207,257,260,307,347,349,350,421,505,508,515,549,550,553,555,577,606,626,647,651,708,727,735,778,802,812,820,849,879,948,968 +0434_00275 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 +0434_00276 1,15,26,29,55,68,85,89,92,134,180,189,222,240,251,257,267,276,305,315,316,325,341,358,362,398,415,430,467,491,499,515,550,566,574,596,621,626,634,636,640,648,650,676,733,769,772,801,811,830,855,866,879,908,909,913,939,947,948,968,1009,1022 +0434_00278 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 +0434_00279 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 +0434_00281 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 +0434_00282 4,5,15,20,26,35,39,45,49,60,64,76,80,85,87,89,92,99,118,120,146,152,153,159,163,170,180,207,222,228,231,236,243,252,270,281,285,290,314,316,326,351,360,366,368,370,391,401,408,420,424,437,479,499,508,516,524,530,552,594,602,609,626,664,690,726,727,753,758,759,772,802,808,818,860,936,948,949,964,970,976,999,1009 +0434_00283 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 +0434_00284 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 +0434_00285 5,15,25,26,31,49,60,72,85,87,89,131,134,141,148,222,245,255,276,285,291,311,315,351,357,370,399,452,477,499,508,513,566,595,603,608,626,755,768,772,774,801,836,849,875,892,936,944,945,948,968,969,1019,1022 +0434_00286 15,20,25,26,36,72,82,85,89,129,134,141,148,222,245,250,255,271,272,291,305,311,315,316,351,357,358,372,399,446,452,499,508,513,566,568,595,603,626,727,755,762,768,772,801,814,836,855,862,875,900,944,948,968,969,978,1019,1022 +0434_00287 15,25,26,44,85,89,109,134,144,214,222,245,254,274,295,297,311,318,348,351,357,400,472,473,477,494,499,508,540,566,583,586,601,626,654,660,690,692,700,703,755,772,774,787,801,816,818,840,841,894,936,948,963,968,990,1022 +0434_00289 15,26,49,67,85,89,93,103,109,134,147,222,245,254,274,285,294,297,343,348,399,400,424,448,454,472,477,499,508,540,566,586,601,609,632,679,703,739,765,772,780,787,801,841,851,879,908,948,963,969,1022 +0434_00290 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 +0434_00291 15,20,26,36,45,72,82,85,89,118,129,134,148,161,174,200,222,245,247,250,260,271,272,305,311,316,357,358,372,399,409,422,499,508,513,566,568,583,592,606,626,695,727,755,762,772,801,814,848,855,862,879,900,916,928,943,948,964,968,1019,1022 +0434_00293 4,5,15,20,26,45,49,60,76,80,85,87,89,92,99,108,118,146,153,159,163,207,222,228,231,236,243,252,270,281,285,290,314,316,326,340,351,352,360,366,401,402,408,424,437,479,482,499,508,516,524,530,566,609,626,657,690,713,727,753,759,772,777,802,808,818,851,860,879,936,948,964,969,970,976,987,999,1003,1009,1015,1022 +0434_00294 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 +0434_00296 15,17,25,26,39,82,85,89,121,134,180,222,240,255,258,267,282,301,305,311,315,316,328,341,354,358,362,383,405,430,446,461,499,513,566,574,581,593,595,596,622,626,636,732,755,768,772,801,819,836,855,862,863,866,909,913,921,934,944,948,964,968,969,973,1009,1012,1022 +0434_00297 15,20,26,42,60,76,85,87,89,94,134,146,153,156,163,170,182,207,215,222,223,231,245,252,261,285,290,302,316,371,401,424,437,480,499,503,508,530,540,573,594,609,613,626,644,684,690,697,710,727,729,752,759,762,772,801,802,814,818,860,894,909,928,936,944,948,964,973,976,982 +0434_00298 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 +0434_00301 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 +0434_00302 15,20,26,39,60,71,76,85,87,89,94,120,153,163,170,182,207,215,222,223,231,252,261,285,290,316,370,391,398,401,424,437,480,491,499,503,508,530,580,594,602,609,614,626,664,690,697,710,726,727,752,758,759,772,801,802,818,860,909,915,936,948,964,967,972,976 +0434_00303 3,5,11,15,20,26,28,35,60,80,89,94,109,134,167,184,193,213,214,222,224,245,246,272,285,297,311,365,396,405,419,435,491,499,508,513,531,540,552,556,570,582,626,636,651,656,682,687,691,696,723,725,727,733,743,765,772,812,819,838,876,916,934,936,941,948,964,965,968,969,991,998 +0434_00304 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 +0434_00305 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 +0434_00306 5,15,26,27,35,56,60,80,89,101,103,116,123,134,139,153,184,193,213,222,224,246,256,260,274,285,297,311,326,351,365,419,430,432,448,458,473,480,481,482,499,502,526,536,552,556,583,585,586,597,611,616,626,651,656,682,696,699,700,715,747,752,758,772,775,780,799,812,916,936,948,968 +0434_00307 15,16,20,25,26,36,52,62,92,94,109,134,136,141,148,163,171,211,220,222,237,278,304,345,353,451,484,499,508,514,515,526,531,539,551,576,603,627,645,652,717,762,772,801,803,850,948,951,1022 +0434_00309 13,15,25,26,42,49,60,76,85,87,89,119,134,153,169,207,215,222,223,231,237,245,285,295,312,318,351,356,357,377,415,499,503,508,513,515,540,573,583,594,626,660,663,680,690,755,759,760,772,778,801,802,814,818,841,860,890,904,909,928,936,948,956,964,968,976,992,998 diff --git a/processed_data/0434/0434_fingerprints_maccs_canonical_success.tsv b/processed_data/0434/0434_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..8bdbc5a0c --- /dev/null +++ b/processed_data/0434/0434_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,310 @@ +id bits.on +0434_00001 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 +0434_00002 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 +0434_00003 54,82,84,90,91,95,100,104,111,118,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0434_00004 54,82,84,90,91,95,100,104,111,118,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0434_00005 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 +0434_00006 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 +0434_00007 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 +0434_00008 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 +0434_00009 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 +0434_00010 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 +0434_00011 74,85,86,93,95,100,104,115,122,123,132,139,148,149,153,154,155,157,158,159,160,161,164 +0434_00012 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 +0434_00013 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 +0434_00014 53,54,82,84,89,90,95,104,109,111,123,131,139,146,151,153,154,155,156,157,158,159,161,164 +0434_00015 39,40,48,51,54,55,58,60,61,67,69,73,84,88,90,91,95,102,104,106,111,112,123,124,130,131,132,136,139,140,146,147,148,151,153,154,155,156,157,158,159,161,164 +0434_00016 53,54,65,77,79,80,83,84,90,95,96,104,111,120,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,164,165 +0434_00017 29,30,48,49,54,72,74,82,85,86,89,90,93,95,100,102,104,106,109,111,112,115,116,122,124,126,128,130,131,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0434_00018 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 +0434_00019 54,84,90,91,95,104,111,118,123,131,136,139,140,142,146,147,151,154,155,156,157,158,159,161,164 +0434_00020 29,43,48,53,54,57,69,72,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0434_00021 74,85,86,93,122,141,148,149,158,160,161 +0434_00022 54,65,75,77,79,80,83,84,85,90,93,95,96,104,111,116,120,121,122,123,131,137,139,142,144,148,150,151,154,155,156,157,158,159,160,161,162,164,165 +0434_00023 39,40,48,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,106,111,112,124,130,131,132,136,138,139,146,147,148,151,153,155,158,159,161,164 +0434_00024 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 +0434_00025 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 +0434_00026 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 +0434_00027 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 +0434_00028 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 +0434_00029 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 +0434_00030 53,82,84,90,97,100,104,111,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0434_00031 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 +0434_00032 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 +0434_00033 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0434_00034 53,54,80,84,90,92,95,97,104,110,111,117,123,131,132,136,139,142,146,151,154,155,156,157,158,159,161,164 +0434_00035 54,79,82,84,91,92,95,100,104,110,111,117,123,129,131,132,136,138,139,142,146,151,153,154,155,156,157,158,159,161,164 +0434_00036 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0434_00037 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 +0434_00038 29,43,48,53,54,57,69,72,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0434_00039 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 +0434_00040 38,53,54,65,77,79,80,84,98,110,117,120,121,131,133,135,137,142,144,150,151,154,156,158,161,162,163,164,165 +0434_00041 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0434_00042 29,43,48,53,54,69,84,90,95,97,102,104,106,111,112,123,124,130,131,132,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0434_00043 82,84,90,91,100,104,111,118,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0434_00044 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 +0434_00045 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0434_00046 65,80,92,93,97,98,110,117,121,137,142,151,154,156,158,160,161,162,163,164,165 +0434_00047 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0434_00048 30,49,74,85,86,93,95,100,112,115,122,123,132,141,148,149,153,154,155,157,158,159,160,161,164 +0434_00049 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0434_00050 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0434_00051 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0434_00052 54,84,90,91,95,104,111,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0434_00053 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0434_00054 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0434_00055 53,54,57,72,82,89,90,92,95,97,98,104,109,110,112,117,123,127,131,132,133,136,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0434_00056 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 +0434_00057 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 +0434_00058 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0434_00059 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37,43,77,84,106,110,117,131,142,151,154,156,158,161,164 +0434_00077 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 +0434_00078 82,84,90,91,100,104,111,118,123,129,131,132,139,147,151,153,154,155,157,158,159,161,164 +0434_00079 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 +0434_00080 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0434_00081 25,43,77,78,84,93,106,119,131,142,151,156,158,160,161 +0434_00082 54,84,86,88,90,93,95,104,111,115,123,131,139,151,153,154,155,156,157,158,159,160,161,164 +0434_00083 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0434_00084 29,37,38,43,48,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0434_00085 25,43,53,54,66,72,74,77,78,80,84,85,86,89,90,91,93,104,106,112,119,122,123,131,132,136,139,140,142,146,148,149,151,152,154,155,156,157,158,159,160,161,164,166 +0434_00086 29,37,43,48,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0434_00087 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 +0434_00088 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 +0434_00089 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 +0434_00090 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 +0434_00091 37,43,53,54,77,80,89,90,91,92,95,97,98,104,106,110,111,117,120,121,123,127,131,132,136,137,139,140,142,143,146,151,154,156,157,158,159,161,163,164,165 +0434_00092 29,37,38,43,48,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0434_00093 53,65,77,79,83,96,97,104,111,120,121,123,131,132,137,139,142,151,154,155,156,157,159,161,162,164,165 +0434_00094 37,43,53,54,65,77,80,89,92,95,97,98,106,110,113,117,120,121,123,127,131,136,137,139,140,142,143,146,151,154,156,157,159,161,162,163,164,165 +0434_00095 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0434_00096 53,82,84,90,97,100,115,123,131,139,151,153,154,155,157,158,159,160,161,164 +0434_00097 37,43,53,54,77,84,90,91,95,97,104,106,110,111,117,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,161,164 +0434_00098 65,98,104,121,123,132,137,139,154,155,157,159,161,162,163,164,165 +0434_00099 54,84,90,91,95,104,111,118,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0434_00100 75,79,82,83,84,85,90,91,92,95,96,100,110,111,117,118,121,122,123,128,129,131,132,136,137,138,139,142,146,147,148,150,151,153,154,155,156,157,158,159,161,164,165 +0434_00101 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 +0434_00102 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 +0434_00103 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 +0434_00104 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 +0434_00105 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 +0434_00106 65,95,98,121,123,137,139,154,156,157,159,161,162,163,164,165 +0434_00107 54,82,90,91,95,98,100,104,111,118,121,123,129,131,137,139,147,151,153,154,156,157,158,159,161,163,164,165 +0434_00108 37,43,53,77,80,82,89,90,91,92,97,98,100,104,106,110,111,117,120,121,127,131,132,136,137,142,143,147,151,153,154,156,158,159,161,163,164,165 +0434_00109 37,43,53,65,77,80,89,92,97,98,106,110,113,117,120,121,127,131,136,137,142,143,151,154,156,159,161,162,163,164,165 +0434_00110 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 +0434_00111 65,95,97,98,121,123,131,136,137,139,140,144,146,150,154,156,157,159,161,162,163,164,165 +0434_00112 65,77,79,83,96,99,120,121,123,131,137,139,142,151,154,156,157,159,161,162,164,165 +0434_00113 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 +0434_00114 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0434_00115 54,84,95,123,131,139,151,154,156,157,158,159,161,162,163,164,165 +0434_00116 82,84,90,91,100,104,111,118,123,128,129,131,132,139,147,151,153,154,155,157,158,159,161,164 +0434_00117 65,97,98,121,123,137,139,154,157,159,161,162,163,164,165 +0434_00118 54,72,82,84,91,100,104,111,113,127,131,139,143,144,147,150,151,152,153,155,157,158,159,161,162,163,164,165 +0434_00119 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 +0434_00120 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 +0434_00121 54,66,74,93,95,112,123,131,139,141,149,151,154,156,157,158,159,160,161,164 +0434_00122 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 +0434_00123 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 +0434_00124 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0434_00125 25,38,43,65,75,77,79,80,83,84,85,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,131,133,135,137,142,143,148,151,154,156,158,160,161,162,163,164,165 +0434_00126 54,82,86,93,95,100,104,113,115,127,131,132,139,143,151,152,153,155,157,158,159,160,161,162,163,164,165 +0434_00127 29,38,48,57,62,65,69,72,75,77,79,80,82,83,84,85,89,92,95,96,97,98,101,102,105,106,109,110,112,117,120,121,122,124,127,130,131,132,133,135,137,139,140,142,143,146,148,151,152,153,155,156,157,158,159,161,162,163,164,165 +0434_00128 65,80,84,92,97,98,110,117,121,137,142,151,154,156,158,161,162,163,164,165 +0434_00129 25,38,65,75,77,79,80,83,84,85,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,131,133,135,137,142,143,144,148,150,151,154,156,158,160,161,162,163,164,165 +0434_00130 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0434_00131 53,74,84,97,104,111,116,123,131,132,139,149,151,154,155,156,157,158,159,160,161,164 +0434_00132 29,43,48,65,69,89,90,91,95,97,98,102,106,109,112,113,121,124,126,127,130,131,136,137,139,140,143,144,146,148,150,152,153,154,155,156,157,159,160,161,162,163,164,165 +0434_00133 54,92,95,110,117,123,131,136,139,146,149,151,154,156,157,158,159,160,161,164 +0434_00134 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0434_00135 82,84,100,104,111,113,127,131,139,143,147,151,152,153,155,157,158,161,162,163,164,165 +0434_00136 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0434_00137 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 +0434_00138 38,65,77,79,80,83,96,98,105,120,121,137,142,151,156,161,162,163,165 +0434_00139 54,72,82,86,93,95,100,104,113,115,127,131,132,139,143,144,146,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0434_00140 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0434_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 +0434_00142 50,76,99,123,131,136,139,140,146,154,157,159,160,164 +0434_00143 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 +0434_00144 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54,74,79,82,84,90,92,95,100,104,110,111,115,117,123,128,131,132,136,139,142,146,149,151,153,154,155,156,157,158,159,160,161,164 +0434_00183 54,86,88,90,91,93,95,104,110,111,115,116,117,123,131,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0434_00184 89,104,108,109,114,123,126,129,132,136,139,140,146,153,154,155,157,159,160,164 +0434_00185 36,37,43,54,77,79,81,82,83,84,88,90,91,92,95,96,100,101,104,105,106,110,111,117,118,120,121,123,127,128,129,131,132,136,137,138,139,140,142,143,146,147,151,153,154,155,156,157,158,159,161,164,165 +0434_00186 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 +0434_00187 91,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0434_00188 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 +0434_00189 90,91,104,115,116,123,131,132,136,139,140,146,147,154,155,157,159,160,164 +0434_00190 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90,93,104,113,123,126,127,132,139,143,146,147,152,154,155,157,159,160,162,163,164,165 +0434_00257 99,123,139,154,157,159,162,163,164,165 +0434_00258 47,51,59,60,61,64,65,67,73,77,79,81,83,88,90,93,95,96,97,98,102,105,106,111,113,116,120,121,124,125,126,127,132,137,141,142,143,144,145,146,148,149,150,151,152,153,155,156,157,159,160,161,162,163,164,165 +0434_00259 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 +0434_00260 93,99,113,123,126,127,139,143,146,152,154,157,159,160,162,163,164,165 +0434_00261 41,66,72,74,85,86,93,100,108,111,112,113,115,116,118,122,125,126,127,128,129,138,140,141,142,143,144,145,146,147,148,149,150,152,153,155,157,158,159,160,161,162,163,164,165 +0434_00262 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 +0434_00263 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 +0434_00264 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 +0434_00265 53,57,62,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0434_00266 19,74,75,80,85,86,93,100,105,108,111,115,116,118,121,122,125,128,135,137,138,142,144,145,147,148,149,153,155,156,158,160,161,162,163,165 +0434_00267 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 +0434_00268 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 +0434_00269 50,76,99,105,127,136,143,144,145,150,152,154,159,160,162,163,164,165 +0434_00270 14,36,67,81,83,88,90,91,96,104,118,120,123,124,128,129,132,137,139,147,153,154,155,157,159,164,165 +0434_00271 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0434_00272 34,50,76,99,116,127,132,143,149,150,152,154,160,163,164,165 +0434_00273 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 +0434_00274 93,105,113,123,125,126,127,139,143,145,146,149,152,154,157,159,160,162,163,164,165 +0434_00275 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 +0434_00276 17,66,90,91,96,104,105,108,112,113,115,116,118,127,128,129,131,132,139,143,144,145,147,150,152,157,159,160,162,163,164,165 +0434_00277 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0434_00278 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 +0434_00279 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 +0434_00280 82,90,91,104,109,118,123,128,129,131,132,139,146,147,153,154,155,157,159,164 +0434_00281 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 +0434_00282 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0434_00283 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 +0434_00284 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 +0434_00285 26,50,66,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,132,139,143,145,147,149,150,152,154,157,159,160,163,164,165 +0434_00286 26,50,66,72,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,132,136,139,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0434_00287 26,50,66,76,90,96,99,104,105,108,112,115,116,118,127,128,129,132,139,143,145,147,149,150,152,154,157,159,160,163,164,165 +0434_00288 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0434_00289 66,96,105,108,112,115,116,118,127,128,129,132,136,143,145,147,149,150,152,154,159,160,163,164,165 +0434_00290 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 +0434_00291 26,50,66,72,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,132,136,139,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0434_00292 74,115,123,139,141,149,154,155,157,159,160,162,163,164,165 +0434_00293 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0434_00294 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 +0434_00295 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 +0434_00296 17,26,50,57,65,66,71,76,83,90,91,94,96,97,99,102,104,105,108,112,115,116,118,120,121,124,127,128,129,132,137,139,143,144,145,147,149,150,152,157,159,160,161,162,163,164,165 +0434_00297 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 +0434_00298 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 +0434_00299 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 +0434_00300 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0434_00301 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 +0434_00302 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0434_00303 26,50,66,74,76,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0434_00304 50,66,74,76,99,108,112,115,116,118,123,139,141,147,149,150,154,157,159,160,163,164,165 +0434_00305 50,66,74,76,99,108,112,115,116,118,123,139,141,147,149,150,154,157,159,160,163,164,165 +0434_00306 26,50,66,74,76,82,90,91,99,104,105,108,109,112,115,116,118,127,128,129,131,132,139,141,143,145,147,149,150,152,153,155,157,159,160,163,164,165 +0434_00307 50,66,74,76,99,108,112,115,116,118,141,147,149,150,154,160,163,164,165 +0434_00308 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 +0434_00309 26,50,66,74,76,90,96,99,104,105,108,112,115,116,118,127,128,129,132,139,141,143,145,147,149,150,152,154,155,157,159,160,163,164,165 diff --git a/processed_data/0434/0434_fingerprints_maccs_isomeric_success.tsv b/processed_data/0434/0434_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..d4ac0c3be --- /dev/null +++ b/processed_data/0434/0434_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,153 @@ +id bits.on +0434_00002 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 +0434_00003 54,82,84,90,91,95,100,104,111,118,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0434_00004 54,82,84,90,91,95,100,104,111,118,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0434_00007 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 +0434_00009 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 +0434_00010 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 +0434_00012 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 +0434_00013 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 +0434_00014 53,54,82,84,89,90,95,104,109,111,123,131,139,146,151,153,154,155,156,157,158,159,161,164 +0434_00015 39,40,48,51,54,55,58,60,61,67,69,73,84,88,90,91,95,102,104,106,111,112,123,124,130,131,132,136,139,140,146,147,148,151,153,154,155,156,157,158,159,161,164 +0434_00016 53,54,65,77,79,80,83,84,90,95,96,104,111,120,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,164,165 +0434_00017 29,30,48,49,54,72,74,82,85,86,89,90,93,95,100,102,104,106,109,111,112,115,116,122,124,126,128,130,131,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0434_00018 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 +0434_00020 29,43,48,53,54,57,69,72,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0434_00022 54,65,75,77,79,80,83,84,85,90,93,95,96,104,111,116,120,121,122,123,131,137,139,142,144,148,150,151,154,155,156,157,158,159,160,161,162,164,165 +0434_00024 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 +0434_00026 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 +0434_00027 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 +0434_00029 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 +0434_00032 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 +0434_00033 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0434_00034 53,54,80,84,90,92,95,97,104,110,111,117,123,131,132,136,139,142,146,151,154,155,156,157,158,159,161,164 +0434_00036 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0434_00037 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 +0434_00038 29,43,48,53,54,57,69,72,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0434_00045 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0434_00047 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0434_00049 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0434_00050 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0434_00051 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0434_00052 54,84,90,91,95,104,111,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0434_00053 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0434_00054 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0434_00055 53,54,57,72,82,89,90,92,95,97,98,104,109,110,112,117,123,127,131,132,133,136,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0434_00056 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 +0434_00057 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 +0434_00058 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0434_00060 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 +0434_00062 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 +0434_00063 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0434_00064 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 +0434_00066 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 +0434_00067 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0434_00069 53,54,57,72,82,89,90,91,98,104,109,123,126,127,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0434_00070 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 +0434_00074 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0434_00075 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 +0434_00077 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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 +0434_00282 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0434_00283 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 +0434_00284 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 +0434_00285 26,50,66,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,132,139,143,145,147,149,150,152,154,157,159,160,163,164,165 +0434_00286 26,50,66,72,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,132,136,139,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0434_00287 26,50,66,76,90,96,99,104,105,108,112,115,116,118,127,128,129,132,139,143,145,147,149,150,152,154,157,159,160,163,164,165 +0434_00289 66,96,105,108,112,115,116,118,127,128,129,132,136,143,145,147,149,150,152,154,159,160,163,164,165 +0434_00290 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 +0434_00291 26,50,66,72,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,132,136,139,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0434_00293 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0434_00294 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 +0434_00296 17,26,50,57,65,66,71,76,83,90,91,94,96,97,99,102,104,105,108,112,115,116,118,120,121,124,127,128,129,132,137,139,143,144,145,147,149,150,152,157,159,160,161,162,163,164,165 +0434_00297 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 +0434_00298 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 +0434_00301 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 +0434_00302 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0434_00303 26,50,66,74,76,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0434_00304 50,66,74,76,99,108,112,115,116,118,123,139,141,147,149,150,154,157,159,160,163,164,165 +0434_00305 50,66,74,76,99,108,112,115,116,118,123,139,141,147,149,150,154,157,159,160,163,164,165 +0434_00306 26,50,66,74,76,82,90,91,99,104,105,108,109,112,115,116,118,127,128,129,131,132,139,141,143,145,147,149,150,152,153,155,157,159,160,163,164,165 +0434_00307 50,66,74,76,99,108,112,115,116,118,141,147,149,150,154,160,163,164,165 +0434_00309 26,50,66,74,76,90,96,99,104,105,108,112,115,116,118,127,128,129,132,139,141,143,145,147,149,150,152,154,155,157,159,160,163,164,165 diff --git a/processed_data/0434/0434_fingerprints_pubchem_canonical_success.tsv b/processed_data/0434/0434_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..a6a0b4b4b --- /dev/null +++ b/processed_data/0434/0434_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,310 @@ +id bits.on +0434_00001 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 +0434_00002 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 +0434_00003 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0434_00004 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0434_00005 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 +0434_00006 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 +0434_00007 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 +0434_00008 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 +0434_00009 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 +0434_00010 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 +0434_00011 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 +0434_00012 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 +0434_00013 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 +0434_00014 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,582,618,640,643,644 +0434_00015 10,11,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,409,415,421,441,444,453,458,459,460,466,529,536,537,567,580,618,638,644 +0434_00016 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0434_00017 10,11,12,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,407,408,412,426,457,541,567,568,572,618,640,660,664 +0434_00018 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 +0434_00019 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,689,690,693,699,705 +0434_00020 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 +0434_00021 10,15,284,286,366,375,391,392,541 +0434_00022 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 +0434_00023 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,460,466,529,644 +0434_00024 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 +0434_00025 10,19,20,21,31,284,285,287,293,309,315,345,349,353,381,407,412,421,426,441,444,453,457 +0434_00026 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 +0434_00027 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 +0434_00028 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 +0434_00029 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 +0434_00030 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 +0434_00031 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 +0434_00032 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 +0434_00033 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 +0434_00034 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 +0434_00035 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,537,541,567,570,603,612,644,646,647,657,660 +0434_00036 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0434_00037 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 +0434_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 +0434_00039 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 +0434_00040 10,11,15,16,17,19,179,181,182,256,257,284,285,286,287,300,333,341,352,356,359,366,367,374,376,377,378,379,380,385,388,390,391,393,394,397,404,417,419,421,438,439,442,443,448,449,450,451,452,454,465,473,483,485,488,492,496,500,505,507,520,522,524,529,531,539,541,546,548,550,556,561,570,573,586,594,597,602,612,614,622,629,637,646,655,658,675 +0434_00041 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0434_00042 10,15,19,20,21,31,284,285,286,287,293,300,309,315,333,339,341,345,346,349,352,353,366,381,394,407,412,421,426,441,444,453,457,529,536,537,567,618,644 +0434_00043 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 +0434_00044 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 +0434_00045 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 +0434_00046 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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 +0434_00066 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 +0434_00067 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 +0434_00068 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 +0434_00069 10,11,12,19,20,21,22,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0434_00070 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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 +0434_00075 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 +0434_00076 15,16,19,286,287,300,376,394,421,452 +0434_00077 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 +0434_00078 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10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,587,618,644 +0434_00083 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0434_00084 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10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,345,346,352,356,358,359,360,366,371,373,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,436,438,439,442,443,446,447,448,450,451,454,465,473,483,485,486,488,489,492,496,500,503,505,507,520,522,524,528,529,531,539,540,541,546,547,548,550,556,561,570,573,577,586,594,597,602,612,614,622,629,637,644,655,658,675 +0434_00139 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,545,549,553,557,565,567,568,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,632,635,638,641,642,644,652,656,660,661,664,665,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,703,709,710,711,715,736,762,778,799,825 +0434_00140 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 +0434_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 +0434_00142 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 +0434_00143 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 +0434_00144 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 +0434_00145 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0434_00146 10,11,12,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,393,394,397,404,407,417,419,421,431,435,436,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,529,531,536,537,539,540,541,546,547,550,553,554,556,557,565,567,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,603,604,608,609,614,619,624,625,629,634,635,641,646,647,657,658,660,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0434_00147 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 +0434_00148 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 +0434_00149 10,11,12,15,16,19,144,146,147,179,181,182,256,257,284,285,286,287,333,334,339,341,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,705,709,710,711 +0434_00150 10,11,15,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,382,385,388,391,393,394,397,400,401,404,407,417,419,421,431,435,436,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,644,646,647,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,694,695,696,703,709,710 +0434_00151 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 +0434_00152 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0434_00153 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 +0434_00154 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0434_00155 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0434_00156 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0434_00157 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 +0434_00158 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,648,651,655,658,674,675 +0434_00159 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0434_00160 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,683,684,685,689,690,691,693,694,697,699,702,705,706,709,710,711,757,820 +0434_00161 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,596,598,600,601,604,608,609,618,619,620,624,634,635,638,641,642,644,656,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,693,699,705,709,710,711,738,801 +0434_00162 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695 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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 +0434_00170 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 +0434_00171 10,11,12,15,16,17,19,20,34,35,144,146,147,256,257,284,285,286,294,300,306,333,341,345,350,352,354,356,358,359,369,371,376,377,380,384,388,391,394,397,404,413,417,419,422,432,438,439,442,443,447,450,451,454,460,473,474,475,476,481,483,485,488,490,496,501,503,507,508,509,532,534,539,540,547,561,587,600,644,655,659,675 +0434_00172 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 +0434_00173 10,11,19,20,21,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,536,580,583,589,618,638,680,681,685,687,688,689,690,693,699,705 +0434_00174 10,11,12,15,16,17,19,20,34,144,147,256,257,284,285,286,287,294,300,302,333,342,345,346,350,352,353,354,356,366,369,371,372,375,376,382,385,391,392,393,394,396,402,406,410,413,417,421,424,433,435,442,444,446,447,450,455,456,465,471,477,491,494,499,503,508,517,521,525,529,536,537,541,542,543,549,550,553,554,557,561,565,566,567,571,574,575,579,580,583,585,587,590,593,595,596,598,600,603,604,605,607,608,609,614,615,616,620,621,624,627,629,633,634,635,637,638,641,642,644,652,655,656,659,660,661,665,667,669,672,673,678,679,680,681,684,685,692,696,703 +0434_00175 10,11,12,15,16,19,20,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,421,431,435,440,442,444,447,452,471,477,491,499,517,521,525,529,536,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,580,583,585,590,593,595,596,598,600,604,605,607,608,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,684,685,689,690,693,697,705,709,710,711,715,778 +0434_00176 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 +0434_00177 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 +0434_00178 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 +0434_00179 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 +0434_00180 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0434_00181 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 +0434_00182 10,11,12,15,16,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,685,709,710 +0434_00183 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,367,369,375,381,391,393,394,407,413,421,441,444,449,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,660 +0434_00184 10,11,19,20,21,284,285,287,309,333,345,347,353,367,375,381,406,407,421,441,444,453,536,582,589,615,618,640,643 +0434_00185 10,11,12,13,15,16,17,19,20,21,34,144,146,147,151,154,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,376,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,561,567,570,580,583,587,593,612,614,618,637,638,644,646,647,655,657,659,680,681,684,685,689,690,693,697,705 +0434_00186 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 +0434_00187 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695,709,711 +0434_00188 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 +0434_00189 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695,709,710 +0434_00190 10,11,12,15,16,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,759,822 +0434_00191 10,11,19,20,179,182,284,285,287,333,340,342,345,347,353,367,375,381,406,421,441,444,453,536,580,583,615,638,680,681,685,690,693,694,706 +0434_00192 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 +0434_00193 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0434_00194 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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 +0434_00197 10,11,15,19,179,180,256,284,285,286,287,300,333,334,345,352,353,356,357,371,372,385,394,417,421,431,435,440,442,444,447,452,465,471,491,494,517,521,525,536,550,553,554,557,565,571,579,580,583,585,593,596,598,600,604,608,609,619,624,634,635,641,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0434_00198 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 +0434_00199 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 +0434_00200 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,392,393,394,397,400,401,404,406,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,619,620,627,629,634,635,638,641,642,644,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0434_00201 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +0434_00202 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 +0434_00203 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 +0434_00204 10,11,12,13,15,16,17,18,19,20,21,22,31,32,144,146,147,151,154,179,180,181,182,184,185,186,191,192,193,200,256,257,258,259,260,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,447,448,450,451,452,454,457,465,471,473,483,485,486,488,489,491,492,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,602,603,604,608,609,612,613,614,615,618,619,622,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,663,664,665,666,669,675,678,679,680,681,682,683,684,689,691,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0434_00205 10,11,19,20,21,284,285,287,309,333,345,353,367,375,381,406,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695,701 +0434_00206 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0434_00207 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 +0434_00208 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 +0434_00209 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 +0434_00210 10,11,19,20,144,147,284,285,287,333,340,342,345,347,353,367,375,381,406,421,441,444,453,536,580,583,615,638,680,681,685,687,690,693 +0434_00211 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0434_00212 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 +0434_00213 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 +0434_00214 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0434_00215 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 +0434_00216 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,699,705 +0434_00217 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 +0434_00218 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 +0434_00219 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,581,583,585,593,596,598,600,601,604,608,609,618,619,620,624,625,634,635,638,639,641,642,644,656,661,665,666,668,669,672,673,674,678,679,680,681,684,685,689,690,693,699,705,709,710,711,759,822 +0434_00220 10,11,12,13,15,16,19,179,180,181,182,186,256,257,258,284,285,286,287,333,334,338,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,385,388,391,392,397,404,406,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,593,595,596,600,601,604,605,608,609,614,615,616,619,620,629,634,635,638,641,642,656,657,658,660,661,665,666,667,669,678,679,680,681,684,689,690,697,698,699,709,710,711,713 +0434_00221 10,11,12,15,16,17,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,300,333,334,341,345,352,356,357,358,359,360,371,372,376,377,378,379,380,385,387,388,389,390,391,394,397,404,417,419,431,432,435,438,439,442,443,447,450,451,454,465,471,473,483,485,486,488,491,496,500,505,507,517,520,521,524,525,531,539,546,548,550,553,556,557,561,565,570,571,573,577,578,579,583,585,586,593,594,596,597,600,602,604,608,609,612,614,619,622,629,634,635,637,641,655,657,658,661,665,666,669,675,678,679,680,684,689,697,709,710,711 +0434_00222 10,11,12,13,15,16,17,19,20,21,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0434_00223 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 +0434_00224 10,11,12,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,689,690,693,697,699,705 +0434_00225 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 +0434_00226 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 +0434_00227 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 +0434_00228 10,11,12,19,20,21,179,180,256,284,285,287,309,333,340,342,345,347,353,356,367,371,372,375,382,383,385,406,407,417,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,615,618,619,620,621,627,631,633,635,638,640,641,642,652,656,661,663,664,665,667,669,678,679,680,681,690,762,825 +0434_00229 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 +0434_00230 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,546,547,550,553,556,557,565,568,571,572,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,664,665,666,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,704,705,709,710,711,713,759,822 +0434_00231 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 +0434_00232 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 +0434_00233 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,644,656,657,658,661,665,666,668,669,672,673,674,678,679,680,681,683,684,685,686,689,690,693,697,698,699,705,709,710,711,713,759,822 +0434_00234 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 +0434_00235 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 +0434_00236 10,11,12,13,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,334,335,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,421,440,444,452,463,529,536,538,541,567,572,580,581,593,594,614,618,638,640,644,646,647,657,660,683,687,709,712 +0434_00237 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,619,620,627,629,634,635,638,641,642,644,646,647,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0434_00238 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,656,661,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,720,736,757,783,799,820 +0434_00239 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,567,571,572,577,578,579,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,689,690,692,697,698,699,700,703,709,710,711,713,759,822 +0434_00240 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 +0434_00241 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0434_00242 10,11,12,13,19,20,21,22,179,180,182,185,186,187,189,193,200,207,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0434_00243 10,11,12,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,259,260,262,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,604,605,607,609,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,688,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,736,741,756,757,762,778,799,804,819,820,825 +0434_00244 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 +0434_00245 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 +0434_00246 10,11,12,15,19,34,35,144,147,284,285,286,287,294,300,333,345,350,352,353,354,369,394,421,440,444,452,536,580,583,593,644,680,684,685,689,693,697,705 +0434_00247 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,386,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0434_00248 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 +0434_00249 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 +0434_00250 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 +0434_00251 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 +0434_00252 10,11,12,13,15,19,179,180,181,182,183,186,187,193,200,256,284,285,286,287,333,334,335,336,339,341,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,619,620,627,635,638,641,642,652,656,657,661,665,667,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,712,713,715,736,756,777,778,780,798,799,801,819,822 +0434_00253 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 +0434_00254 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,568,571,572,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,691,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,841,861,862,867 +0434_00255 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,544,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,641,642,644,652,653,656,657,658,660,661,665,666,668,669,678,679,680,681,684,689,690,697,699,709,710,711,759,822 +0434_00256 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 +0434_00257 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,553,554,557,565,571,574,579,583,585,596,600,604,609,619,620,635,641,661,665,668,669,672,673,678,679,680,689,709,710,711 +0434_00258 10,11,12,13,15,16,19,20,34,144,146,147,179,180,181,182,186,256,257,258,259,260,284,285,286,287,294,300,333,334,341,342,345,346,350,352,353,354,356,357,358,359,366,367,369,371,372,373,374,375,376,377,378,380,382,383,385,387,388,390,391,393,394,397,400,401,404,406,413,415,417,419,431,432,435,436,438,442,443,446,447,448,450,451,454,458,465,466,469,471,473,474,476,477,479,483,485,486,488,489,490,491,492,496,499,500,503,505,507,508,517,520,521,522,524,525,528,531,539,540,541,542,543,546,547,548,549,550,553,556,557,561,565,566,570,571,573,574,575,577,578,579,583,585,586,587,590,593,595,596,597,600,601,604,605,607,608,609,612,614,619,620,627,629,634,635,637,638,639,641,642,644,652,653,655,656,657,658,661,665,666,667,669,675,678,679,680,681,683,684,690,692,703,704,709,710,711,722,743,771,785,806,834 +0434_00259 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 +0434_00260 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,549,553,554,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,619,620,627,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,689,690,709,710,711,715,778 +0434_00261 10,11,12,13,15,16,19,20,21,179,180,186,187,256,258,284,285,286,287,333,334,335,336,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,420,430,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,569,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,619,620,627,631,635,638,641,642,652,656,657,661,663,665,667,669,677,678,679,680,681,684,689,690,692,697,698,699,700,703,709,710,711,712,713,715,736,762,778,799,825 +0434_00262 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 +0434_00263 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0434_00264 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 +0434_00265 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0434_00266 10,11,12,13,15,16,179,180,186,187,214,219,220,256,258,284,285,286,333,334,341,345,346,352,356,357,366,371,372,375,377,378,385,391,392,417,431,435,438,442,447,450,465,471,491,496,503,517,521,525,541,546,547,550,553,557,565,571,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,759,822 +0434_00267 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0434_00268 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 +0434_00269 10,11,12,19,20,179,180,183,186,256,284,285,287,333,334,342,345,353,356,357,371,372,375,385,417,421,431,433,435,442,444,447,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,619,624,635,641,661,665,669,672,673,678,679,680,685,688,689,693,697,705,709,710,711,713,756,819 +0434_00270 10,11,12,19,20,34,35,144,147,284,285,287,294,309,333,345,350,353,354,369,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0434_00271 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 +0434_00272 10,11,12,19,179,183,284,285,287,333,334,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,673,679,680,685,689,709,710,711 +0434_00273 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0434_00274 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,353,356,357,367,371,372,375,381,382,383,385,386,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,549,553,557,565,566,571,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,618,619,620,627,635,638,641,642,652,656,661,665,667,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,714,715,735,736,756,777,778,798,799,819 +0434_00275 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 +0434_00276 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,338,342,345,353,356,357,371,372,375,382,383,385,407,417,418,428,429,431,435,442,447,461,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,689,690,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,840,841,861,862 +0434_00277 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 +0434_00278 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 +0434_00279 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 +0434_00280 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 +0434_00281 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 +0434_00282 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0434_00283 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 +0434_00284 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 +0434_00285 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,841,861,862 +0434_00286 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0434_00287 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,557,572,580,583,600,618,638,641,642,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,819,861 +0434_00288 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 +0434_00289 10,11,12,13,19,20,144,145,179,180,186,187,193,194,284,285,287,333,334,335,336,342,345,353,375,421,433,444,536,580,583,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,861 +0434_00290 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 +0434_00291 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0434_00292 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 +0434_00293 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0434_00294 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 +0434_00295 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 +0434_00296 10,11,12,13,15,19,20,144,145,146,147,151,179,180,183,186,187,193,256,257,284,285,286,287,302,309,333,334,335,336,338,342,345,346,352,353,356,357,359,366,371,373,374,375,377,382,385,388,396,407,417,418,419,421,424,428,429,431,433,435,436,442,443,444,446,447,448,450,455,461,465,471,491,494,499,515,521,524,525,531,536,539,542,546,549,550,554,556,557,559,565,571,574,580,581,583,585,593,596,600,601,607,609,618,620,625,634,635,638,639,641,653,661,665,666,669,672,673,674,678,679,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0434_00297 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,433,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,840,861 +0434_00298 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 +0434_00299 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,260,261,284,285,286,287,300,309,333,334,340,341,342,345,347,352,353,356,357,358,359,367,371,372,375,377,378,381,385,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,465,471,473,483,491,496,503,507,521,524,525,528,531,536,539,540,546,547,549,550,553,556,557,565,571,572,574,575,578,579,580,583,585,586,593,594,596,601,602,604,608,609,614,618,619,620,622,629,634,635,638,639,641,642,644,656,657,658,661,665,666,668,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713 +0434_00300 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 +0434_00301 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 +0434_00302 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0434_00303 10,11,12,13,19,20,21,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,433,435,441,442,444,447,453,491,525,536,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0434_00304 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 +0434_00305 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 +0434_00306 10,11,12,13,19,20,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,431,435,442,447,491,525,557,572,583,600,618,638,641,661,679,680,681,689,690,697,698,699,700,709,710,711,712,713,777,778,798,799,819,820 +0434_00307 10,11,12,13,19,179,183,284,285,287,333,334,335,345,347,353,367,375,417,421,431,435,437,442,444,447,449,491,517,525,554,557,565,583,600,641,661,665,672,679,680,689,697,698,709,710,711,712 +0434_00308 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 +0434_00309 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,554,557,572,580,583,600,618,638,641,642,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,819,840,861 diff --git a/processed_data/0434/0434_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0434/0434_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..feaec2526 --- /dev/null +++ b/processed_data/0434/0434_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,153 @@ +id bits.on +0434_00002 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 +0434_00003 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0434_00004 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0434_00007 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 +0434_00009 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 +0434_00010 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 +0434_00012 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 +0434_00013 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 +0434_00014 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,582,618,640,643,644 +0434_00015 10,11,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,409,415,421,441,444,453,458,459,460,466,529,536,537,567,580,618,638,644 +0434_00016 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0434_00017 10,11,12,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,407,408,412,426,457,541,567,568,572,618,640,660,664 +0434_00018 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 +0434_00020 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 +0434_00022 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 +0434_00024 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 +0434_00026 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 +0434_00027 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 +0434_00029 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 +0434_00032 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 +0434_00033 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 +0434_00034 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 +0434_00036 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0434_00037 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 +0434_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 +0434_00045 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 +0434_00047 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 +0434_00049 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 +0434_00050 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 +0434_00051 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 +0434_00052 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 +0434_00053 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0434_00054 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0434_00055 10,11,12,15,19,20,21,22,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,391,393,394,406,407,421,440,441,444,452,453,463,529,536,538,541,564,567,568,572,580,583,593,606,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,685,687,689,690,691,692,693,696,697,699,702,703,704,705,708 +0434_00056 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 +0434_00057 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 +0434_00058 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 +0434_00060 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 +0434_00062 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 +0434_00063 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 +0434_00064 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 +0434_00066 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 +0434_00067 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 +0434_00069 10,11,12,19,20,21,22,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0434_00070 10,11,12,13,19,20,21,22,23,179,182,186,189,193,196,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0434_00074 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 +0434_00075 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 +0434_00077 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 +0434_00079 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 +0434_00080 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0434_00083 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0434_00084 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0434_00086 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0434_00087 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 +0434_00088 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 +0434_00091 10,11,15,16,19,20,21,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,561,567,580,581,593,594,603,614,618,637,638,644,646,647,648,651,655,660,683,686,687,688 +0434_00092 10,11,12,15,16,19,20,21,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 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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 +0434_00110 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 +0434_00112 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 +0434_00114 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0434_00119 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 +0434_00122 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 +0434_00124 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0434_00126 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,660,661,665,668,669,678,679,680,681,682,684,689,690,692,697,699,700,703,709,710,711,736,799 +0434_00130 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 +0434_00133 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,603,618,644,646,647,657,660 +0434_00134 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 +0434_00136 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0434_00139 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,545,549,553,557,565,567,568,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,632,635,638,641,642,644,652,656,660,661,664,665,668,669,678,679,680,681,682,684,689,690,691,692,697,699,700,702,703,709,710,711,715,736,762,778,799,825 +0434_00140 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 +0434_00142 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 +0434_00143 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 +0434_00144 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 +0434_00145 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0434_00148 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 +0434_00149 10,11,12,15,16,19,144,146,147,179,181,182,256,257,284,285,286,287,333,334,339,341,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,705,709,710,711 +0434_00152 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0434_00155 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0434_00156 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,417,419,432,438,439,442,443,448,450,451,454,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0434_00159 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,646,648,651,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0434_00165 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 +0434_00171 10,11,12,15,16,17,19,20,34,35,144,146,147,256,257,284,285,286,294,300,306,333,341,345,350,352,354,356,358,359,369,371,376,377,380,384,388,391,394,397,404,413,417,419,422,432,438,439,442,443,447,450,451,454,460,473,474,475,476,481,483,485,488,490,496,501,503,507,508,509,532,534,539,540,547,561,587,600,644,655,659,675 +0434_00172 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 +0434_00174 10,11,12,15,16,17,19,20,34,144,147,256,257,284,285,286,287,294,300,302,333,342,345,346,350,352,353,354,356,366,369,371,372,375,376,382,385,391,392,393,394,396,402,406,410,413,417,421,424,433,435,442,444,446,447,450,455,456,465,471,477,491,494,499,503,508,517,521,525,529,536,537,541,542,543,549,550,553,554,557,561,565,566,567,571,574,575,579,580,583,585,587,590,593,595,596,598,600,603,604,605,607,608,609,614,615,616,620,621,624,627,629,633,634,635,637,638,641,642,644,652,655,656,659,660,661,665,667,669,672,673,678,679,680,681,684,685,692,696,703 +0434_00178 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 +0434_00181 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 +0434_00182 10,11,12,15,16,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,685,709,710 +0434_00183 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,367,369,375,381,391,393,394,407,413,421,441,444,449,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,660 +0434_00185 10,11,12,13,15,16,17,19,20,21,34,144,146,147,151,154,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,376,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,561,567,570,580,583,587,593,612,614,618,637,638,644,646,647,655,657,659,680,681,684,685,689,690,693,697,705 +0434_00186 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 +0434_00188 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 +0434_00193 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0434_00196 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 +0434_00202 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 +0434_00204 10,11,12,13,15,16,17,18,19,20,21,22,31,32,144,146,147,151,154,179,180,181,182,184,185,186,191,192,193,200,256,257,258,259,260,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,447,448,450,451,452,454,457,465,471,473,483,485,486,488,489,491,492,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,602,603,604,608,609,612,613,614,615,618,619,622,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,663,664,665,666,669,675,678,679,680,681,682,683,684,689,691,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0434_00207 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 +0434_00211 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0434_00213 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 +0434_00217 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 +0434_00222 10,11,12,13,15,16,17,19,20,21,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0434_00223 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 +0434_00225 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 +0434_00229 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 +0434_00231 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 +0434_00235 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 +0434_00236 10,11,12,13,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,334,335,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,421,440,444,452,463,529,536,538,541,567,572,580,581,593,594,614,618,638,640,644,646,647,657,660,683,687,709,712 +0434_00239 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,567,571,572,577,578,579,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,689,690,692,697,698,699,700,703,709,710,711,713,759,822 +0434_00241 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0434_00242 10,11,12,13,19,20,21,22,179,180,182,185,186,187,189,193,200,207,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0434_00250 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 +0434_00252 10,11,12,13,15,19,179,180,181,182,183,186,187,193,200,256,284,285,286,287,333,334,335,336,339,341,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,619,620,627,635,638,641,642,652,656,657,661,665,667,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,712,713,715,736,756,777,778,780,798,799,801,819,822 +0434_00253 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 +0434_00254 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,568,571,572,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,691,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,841,861,862,867 +0434_00257 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,553,554,557,565,571,574,579,583,585,596,600,604,609,619,620,635,641,661,665,668,669,672,673,678,679,680,689,709,710,711 +0434_00260 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,549,553,554,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,619,620,627,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,689,690,709,710,711,715,778 +0434_00264 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 +0434_00267 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,682,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,820,840,841,861,862 +0434_00270 10,11,12,19,20,34,35,144,147,284,285,287,294,309,333,345,350,353,354,369,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0434_00272 10,11,12,19,179,183,284,285,287,333,334,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,673,679,680,685,689,709,710,711 +0434_00273 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0434_00274 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,353,356,357,367,371,372,375,381,382,383,385,386,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,549,553,557,565,566,571,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,618,619,620,627,635,638,641,642,652,656,661,665,667,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,714,715,735,736,756,777,778,798,799,819 +0434_00275 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 +0434_00276 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,338,342,345,353,356,357,371,372,375,382,383,385,407,417,418,428,429,431,435,442,447,461,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,689,690,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,840,841,861,862 +0434_00278 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 +0434_00279 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 +0434_00281 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 +0434_00282 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0434_00283 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 +0434_00284 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 +0434_00285 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,841,861,862 +0434_00286 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0434_00287 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,557,572,580,583,600,618,638,641,642,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,819,861 +0434_00289 10,11,12,13,19,20,144,145,179,180,186,187,193,194,284,285,287,333,334,335,336,342,345,353,375,421,433,444,536,580,583,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,861 +0434_00290 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 +0434_00291 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0434_00293 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0434_00294 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 +0434_00296 10,11,12,13,15,19,20,144,145,146,147,151,179,180,183,186,187,193,256,257,284,285,286,287,302,309,333,334,335,336,338,342,345,346,352,353,356,357,359,366,371,373,374,375,377,382,385,388,396,407,417,418,419,421,424,428,429,431,433,435,436,442,443,444,446,447,448,450,455,461,465,471,491,494,499,515,521,524,525,531,536,539,542,546,549,550,554,556,557,559,565,571,574,580,581,583,585,593,596,600,601,607,609,618,620,625,634,635,638,639,641,653,661,665,666,669,672,673,674,678,679,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0434_00297 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,433,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,840,861 +0434_00298 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 +0434_00301 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 +0434_00302 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0434_00303 10,11,12,13,19,20,21,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,433,435,441,442,444,447,453,491,525,536,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0434_00304 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 +0434_00305 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 +0434_00306 10,11,12,13,19,20,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,431,435,442,447,491,525,557,572,583,600,618,638,641,661,679,680,681,689,690,697,698,699,700,709,710,711,712,713,777,778,798,799,819,820 +0434_00307 10,11,12,13,19,179,183,284,285,287,333,334,335,345,347,353,367,375,417,421,431,435,437,442,444,447,449,491,517,525,554,557,565,583,600,641,661,665,672,679,680,689,697,698,709,710,711,712 +0434_00309 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,554,557,572,580,583,600,618,638,641,642,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,819,840,861 diff --git a/processed_data/0434/0434_gradient.tsv b/processed_data/0434/0434_gradient.tsv new file mode 100644 index 000000000..5cd2c47f3 --- /dev/null +++ b/processed_data/0434/0434_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/0434/0434_info.tsv b/processed_data/0434/0434_info.tsv new file mode 100644 index 000000000..458b2d6ba --- /dev/null +++ b/processed_data/0434/0434_info.tsv @@ -0,0 +1,2 @@ +id authors name url comment +0434 Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner ROASMI_71 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 Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner diff --git a/processed_data/0434/0434_metadata.tsv b/processed_data/0434/0434_metadata.tsv new file mode 100644 index 000000000..08bbef128 --- /dev/null +++ b/processed_data/0434/0434_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 +0434 Waters XSelect HSS T3 XP L1 150 2.1 2.5 40 0.3 1.1025 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/0434/0434_metadata.yaml b/processed_data/0434/0434_metadata.yaml new file mode 100644 index 000000000..0bf09810d --- /dev/null +++ b/processed_data/0434/0434_metadata.yaml @@ -0,0 +1,20 @@ +id: '0434' +column: + name: Waters XSelect HSS T3 XP + usp.code: L1 + length: 150 + id: 2.1 + particle.size: 2.5 + temperature: 40 + flowrate: 0.3 + t0: 1.1025 +eluent: + A: + h2o: 100 + nh4ac: + value: 5 + unit: mM + B: + meoh: 100 + nh4ac: + unit: mM diff --git a/processed_data/0434/0434_report_canonical.pdf b/processed_data/0434/0434_report_canonical.pdf new file mode 100644 index 000000000..4c4eb0449 Binary files /dev/null and b/processed_data/0434/0434_report_canonical.pdf differ diff --git a/processed_data/0434/0434_report_isomeric.pdf b/processed_data/0434/0434_report_isomeric.pdf new file mode 100644 index 000000000..a3976f708 Binary files /dev/null and b/processed_data/0434/0434_report_isomeric.pdf differ diff --git a/processed_data/0434/0434_rtdata_canonical_success.tsv b/processed_data/0434/0434_rtdata_canonical_success.tsv new file mode 100644 index 000000000..bf07790f3 --- /dev/null +++ b/processed_data/0434/0434_rtdata_canonical_success.tsv @@ -0,0 +1,310 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0434_00001 C5H9N3 1.1 C1=C(NC=N1)CCN InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) NTYJJOPFIAHURM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Primary amines (CHEMONTID:0002450) 2-arylethylamines (CHEMONTID:0004253) +0434_00002 C6H14N2O3 1.1 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) +0434_00003 C5H12N2O2 1.1 C(CC(C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) AHLPHDHHMVZTML-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) +0434_00004 C6H14N2O2 1.1 C(CCN)CC(C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) KDXKERNSBIXSRK-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) +0434_00005 C3H8N2O2 1.1 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) +0434_00006 C4H11NO2 1.2 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) +0434_00007 C10H19N3O5 1.2 C(CCN)CC(C(=O)O)NC(=O)C(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) OAMLVOVXNKILLQ-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) Dipeptides (CHEMONTID:0004830) +0434_00008 C2H7NO2S 1.2 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) +0434_00009 C6H14NO8P 1.2 C(C1C(C(C(C(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) XHMJOUIAFHJHBW-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) +0434_00010 C7H14N2O4S 1.2 C(CSCC(C(=O)O)N)C(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) ILRYLPWNYFXEMH-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) +0434_00011 C4H9NO2 1.2 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) +0434_00012 C9H14N4O3 1.2 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) +0434_00013 C7H11N3O2 1.2 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) +0434_00014 C3H7NO3 1.2 C(C(C(=O)O)N)O InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) MTCFGRXMJLQNBG-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) +0434_00015 C4H9NO5S 1.2 C(CS(=O)(=O)O)C(C(=O)O)N InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10) VBOQYPQEPHKASR-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) +0434_00016 C6H9N3O2 1.2 C1=C(NC=N1)CC(C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) HNDVDQJCIGZPNO-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) +0434_00017 C8H20NO6P 1.2 C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3 SUHOQUVVVLNYQR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) NA (NA) NA (NA) +0434_00018 C4H9NO3 1.2 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) +0434_00019 C7H14N2O4 1.2 C(CC(C(=O)O)N)CC(C(=O)O)N InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) GMKMEZVLHJARHF-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) +0434_00020 C6H13O9P 1.2 C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13) NBSCHQHZLSJFNQ-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) +0434_00021 C3H9N 1.2 CN(C)C InChI=1S/C3H9N/c1-4(2)3/h1-3H3 GETQZCLCWQTVFV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Tertiary amines (CHEMONTID:0002452) Trialkylamines (CHEMONTID:0002239) +0434_00022 C7H11N3O2 1.2 CN1C=NC=C1CC(C(=O)O)N InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12) JDHILDINMRGULE-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) +0434_00023 C2H7NO3S 1.2 C(CS(=O)(=O)O)N InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) XOAAWQZATWQOTB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfonic acids and derivatives (CHEMONTID:0004434) Organosulfonic acids and derivatives (CHEMONTID:0000270) Organosulfonic acids (CHEMONTID:0001179) NA (NA) +0434_00024 C5H10N2O3 1.2 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) +0434_00025 C2H5O5P 1.2 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) +0434_00026 C7H16N4O2 1.2 C(CCN=C(N)N)CC(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) QUOGESRFPZDMMT-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) +0434_00027 C3H8NO6P 1.2 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) +0434_00028 C3H9O6P 1.2 C(C(COP(=O)(O)O)O)O InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) AWUCVROLDVIAJX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphates (CHEMONTID:0002214) NA (NA) NA (NA) +0434_00029 C6H13O9P 1.2 C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13) HXXFSFRBOHSIMQ-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) +0434_00030 C3H7NO2 1.2 C(CN)C(=O)O InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) UCMIRNVEIXFBKS-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) +0434_00031 C3H7O7P 1.2 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) +0434_00032 C6H13O10P 1.2 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) +0434_00033 C3H7NO2 1.2 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) +0434_00034 C4H8N2O3 1.2 C(C(C(=O)O)N)C(=O)N InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) DCXYFEDJOCDNAF-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) +0434_00035 C4H8N2O3 1.2 C(C(=O)NCC(=O)O)N InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) YMAWOPBAYDPSLA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) 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(CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0434_00038 C6H13O9P 1.2 C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13) NBSCHQHZLSJFNQ-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) +0434_00039 C5H15NO4P 1.2 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) +0434_00040 C5H7N5O 1.2 C1=NC(=C(C(=N1)N)NC=O)N InChI=1S/C5H7N5O/c6-4-3(10-2-11)5(7)9-1-8-4/h1-2H,(H,10,11)(H4,6,7,8,9) MVYUVUOSXNYQLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Aminopyrimidines and derivatives (CHEMONTID:0001262) NA (NA) +0434_00041 C5H9NO3 1.2 C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) PMMYEEVYMWASQN-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) +0434_00042 C3H8NO5P 1.2 C(C(C(=O)O)N)P(=O)(O)O InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) LBTABPSJONFLPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) 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+0434_00045 C4H9NO2 1.3 CCC(C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QWCKQJZIFLGMSD-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) +0434_00046 C7H8N2O 1.3 CNC(=O)C1=CN=CC=C1 InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10) ZYVXHFWBYUDDBM-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) +0434_00047 C6H14O6 1.3 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) +0434_00048 C5H11NO2 1.3 C[N+](C)(C)CC(=O)[O-] InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 KWIUHFFTVRNATP-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) +0434_00049 C6H14O6 1.3 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) +0434_00050 C6H14O6 1.3 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) +0434_00051 C5H12O5 1.3 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) +0434_00052 C5H9NO4 1.3 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) WHUUTDBJXJRKMK-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) +0434_00053 C4H9NO3 1.3 CC(C(C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) AYFVYJQAPQTCCC-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) +0434_00054 C8H15NO6 1.3 CC(=O)NC1C(C(C(OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11) OVRNDRQMDRJTHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0434_00055 C11H19NO9 1.3 CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19) SQVRNKJHWKZAKO-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) Sugar amino acids and derivatives (CHEMONTID:0001366) +0434_00056 C6H13N3O3 1.3 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) +0434_00057 C12H22O11 1.3 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) +0434_00058 C4H9NO2 1.3 CCC(C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QWCKQJZIFLGMSD-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) +0434_00059 C3H9NO 1.3 C[N+](C)(C)[O-] InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 UYPYRKYUKCHHIB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Aminoxides (CHEMONTID:0003993) Trialkyl amine oxides (CHEMONTID:0004184) NA (NA) +0434_00060 C6H12O7 1.3 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) +0434_00061 C5H11NO3S 1.3 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) +0434_00062 C6H12O7 1.3 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) +0434_00063 C5H12O5 1.3 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) +0434_00064 C5H9N3O4 1.3 C(C(C(=O)O)N=C(N)N)C(=O)O InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8) VVHOUVWJCQOYGG-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) +0434_00065 C4H8N4O4 1.3 C(C(=O)O)(NC(=O)N)NC(=O)N InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) NUCLJNSWZCHRKL-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) +0434_00066 C10H18N4O6 1.3 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) +0434_00067 C5H12O5 1.3 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) +0434_00068 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) +0434_00069 C12H24O11 1.3 C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2 VQHSOMBJVWLPSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0434_00070 C18H32O16 1.3 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 FYGDTMLNYKFZSV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0434_00071 C4H5N3O 1.3 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) +0434_00072 C4H9N3O2 1.3 CN(CC(=O)O)C(=N)N InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) CVSVTCORWBXHQV-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) +0434_00073 C4H6N4O3 1.3 C1(C(=O)NC(=O)N1)NC(=O)N InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) POJWUDADGALRAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Imidazoles (CHEMONTID:0000078) NA (NA) NA (NA) +0434_00074 C3H7NO2 1.3 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) +0434_00075 C7H15NO3 1.3 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) +0434_00076 CH4N2O 1.3 C(=O)(N)N InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) XSQUKJJJFZCRTK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic carbonic acids and derivatives (CHEMONTID:0000364) Ureas (CHEMONTID:0000517) NA (NA) NA (NA) +0434_00077 C10H14N5O7P 1.4 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) +0434_00078 C5H11NO2 1.4 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) +0434_00079 C11H15N5O4 1.4 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) +0434_00080 C5H9NO2 1.4 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) ONIBWKKTOPOVIA-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) +0434_00081 C2H7N3 1.4 CN=C(N)N InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5) CHJJGSNFBQVOTG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Guanidines (CHEMONTID:0000375) NA (NA) NA (NA) +0434_00082 C4H9NO2S 1.4 CSCC(C(=O)O)N InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) IDIDJDIHTAOVLG-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) +0434_00083 C8H15NO6 1.4 CC(=O)NC1C(C(C(OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11) OVRNDRQMDRJTHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0434_00084 C9H14N3O8P 1.4 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18) IERHLVCPSMICTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) +0434_00085 C10H19N5O7 1.4 CN(C)C(=N)N=C(N)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7.C4H11N5/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-9(2)4(7)8-3(5)6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H3,(H5,5,6,7,8) AFIHOTTTWXQFDO-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) +0434_00086 C9H13N2O9P 1.4 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18) DJJCXFVJDGTHFX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) +0434_00087 C6H10O6 1.4 C(C1C(C(C(C(=O)O1)O)O)O)O InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2 PHOQVHQSTUBQQK-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) +0434_00088 C7H15N3O3 1.4 C(CCNC(=O)N)CC(C(=O)O)N InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13) XIGSAGMEBXLVJJ-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) +0434_00089 C6H14N2O 1.4 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) +0434_00090 C8H11NO3 1.4 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) +0434_00091 C5H6N2O4 1.4 C1C(NC(=O)NC1=O)C(=O)O InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11) UFIVEPVSAGBUSI-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) +0434_00092 C9H14N3O7P 1.4 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17) NCMVOABPESMRCP-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) +0434_00093 C5H6N2O2 1.4 C1=C(NC=N1)CC(=O)O InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) PRJKNHOMHKJCEJ-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) +0434_00094 C5H4N2O4 1.4 C1=C(NC(=O)NC1=O)C(=O)O InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) PXQPEWDEAKTCGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) +0434_00095 C18H32O16 1.4 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2 MUPFEKGTMRGPLJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0434_00096 C4H9NO2 1.4 CC(CN)C(=O)O InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QCHPKSFMDHPSNR-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) +0434_00097 C5H8N2O5 1.4 C(C(C(=O)O)NC(=O)N)C(=O)O InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12) HLKXYZVTANABHZ-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) +0434_00098 C7H7NO2 1.4 C1=CC(=CN=C1)CC(=O)O InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10) WGNUNYPERJMVRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) NA (NA) NA (NA) NA (NA) +0434_00099 C6H11NO4 1.4 C(CC(C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) OYIFNHCXNCRBQI-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) +0434_00100 C7H12N2O3 1.5 C1CC(N(C1)C(=O)CN)C(=O)O InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12) KZNQNBZMBZJQJO-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) Dipeptides (CHEMONTID:0004830) +0434_00101 C5H11NO2 1.7 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) +0434_00102 C9H17NO4 1.8 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) +0434_00103 C10H14N5O8P 1.8 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) +0434_00104 C5H11N3O2 1.8 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 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(CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0434_00137 C4H7NO 3 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) +0434_00138 C5H4N4 3 C1=C2C(=NC=N1)N=CN2 InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) KDCGOANMDULRCW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) NA (NA) NA (NA) +0434_00139 C9H13NO3 3 CNCC(C1=CC(=C(C=C1)O)O)O InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3 UCTWMZQNUQWSLP-UHFFFAOYSA-N Organic compounds 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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) +0434_00143 C6H13NO2 3.2 CCCCC(C(=O)O)N InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) LRQKBLKVPFOOQJ-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) +0434_00144 C5H9NO3S 3.2 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 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(CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0434_00147 C5H6N2O2 3.2 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) +0434_00148 C10H13N5O5 3.3 C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N 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) +0434_00149 C10H12N2O 3.3 CN1C(CCC1=O)C2=CN=CC=C2 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 UIKROCXWUNQSPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) +0434_00150 C6H5NO3 3.4 C1=CC(=O)NC=C1C(=O)O InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) BLHCMGRVFXRYRN-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) +0434_00151 C9H10N2O3 3.5 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) +0434_00152 C10H12N5O6P 3.5 C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) IVOMOUWHDPKRLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) +0434_00153 C10H13NO4 3.5 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) +0434_00154 C10H12N2O 3.6 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 QZAYGJVTTNCVMB-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) +0434_00155 C10H13N5O4 3.6 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)CO)O InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18) YKBGVTZYEHREMT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) Purine 2'-deoxyribonucleosides (CHEMONTID:0002177) NA (NA) NA (NA) +0434_00156 C10H13N5O4 3.6 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) OIRDTQYFTABQOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0434_00157 C9H13NO2 3.7 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) +0434_00158 C6H6N4O2 3.7 CN1C=NC2=C1C(=O)NC(=O)N2 InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) PFWLFWPASULGAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0434_00159 C10H12N4O6 3.8 C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19) UBORTCNDUKBEOP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0434_00160 C9H11NO3 3.9 C1=CC=C(C(=C1)CC(C(=O)O)N)O InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13) WRFPVMFCRNYQNR-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) +0434_00161 C7H7NO2 3.9 C1=CC(=CC(=C1)N)C(=O)O InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10) XFDUHJPVQKIXHO-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) +0434_00162 C5H8O4 3.9 C(CC(=O)O)CC(=O)O InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) JFCQEDHGNNZCLN-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) +0434_00163 C8H8O4 4.1 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) +0434_00164 C5H9NO 4.3 C1CCNC(=O)C1 InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7) XUWHAWMETYGRKB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Piperidinones (CHEMONTID:0001581) NA (NA) NA (NA) +0434_00165 C10H14N2O5 4.3 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) +0434_00166 C7H8N4O3 4.5 CN1C2=C(C(=O)N(C(=O)N2)C)NC1=O InChI=1S/C7H8N4O3/c1-10-4-3(8-6(10)13)5(12)11(2)7(14)9-4/h1-2H3,(H,8,13)(H,9,14) UARKDOLETOEBCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0434_00167 C4H10O3PS 4.6 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) +0434_00168 C6H8N2O2 4.6 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) +0434_00169 C7H9N5 4.6 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) +0434_00170 C5H8O4 4.7 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) +0434_00171 C8H15N7O2S3 4.8 C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14) XUFQPHANEAPEMJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Thiazoles (CHEMONTID:0000095) 2,4-disubstituted thiazoles (CHEMONTID:0002634) NA (NA) +0434_00172 C9H10N2O5 4.8 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) +0434_00173 C7H10O4 4.9 CC(=O)CC(=O)CCC(=O)O InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11) WYEPBHZLDUPIOD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Medium-chain keto acids and derivatives (CHEMONTID:0001415) NA (NA) NA (NA) +0434_00174 C13H22N4O3S 4.9 CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 VMXUWOKSQNHOCA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0434_00175 C14H22N2O3 4.9 CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetamides (CHEMONTID:0002363) NA (NA) NA (NA) +0434_00176 C8H9NO2 4.9 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) +0434_00177 C7H8N4O3 5 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) +0434_00178 C9H17NO5 5 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) +0434_00179 C7H7NO2 5 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) +0434_00180 C7H8N4O2 5.1 CN1C=NC2=C1C(=O)NC(=O)N2C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) YAPQBXQYLJRXSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0434_00181 C9H13NO 5.2 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) +0434_00182 C8H16N2O3 5.2 CC(C)CC(C(=O)O)NC(=O)CN InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13) DKEXFJVMVGETOO-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) Dipeptides (CHEMONTID:0004830) +0434_00183 C6H11NO3S 5.3 CSCCC(C(=O)O)NC=O InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10) PYUSHNKNPOHWEZ-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) +0434_00184 C5H8O4 5.5 CCOC(=O)CC(=O)O InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7) HGINADPHJQTSKN-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) +0434_00185 C16H28N4O4S 5.5 C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)O)N)NC(=O)N2 InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24) BAQMYDQNMFBZNA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Biotin and derivatives (CHEMONTID:0000244) NA (NA) NA (NA) NA (NA) +0434_00186 C11H12N2O2 5.8 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) +0434_00187 C6H10O4 5.9 CC(CC(=O)O)CC(=O)O InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) XJMMNTGIMDZPMU-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) +0434_00188 C7H13NO3S 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) +0434_00189 C6H10O4 6 CC(CCC(=O)O)C(=O)O InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) AQYCMVICBNBXNA-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) +0434_00190 C10H12N2 6.3 C1=CC=C2C(=C1)C(=CN2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0434_00191 C6H10O2 6.3 CC1CCCC(=O)O1 InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3 RZTOWFMDBDPERY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Delta valerolactones (CHEMONTID:0001244) NA (NA) NA (NA) +0434_00192 C7H13NO3 6.4 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) +0434_00193 C13H16N2O5 6.4 C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20) YZQCXOFQZKCETR-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) Dipeptides (CHEMONTID:0004830) +0434_00194 C10H9NO3 6.4 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) +0434_00195 C7H12O3 6.5 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) +0434_00196 C12H14N2O3 6.6 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) +0434_00197 C7H7NO 6.7 C1=CC=C(C=C1)C(=O)N InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) KXDAEFPNCMNJSK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) NA (NA) +0434_00198 C12H14N2O2 6.7 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) +0434_00199 C11H14N2O 6.7 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) +0434_00200 C13H18N2O 6.7 CN(C)CCC1=CNC2=C1C=C(C=C2)OC InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 ZSTKHSQDNIGFLM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Tryptamines and derivatives (CHEMONTID:0000183) NA (NA) NA (NA) +0434_00201 C8H6O4 6.8 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) +0434_00202 C16H18O9 6.8 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) +0434_00203 C8H10N4O3 6.8 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) +0434_00204 C27H33N9O15P2 6.8 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43) VWWQXMAJTJZDQX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Flavin nucleotides (CHEMONTID:0001329) NA (NA) NA (NA) NA (NA) +0434_00205 C6H10O4 6.9 COC(=O)CCCC(=O)O InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8) IBMRTYCHDPMBFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Fatty acid methyl esters (CHEMONTID:0003417) NA (NA) +0434_00206 C9H9NO3 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) +0434_00207 C11H15N5O3S 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) +0434_00208 C10H7NO2 7.2 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) +0434_00209 C6H10O4 7.4 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) +0434_00210 C6H10O2 7.5 CCC1CCC(=O)O1 InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3 JBFHTYHTHYHCDJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0434_00211 C9H8O4 7.7 C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) QAIPRVGONGVQAS-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) +0434_00212 C10H11NO3 7.8 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) +0434_00213 C15H14O6 7.8 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) +0434_00214 C8H8O4 7.8 COC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) WKOLLVMJNQIZCI-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) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0434_00215 C7H12O4 7.9 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) +0434_00216 C7H12O4 8 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) +0434_00217 C10H16N2O3S 8.1 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) +0434_00218 C10H11NO3 8.1 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) +0434_00219 C7H7NO2 8.6 C1=CC=C(C(=C1)C(=O)O)N InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) RWZYAGGXGHYGMB-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) +0434_00220 C17H22N2O 8.7 CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3 HCFDWZZGGLSKEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzylethers (CHEMONTID:0002542) NA (NA) NA (NA) +0434_00221 C12H11N7 8.7 C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) FNYLWPVRPXGIIP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) NA (NA) NA (NA) NA (NA) +0434_00222 C17H20N4O6 8.8 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) AUNGANRZJHBGPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0434_00223 C14H18N2O5 9 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) +0434_00224 C8H17NO2 9 CCCCCCC(C(=O)O)N InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11) AKVBCGQVQXPRLD-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) +0434_00225 C16H18N6O4 9.5 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) +0434_00226 C15H25NO3 9.5 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) +0434_00227 C8H8O3 9.5 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) +0434_00228 C10H14O4 9.6 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) +0434_00229 C11H13NO3 9.7 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) +0434_00230 C11H11NO3 9.7 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) +0434_00231 C10H10O4 9.7 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) KSEBMYQBYZTDHS-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) +0434_00232 C11H13NO2 10.2 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) +0434_00233 C9H7NO2 10.2 C1=CC=C2C(=C1)C(=CN2)C(=O)O InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) KMAKOBLIOCQGJP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolecarboxylic acids and derivatives (CHEMONTID:0002013) NA (NA) NA (NA) +0434_00234 C8H14O4 10.3 C(CCCC(=O)O)CCC(=O)O InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) TYFQFVWCELRYAO-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) +0434_00235 C10H10O4 10.3 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) +0434_00236 C22H42N4O8S2 10.3 CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34) DJWYOLJPSHDSAL-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) +0434_00237 C13H16N2O2 10.4 CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) DRLFMBDRBRZALE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0434_00238 C8H8O4 10.5 COC1=CC(=C(C=C1)O)C(=O)O InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) IZZIWIAOVZOBLF-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) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0434_00239 C11H14N2O 10.7 C1=CC=C2C(=C1)C(=CN2)CC(CO)N InChI=1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2 UDQCRUSSQAXPJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0434_00240 C10H9NO2 10.7 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) +0434_00241 C27H30O16 10.9 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 IKGXIBQEEMLURG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0434_00242 C28H34O15 11.1 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 QUQPHWDTPGMPEX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0434_00243 C14H6O8 11.4 C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H AFSDNFLWKVMVRB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tannins (CHEMONTID:0000238) Hydrolyzable tannins (CHEMONTID:0001710) NA (NA) NA (NA) +0434_00244 C9H11NO2 11.6 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) +0434_00245 C8H8O3 11.6 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) +0434_00246 C8H15NOS2 12.1 C1CSSC1CCCCC(=O)N InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) FCCDDURTIIUXBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dithiolanes (CHEMONTID:0000484) Lipoamides (CHEMONTID:0001154) NA (NA) NA (NA) +0434_00247 C16H21NO2 12.2 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 AQHHHDLHHXJYJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0434_00248 C11H11NO2 12.3 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) +0434_00249 C9H16O4 12.3 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) +0434_00250 C11H9NO2 12.4 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) +0434_00251 C17H21NO 12.5 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) +0434_00252 C18H25NO 12.5 CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3 MKXZASYAUGDDCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0434_00253 C12H14O5 12.5 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) +0434_00254 C18H24O3 12.8 CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3 PROQIPRRNZUXQM-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) +0434_00255 C8H7NO 13 C1=CC=C2C(=C1)C(=CN2)O InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H PCKPVGOLPKLUHR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0434_00256 C10H12O3 13 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) +0434_00257 C9H8O2 13.25 C1=CC=C(C=C1)C=CC(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11) WBYWAXJHAXSJNI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0434_00258 C17H19N3O3S 13.3 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) SUBDBMMJDZJVOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) Sulfinylbenzimidazoles (CHEMONTID:0001891) NA (NA) NA (NA) +0434_00259 C15H10O7 13.3 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) +0434_00260 C10H10O3 13.4 COC1=CC=C(C=C1)C=CC(=O)O InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12) AFDXODALSZRGIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0434_00261 C27H38N2O4 13.5 CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 SGTNSNPWRIOYBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylbutylamines (CHEMONTID:0000014) NA (NA) NA (NA) +0434_00262 C15H14O5 13.7 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) +0434_00263 C15H10O6 13.8 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) +0434_00264 C21H28O5 13.9 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) +0434_00265 C15H10O5 14 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H TZBJGXHYKVUXJN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflav-2-enes (CHEMONTID:0002901) Isoflavones (CHEMONTID:0000494) NA (NA) +0434_00266 C19H24N2 14.3 CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 BCGWQEUPMDMJNV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0434_00267 C21H30O5 14.5 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O InChI=1S/C21H30O5/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/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 JYGXADMDTFJGBT-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) +0434_00268 C15H10O6 14.6 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) +0434_00269 C11H8O2 14.6 CC1=CC(=O)C2=CC=CC=C2C1=O InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 MJVAVZPDRWSRRC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) Naphthoquinones (CHEMONTID:0000153) NA (NA) NA (NA) +0434_00270 C8H14O2S2 14.8 C1CSSC1CCCCC(=O)O InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10) AGBQKNBQESQNJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dithiolanes (CHEMONTID:0000484) Lipoic acids and derivatives (CHEMONTID:0001116) NA (NA) NA (NA) +0434_00271 C11H20O4 15.4 C(CCCCC(=O)O)CCCCC(=O)O InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15) LWBHHRRTOZQPDM-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) +0434_00272 C10H14O 15.6 CC1=CCC(CC1=O)C(=C)C InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3 ULDHMXUKGWMISQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Menthane monoterpenoids (CHEMONTID:0001401) NA (NA) +0434_00273 C21H30O4 15.7 CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3 WHBHBVVOGNECLV-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) +0434_00274 C14H14O3 16.1 CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CMWTZPSULFXXJA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0434_00275 C21H30O3 16.2 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) +0434_00276 C20H24O2 16.5 CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 BFPYWIDHMRZLRN-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) +0434_00277 C12H22O4 16.6 C(CCCCCC(=O)O)CCCCC(=O)O InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) TVIDDXQYHWJXFK-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) +0434_00278 C18H22O2 16.6 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) +0434_00279 C19H26O2 16.7 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) +0434_00280 C12H24O3 16.9 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) +0434_00281 C22H28O3 17 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) +0434_00282 C26H45NO7S 17 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34) WBWWGRHZICKQGZ-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) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0434_00283 C21H30O3 17.1 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) +0434_00284 C19H26O3 17.1 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) +0434_00285 C19H28O2 17.2 CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3 MUMGGOZAMZWBJJ-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) +0434_00286 C21H30O3 17.4 CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3 DBPWSSGDRRHUNT-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) +0434_00287 C19H28O2 17.5 CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C InChI=1S/C19H28O2/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/h3,13-16,20H,4-11H2,1-2H3 FMGSKLZLMKYGDP-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) +0434_00288 C13H24O4 17.6 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) +0434_00289 C19H28O2 17.9 CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C InChI=1S/C19H28O2/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/h12,14-16H,3-11H2,1-2H3 RAJWOBJTTGJROA-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) +0434_00290 C26H43NO6 18.1 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) +0434_00291 C22H32O3 18.3 CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3 FRQMUZJSZHZSGN-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) +0434_00292 C13H18O2 18.4 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) +0434_00293 C26H45NO6S 18.4 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) AWDRATDZQPNJFN-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) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0434_00294 C21H28O2 18.7 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) +0434_00295 C12H24O3 18.8 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) +0434_00296 C22H27NO2 18.9 CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5 InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3 POZRVZJJTULAOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) NA (NA) NA (NA) +0434_00297 C24H38O4 18.9 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(C4)O)C)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/h14-19,22,25H,4-13H2,1-3H3,(H,27,28) DXOCDBGWDZAYRQ-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) +0434_00298 C19H30O2 19 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) +0434_00299 C34H38N4O6 19.1 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) +0434_00300 C16H30O4 19.9 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) +0434_00301 C18H39NO2 20.2 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) +0434_00302 C24H40O4 20.4 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/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/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) RUDATBOHQWOJDD-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) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0434_00303 C30H46O4 21.3 CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) MPDGHEJMBKOTSU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0434_00304 C20H28O2 21.9 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) +0434_00305 C20H28O2 22.1 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) +0434_00306 C30H50O2 22.5 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)CO InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3 XUARCIYIVXVTAE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0434_00307 C20H28O 22.5 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3 NCYCYZXNIZJOKI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Retinoids (CHEMONTID:0001606) NA (NA) NA (NA) +0434_00308 C34H38N4O4 23 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) +0434_00309 C27H44O2 24.9 CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3 YIKKMWSQVKJCOP-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) diff --git a/processed_data/0434/0434_rtdata_isomeric_failed.tsv b/processed_data/0434/0434_rtdata_isomeric_failed.tsv new file mode 100644 index 000000000..a18df981b --- /dev/null +++ b/processed_data/0434/0434_rtdata_isomeric_failed.tsv @@ -0,0 +1,158 @@ +id name formula rt smiles.std status inchi.std inchikey.std +0434_00001 C5H9N3 1.1 missing SMILES +0434_00005 C3H8N2O2 1.1 missing SMILES +0434_00006 C4H11NO2 1.2 missing SMILES +0434_00008 C2H7NO2S 1.2 missing SMILES +0434_00011 C4H9NO2 1.2 missing SMILES +0434_00019 C7H14N2O4 1.2 missing SMILES +0434_00021 C3H9N 1.2 missing SMILES +0434_00023 C2H7NO3S 1.2 missing SMILES +0434_00025 C2H5O5P 1.2 missing SMILES +0434_00028 C3H9O6P 1.2 missing SMILES +0434_00030 C3H7NO2 1.2 missing SMILES +0434_00031 C3H7O7P 1.2 missing SMILES +0434_00035 C4H8N2O3 1.2 missing SMILES +0434_00039 C5H15NO4P 1.2 missing SMILES +0434_00040 C5H7N5O 1.2 missing SMILES +0434_00041 C5H9NO3 1.2 missing SMILES +0434_00042 C3H8NO5P 1.2 missing SMILES +0434_00043 C4H9NO2 1.3 missing SMILES +0434_00044 C8H12N2O2 1.3 missing SMILES +0434_00046 C7H8N2O 1.3 missing SMILES +0434_00048 C5H11NO2 1.3 missing SMILES +0434_00059 C3H9NO 1.3 missing SMILES +0434_00061 C5H11NO3S 1.3 missing SMILES +0434_00065 C4H8N4O4 1.3 missing SMILES +0434_00068 C5H9NO3 1.3 missing SMILES +0434_00071 C4H5N3O 1.3 missing SMILES +0434_00072 C4H9N3O2 1.3 missing SMILES +0434_00073 C4H6N4O3 1.3 missing SMILES +0434_00076 CH4N2O 1.3 missing SMILES +0434_00078 C5H11NO2 1.4 missing SMILES +0434_00081 C2H7N3 1.4 missing SMILES +0434_00082 C4H9NO2S 1.4 missing SMILES +0434_00085 C10H19N5O7 1.4 missing SMILES +0434_00089 C6H14N2O 1.4 missing SMILES +0434_00090 C8H11NO3 1.4 missing SMILES +0434_00093 C5H6N2O2 1.4 missing SMILES +0434_00094 C5H4N2O4 1.4 missing SMILES +0434_00096 C4H9NO2 1.4 missing SMILES +0434_00097 C5H8N2O5 1.4 missing SMILES +0434_00098 C7H7NO2 1.4 missing SMILES +0434_00099 C6H11NO4 1.4 missing SMILES +0434_00100 C7H12N2O3 1.5 missing SMILES +0434_00104 C5H11N3O2 1.8 missing SMILES +0434_00105 C6H7N5 1.8 missing SMILES +0434_00106 C6H5NO2 1.8 missing SMILES +0434_00107 C6H11NO2 1.8 missing SMILES +0434_00108 C4H6N2O2 1.8 missing SMILES +0434_00109 C4H4N2O2 1.9 missing SMILES +0434_00111 C7H5NO4 1.9 missing SMILES +0434_00113 C5H5N5 2 missing SMILES +0434_00115 C8H9NO2 2.1 missing SMILES +0434_00116 C6H13NO2 2.2 missing SMILES +0434_00117 C6H5NO2 2.2 missing SMILES +0434_00118 C8H11NO2 2.3 missing SMILES +0434_00120 C10H12N2O4 2.5 missing SMILES +0434_00121 C5H11NO2 2.5 missing SMILES +0434_00123 C8H11NO3 2.5 missing SMILES +0434_00125 C6H7N5O 2.6 missing SMILES +0434_00127 C10H12N5O6P 2.7 missing SMILES +0434_00128 C6H6N2O 2.7 missing SMILES +0434_00129 C6H7N5O 2.7 missing SMILES +0434_00131 C6H13NO2 2.8 missing SMILES +0434_00132 C8H10NO6P 2.8 missing SMILES +0434_00135 C8H11NO 2.9 missing SMILES +0434_00137 C4H7NO 3 missing SMILES +0434_00138 C5H4N4 3 missing SMILES +0434_00141 C6H7N5 3.1 missing SMILES +0434_00146 C8H8N2O3 3.2 missing SMILES +0434_00147 C5H6N2O2 3.2 missing SMILES +0434_00150 C6H5NO3 3.4 missing SMILES +0434_00151 C9H10N2O3 3.5 missing SMILES +0434_00153 C10H13NO4 3.5 missing SMILES +0434_00154 C10H12N2O 3.6 missing SMILES +0434_00157 C9H13NO2 3.7 missing SMILES +0434_00158 C6H6N4O2 3.7 missing SMILES +0434_00160 C9H11NO3 3.9 missing SMILES +0434_00161 C7H7NO2 3.9 missing SMILES +0434_00162 C5H8O4 3.9 missing SMILES +0434_00163 C8H8O4 4.1 missing SMILES +0434_00164 C5H9NO 4.3 missing SMILES +0434_00166 C7H8N4O3 4.5 missing SMILES +0434_00167 C4H10O3PS 4.6 missing SMILES +0434_00168 C6H8N2O2 4.6 missing SMILES +0434_00169 C7H9N5 4.6 missing SMILES +0434_00170 C5H8O4 4.7 missing SMILES +0434_00173 C7H10O4 4.9 missing SMILES +0434_00175 C14H22N2O3 4.9 missing SMILES +0434_00176 C8H9NO2 4.9 missing SMILES +0434_00177 C7H8N4O3 5 missing SMILES +0434_00179 C7H7NO2 5 missing SMILES +0434_00180 C7H8N4O2 5.1 missing SMILES +0434_00184 C5H8O4 5.5 missing SMILES +0434_00187 C6H10O4 5.9 missing SMILES +0434_00189 C6H10O4 6 missing SMILES +0434_00190 C10H12N2 6.3 missing SMILES +0434_00191 C6H10O2 6.3 missing SMILES +0434_00192 C7H13NO3 6.4 missing SMILES +0434_00194 C10H9NO3 6.4 missing SMILES +0434_00195 C7H12O3 6.5 missing SMILES +0434_00197 C7H7NO 6.7 missing SMILES +0434_00198 C12H14N2O2 6.7 missing SMILES +0434_00199 C11H14N2O 6.7 missing SMILES +0434_00200 C13H18N2O 6.7 missing SMILES +0434_00201 C8H6O4 6.8 missing SMILES +0434_00203 C8H10N4O3 6.8 missing SMILES +0434_00205 C6H10O4 6.9 missing SMILES +0434_00206 C9H9NO3 7 missing SMILES +0434_00208 C10H7NO2 7.2 missing SMILES +0434_00209 C6H10O4 7.4 missing SMILES +0434_00210 C6H10O2 7.5 missing SMILES +0434_00212 C10H11NO3 7.8 missing SMILES +0434_00214 C8H8O4 7.8 missing SMILES +0434_00215 C7H12O4 7.9 missing SMILES +0434_00216 C7H12O4 8 missing SMILES +0434_00218 C10H11NO3 8.1 missing SMILES +0434_00219 C7H7NO2 8.6 missing SMILES +0434_00220 C17H22N2O 8.7 missing SMILES +0434_00221 C12H11N7 8.7 missing SMILES +0434_00224 C8H17NO2 9 missing SMILES +0434_00226 C15H25NO3 9.5 missing SMILES +0434_00227 C8H8O3 9.5 missing SMILES +0434_00228 C10H14O4 9.6 missing SMILES +0434_00230 C11H11NO3 9.7 missing SMILES +0434_00232 C11H13NO2 10.2 missing SMILES +0434_00233 C9H7NO2 10.2 missing SMILES +0434_00234 C8H14O4 10.3 missing SMILES +0434_00237 C13H16N2O2 10.4 missing SMILES +0434_00238 C8H8O4 10.5 missing SMILES +0434_00240 C10H9NO2 10.7 missing SMILES +0434_00243 C14H6O8 11.4 missing SMILES +0434_00244 C9H11NO2 11.6 missing SMILES +0434_00245 C8H8O3 11.6 missing SMILES +0434_00246 C8H15NOS2 12.1 missing SMILES +0434_00247 C16H21NO2 12.2 missing SMILES +0434_00248 C11H11NO2 12.3 missing SMILES +0434_00249 C9H16O4 12.3 missing SMILES +0434_00251 C17H21NO 12.5 missing SMILES +0434_00255 C8H7NO 13 missing SMILES +0434_00256 C10H12O3 13 missing SMILES +0434_00258 C17H19N3O3S 13.3 missing SMILES +0434_00259 C15H10O7 13.3 missing SMILES +0434_00261 C27H38N2O4 13.5 missing SMILES +0434_00262 C15H14O5 13.7 missing SMILES +0434_00263 C15H10O6 13.8 missing SMILES +0434_00265 C15H10O5 14 missing SMILES +0434_00266 C19H24N2 14.3 missing SMILES +0434_00268 C15H10O6 14.6 missing SMILES +0434_00269 C11H8O2 14.6 missing SMILES +0434_00271 C11H20O4 15.4 missing SMILES +0434_00277 C12H22O4 16.6 missing SMILES +0434_00280 C12H24O3 16.9 missing SMILES +0434_00288 C13H24O4 17.6 missing SMILES +0434_00292 C13H18O2 18.4 missing SMILES +0434_00295 C12H24O3 18.8 missing SMILES +0434_00299 C34H38N4O6 19.1 missing SMILES +0434_00300 C16H30O4 19.9 missing SMILES +0434_00308 C34H38N4O4 23 missing SMILES diff --git a/processed_data/0434/0434_rtdata_isomeric_success.tsv b/processed_data/0434/0434_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..f163c7651 --- /dev/null +++ b/processed_data/0434/0434_rtdata_isomeric_success.tsv @@ -0,0 +1,153 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0434_00002 C6H14N2O3 1.1 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) +0434_00003 C5H12N2O2 1.1 C(C[C@@H](C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 AHLPHDHHMVZTML-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) +0434_00004 C6H14N2O2 1.1 C(CCN)C[C@@H](C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 KDXKERNSBIXSRK-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) +0434_00007 C10H19N3O5 1.2 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) +0434_00009 C6H14NO8P 1.2 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) +0434_00010 C7H14N2O4S 1.2 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) +0434_00012 C9H14N4O3 1.2 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) +0434_00013 C7H11N3O2 1.2 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) +0434_00014 C3H7NO3 1.2 C([C@@H](C(=O)O)N)O InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 MTCFGRXMJLQNBG-REOHCLBHSA-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) +0434_00015 C4H9NO5S 1.2 C(CS(=O)(=O)O)[C@@H](C(=O)O)N InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/t3-/m0/s1 VBOQYPQEPHKASR-VKHMYHEASA-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) +0434_00016 C6H9N3O2 1.2 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 HNDVDQJCIGZPNO-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) +0434_00017 C8H20NO6P 1.2 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 SUHOQUVVVLNYQR-MRVPVSSYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) NA (NA) NA (NA) +0434_00018 C4H9NO3 1.2 C(CO)[C@@H](C(=O)O)N InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 UKAUYVFTDYCKQA-VKHMYHEASA-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) +0434_00020 C6H13O9P 1.2 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1 NBSCHQHZLSJFNQ-QTVWNMPRSA-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) +0434_00022 C7H11N3O2 1.2 CN1C=NC=C1C[C@@H](C(=O)O)N 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Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) O-glycosyl compounds (CHEMONTID:0002207) +0434_00058 C4H9NO2 1.3 CC[C@H](C(=O)O)N InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 QWCKQJZIFLGMSD-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) +0434_00060 C6H12O7 1.3 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) +0434_00062 C6H12O7 1.3 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-SQOUGZDYSA-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) +0434_00063 C5H12O5 1.3 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-/m0/s1 HEBKCHPVOIAQTA-IMJSIDKUSA-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) +0434_00064 C5H9N3O4 1.3 C([C@@H](C(=O)O)N=C(N)N)C(=O)O 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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) +0434_00069 C12H24O11 1.3 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 VQHSOMBJVWLPSR-WUJBLJFYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0434_00070 C18H32O16 1.3 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(CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Flavin nucleotides (CHEMONTID:0001329) NA (NA) NA (NA) NA (NA) +0434_00207 C11H15N5O3S 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) +0434_00211 C9H8O4 7.7 C1=CC(=C(C=C1/C=C/C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ QAIPRVGONGVQAS-DUXPYHPUSA-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) +0434_00213 C15H14O6 7.8 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) +0434_00217 C10H16N2O3S 8.1 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) +0434_00222 C17H20N4O6 8.8 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 AUNGANRZJHBGPY-SCRDCRAPSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0434_00223 C14H18N2O5 9 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) +0434_00225 C16H18N6O4 9.5 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) +0434_00229 C11H13NO3 9.7 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) +0434_00231 C10H10O4 9.7 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ KSEBMYQBYZTDHS-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) +0434_00235 C10H10O4 10.3 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) +0434_00236 C22H42N4O8S2 10.3 CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1 DJWYOLJPSHDSAL-ROUUACIJSA-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) +0434_00239 C11H14N2O 10.7 C1=CC=C2C(=C1)C(=CN2)C[C@@H](CO)N InChI=1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/t9-/m0/s1 UDQCRUSSQAXPJY-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0434_00241 C27H30O16 10.9 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 IKGXIBQEEMLURG-NVPNHPEKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0434_00242 C28H34O15 11.1 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 QUQPHWDTPGMPEX-QJBIFVCTSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0434_00250 C11H9NO2 12.4 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) +0434_00252 C18H25NO 12.5 CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 MKXZASYAUGDDCJ-NJAFHUGGSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0434_00253 C12H14O5 12.5 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) +0434_00254 C18H24O3 12.8 C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 PROQIPRRNZUXQM-ZXXIGWHRSA-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) +0434_00257 C9H8O2 13.25 C1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ WBYWAXJHAXSJNI-VOTSOKGWSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0434_00260 C10H10O3 13.4 COC1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ AFDXODALSZRGIH-QPJJXVBHSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0434_00264 C21H28O5 13.9 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) +0434_00267 C21H30O5 14.5 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O InChI=1S/C21H30O5/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/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 JYGXADMDTFJGBT-VWUMJDOOSA-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) +0434_00270 C8H14O2S2 14.8 C1CSS[C@@H]1CCCCC(=O)O InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1 AGBQKNBQESQNJD-SSDOTTSWSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dithiolanes (CHEMONTID:0000484) Lipoic acids and derivatives (CHEMONTID:0001116) NA (NA) NA (NA) +0434_00272 C10H14O 15.6 CC1=CC[C@@H](CC1=O)C(=C)C InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1 ULDHMXUKGWMISQ-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Menthane monoterpenoids (CHEMONTID:0001401) NA (NA) +0434_00273 C21H30O4 15.7 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1 WHBHBVVOGNECLV-OBQKJFGGSA-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) +0434_00274 C14H14O3 16.1 C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 CMWTZPSULFXXJA-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0434_00275 C21H30O3 16.2 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) +0434_00276 C20H24O2 16.5 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 BFPYWIDHMRZLRN-SLHNCBLASA-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) +0434_00278 C18H22O2 16.6 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) +0434_00279 C19H26O2 16.7 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) +0434_00281 C22H28O3 17 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) +0434_00282 C26H45NO7S 17 C[C@H](CCC(=O)NCCS(=O)(=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/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 WBWWGRHZICKQGZ-HZAMXZRMSA-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) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +0434_00283 C21H30O3 17.1 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) +0434_00284 C19H26O3 17.1 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) +0434_00285 C19H28O2 17.2 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 MUMGGOZAMZWBJJ-DYKIIFRCSA-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) +0434_00286 C21H30O3 17.4 CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 DBPWSSGDRRHUNT-CEGNMAFCSA-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) +0434_00287 C19H28O2 17.5 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C InChI=1S/C19H28O2/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/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 FMGSKLZLMKYGDP-USOAJAOKSA-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) +0434_00289 C19H28O2 17.9 C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C InChI=1S/C19H28O2/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/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 RAJWOBJTTGJROA-WZNAKSSCSA-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) +0434_00290 C26H43NO6 18.1 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) +0434_00291 C22H32O3 18.3 C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 FRQMUZJSZHZSGN-HBNHAYAOSA-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) +0434_00293 C26H45NO6S 18.4 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 AWDRATDZQPNJFN-VAYUFCLWSA-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) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0434_00294 C21H28O2 18.7 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) +0434_00296 C22H27NO2 18.9 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5 InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 POZRVZJJTULAOH-LHZXLZLDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) NA (NA) NA (NA) +0434_00297 C24H38O4 18.9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)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/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1 DXOCDBGWDZAYRQ-AURDAFMXSA-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) +0434_00298 C19H30O2 19 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) +0434_00301 C18H39NO2 20.2 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) +0434_00302 C24H40O4 20.4 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(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/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/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 RUDATBOHQWOJDD-BSWAIDMHSA-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) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0434_00303 C30H46O4 21.3 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 MPDGHEJMBKOTSU-YKLVYJNSSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0434_00304 C20H28O2 21.9 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-XFYACQKRSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Retinoids (CHEMONTID:0001606) NA (NA) NA (NA) +0434_00305 C20H28O2 22.1 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) +0434_00306 C30H50O2 22.5 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1 XUARCIYIVXVTAE-ZAPOICBTSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0434_00307 C20H28O 22.5 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ NCYCYZXNIZJOKI-OVSJKPMPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Retinoids (CHEMONTID:0001606) NA (NA) NA (NA) +0434_00309 C27H44O2 24.9 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1 YIKKMWSQVKJCOP-ABXCMAEBSA-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) diff --git a/processed_data/0434/0434_validation_qspr_outliers.tsv b/processed_data/0434/0434_validation_qspr_outliers.tsv new file mode 100644 index 000000000..594d1f703 --- /dev/null +++ b/processed_data/0434/0434_validation_qspr_outliers.tsv @@ -0,0 +1,19 @@ +id error +0434_00149 4.160371469777062 +0434_00167 6.770797512765055 +0434_00174 4.450933430137386 +0434_00175 4.265697525896384 +0434_00190 3.833633253638477 +0434_00191 5.820448812798429 +0434_00209 4.053087549315881 +0434_00210 4.8712551003841735 +0434_00213 5.51384465370698 +0434_00228 4.023854007544644 +0434_00239 6.704026090567168 +0434_00244 4.013500631703308 +0434_00245 4.321687921584707 +0434_00254 4.032442856461124 +0434_00255 3.952171316198571 +0434_00261 4.480572489137231 +0434_00269 3.7880176627736724 +0434_00309 3.934361359318075 diff --git a/processed_data/0435/0435_descriptors_canonical_success.tsv b/processed_data/0435/0435_descriptors_canonical_success.tsv new file mode 100644 index 000000000..2721d84aa --- /dev/null +++ b/processed_data/0435/0435_descriptors_canonical_success.tsv @@ -0,0 +1,376 @@ +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 +0435_00001 11.996186370303747 15.99870892051935 -0.4128920228623077 0.1150995977309598 4.434017636412373 8.626496789983262 0.6 0.702 267.36447528720885 0 9 2.67 7 15 19 1 44 0 0 0.8085999999999998 0.6538339599999996 81.0149 0 1 1 1 1 0 0 0 1 0 0 0 0.18983212158376286 84 906 21 37.257180847585616 1.9609042551360851 11.166149457590619 8.294876457833375 2.8712729997572453 5.247927513443585 50.72 1 0.5 0.4099138248797977 3.607994387972832 2.3689894438319588 0 8.734913183032234 10.08697814557873 0 1.3218021521667296 0 0 0 0.36514837167011066 0.14285714285714285 0 0 0 0 0 0 0 0 0 0 0 0 3 0 4 0 0 4 2 0 0 0 2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 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 17.05263157894737 9.833648393194707 8 0.6 1594.04 0.3157894736842105 393 14.08757566981053 9.113392202930193 7.68269897515536 5.236782774118166 3.584042479948351 3.1308704672844425 1.7424552176424921 1.0824667469035416 12.056238916311631 6.736267834766839 4.914526399758237 2.7223240327769034 1.5953428232140638 1.1416321296343364 0.5189370308630893 0.2764711996216545 1.562948828843115 1.6778076693380162 2.3028721007186794 0.6674745347237898 0.5906918890196287 0.6622113314900694 1.1051717155225391 0 0 0 0.6036670914101285 0 0 0 0 0 0 0.08333333333333333 0.11785113019775793 0 0 0 0.027777777777777776 0.030982085323622514 0 0 0 5 1 5 3 0 0 962.5140519331844 1026.8184308347218 1223.0955690918609 1115.548530304699 928.4193388474912 21.683387407899318 20.99282375202371 25.491097662336717 23.82248047431826 20.213921482729432 0.486455035804587 -0.21392556167495252 -0.1497594908403299 0.10455612695955335 0.09302646622244137 2 4 31.822174999999994 46.57582499999999 +0435_00002 11.996233042549338 15.998706451011373 -0.34976026439682184 0.2958721024145512 4.278267605433926 9.214984152266089 0.2727272727272727 0.8670000000000001 207.22624265414743 0 5 2.23 6 9 15 0 28 0 0 0.5102999999999985 0.2604060899999985 58.77340000000001 1 1 1 1 1 0 0 0 1 0 0 0 0.32063424795021633 68 390 17 29.217038409694148 1.9478025606462765 10.140274666103638 7.216809023333717 2.923465642769923 4.906890595608519 66.4 1 0.5 0 0.9687457804392409 1.437216447852337 0 7.732315986074721 7.666883704876353 0 2.6207413942088964 0 0 0.814325284978472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 5 1 0 0 2 1 0 0 0 0 0 0 1 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 13.066666666666666 6.554016620498615 5.04 0.2727272727272727 574.04 0.4 187 11.259148545064338 7.092224152875016 6.373383806904408 4.077790627407259 3.097049236025386 2.543676764378411 1.1168209713746147 0.6876496096143715 8.434918572751988 4.631690640983565 3.28107001578086 1.9582407701524205 1.2952347937411839 0.8042167096169641 0.34449858839453046 0.17270721270108205 1.6394164690423272 1.9681311449555394 2.9175608538931477 0.5160421095319397 0.6110151040391635 0.6146524699509585 1.1123724356957947 0 0.16666666666666666 0 0.3746799030991625 0 0.018633899812498248 0 0 0 0 0.10206207261596577 0.07216878364870323 0 0 0 0.032075014954979206 0.022680460581325723 0 0 2 5 1 1 2 0 0 745.840669079819 814.5327342917483 1002.9749825415192 910.8545203017579 768.0033896699218 17.683387407899318 16.328639797758584 21.822752363546595 19.269381058711367 18.324915729156277 0.3848491819521938 -0.1684801013384105 -0.0335757235777593 0.08675448884330786 -0.15974161169456771 2 4 16.787691 31.534308999999997 +0435_00003 11.996355176727167 15.999284094438972 -0.4137754564526936 0.2617101683713085 3.8738498903773517 8.432203334662308 0.8333333333333334 -0.856 148.15732413691507 0 4 1.6800000000000002 2 7 9 0 22 0 0 -0.8969999999999991 0.8046089999999985 34.510799999999996 1 0 0 0 0 0 0 0 0 0 0 0 0.5251443981366435 42 127 9 18.253626880821777 1.8253626880821776 9.539000470225053 9.539000470225053 0 4.169925001442312 77.76 1 0.5 0 1.3103706971044482 0.33333333333333337 1 1.6509636244473134 1.3103706971044482 2.381101577952299 0 0.4999999999999999 0 1.4708413767164403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 3 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 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 10 4 5.530864197530864 0.8333333333333334 351.04 0 79 8.198670612749268 4.4771623912162095 4.512184557722379 1.8876108435217696 1.8840104834351417 0.3061862178478973 0.20412414523193154 0 5.87120942052338 3.028225678528549 2.541063381223333 1.182442855000375 0.6550373492036302 0.11514133332856111 0.03381510013886126 0 1.3004768156519497 2.6669762158340076 1.7747476906459203 0.6598705378359353 0.7192028403357641 0.35293885386781687 1.6153550716504106 0.25 0 0 0.7425808873286177 0.11180339887498948 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 2 2 1 0 365.1806501413576 379.73117548584014 461.8034322297366 326.1933446171878 265.69089272265643 13.097876142163784 10.328367908530257 14.767020898336332 10.660459885662823 14.315958969418226 0.35999531891548275 -0.11318892552249443 0.0014922636729499967 -0.1372359447518301 0.12117157644370019 3 4 14.076483999999997 21.769515999999996 +0435_00004 11.996400330493548 15.999286710482377 -0.34963565239562977 0.2964452857567159 4.066330776243534 8.1591310653593 0.4 -1.675 158.11235013124434 0 1 1.3499999999999996 6 6 11 0 17 0 0 -1.2137999999999998 1.4733104399999994 31.6505 1 1 0 1 0 0 0 0 1 0 0 0 0.6043050946026679 52 150 13 21.234450813646617 1.9304046194224198 15.771238251157728 9.838523068594869 5.932715182562856 4.459431618637298 95.50000000000001 0.6666666666666666 0.4 0 0 0 0 0 2.5557724169850897 0 2.94168275343288 0 0 1.4509627050731748 0 0 0 0 0 0.4999999999999999 0 0 0 0 0 0 0 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13.818756405715957 0.5597162104307035 -0.28414981171831205 0.16566604815186603 -0.07247400081953932 -0.34194535871973825 3 6 10.753241999999998 18.208757999999996 +0435_00005 11.993598142414342 31.97207143195368 -0.34695133428721237 0.27591125383402065 4.064260759780419 8.819443765924442 0.8 -1.8529999999999998 149.2126258312365 0 4 1.5699999999999998 2 7 8 1 20 0 0 -0.2732000000000001 0.07463824000000006 37.9071 1 0 0 0 0 0 0 0 0 0 0 0 0.5945613948392826 34 102 8 16.4914405926025 1.8323822880669445 9.868820378306946 4.731253354967104 2.4461682035005428 4 88.62 1 0.5 0 0.8164965809277259 0.447213595499958 0 1 2.1491398636470835 0 1 0 0 0.4999999999999999 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 1 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 0 0 9 4.839506172839506 4.5 0.8 289.04 0 74 7.276020881938894 4.180739212552622 3.3635293452370916 2.151090524544383 0.8594327539949543 0.5576775358252053 0.23570226039551587 0 6.149120858107757 4.048757976549948 2.7118037143580263 1.5941274674979724 0.8579295186575114 0.5321265656814811 0.15122572515291272 0 1.2071067811865477 0.6178511301977578 0.6380711874576984 0.2518473140327808 0.19970287694768735 0.23686166244604603 0.5690355937288492 0 0.23570226039551587 0 0.17055575786723093 0 0.02151657414559676 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 2 0 0 430.29157000561537 415.0318133081056 421.12091283227545 346.5882960146485 224.87069379589855 17.03667141080838 12.169936296551537 12.440802060719948 11.607074286131787 9.44742442984026 0.2686812213084704 -0.10250180669098059 -0.0572251201573577 0.02227803557469428 -0.03917613525482974 2 3 14.603276999999999 21.738723 +0435_00006 11.99646135488048 15.999282356339117 -0.35041600135958273 0.2911460066478929 3.8198124999999985 7.177003393660363 0.5 -0.08500000000000006 118.08820782038435 0 2 1.46 2 5 7 0 14 0 0 0.017699999999999827 3.1328999999999385e-4 23.5623 2 0 0 0 0 0 0 0 0 0 0 0 0.6320608616060216 32 65 8 14.335089041004252 1.7918861301255316 9.409875629391912 9.409875629391912 0 3.807354922057604 74.6 1 0.5 0 0 1.8898815748423097 0 0 0 0 2.381101577952299 0 0 1.88988157484231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 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 8 3.111111111111111 2.8125 0.5 113.04 0 43 6.732050807568878 3.5534180126147956 3.347150628109127 2.1031336922528343 0.769800358919501 0 0 0 4.288274041117268 2.010162424343073 1.3981631724647645 0.7408517252140153 0.1056284023451887 0 0 0 1.8213672050459184 1.5396007178390023 0.9622504486493764 0.40506445807975744 0.15071520253033702 0.04989805242839523 0.8591167563965418 0 0.3849001794597505 0 0.24974682263635242 0 0.05270462766947299 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 1 0 1 0 213.98392742187508 216.07510709375 245.21409317968755 181.93312478125006 64.54314751562501 11.097876142163784 8.32836790853026 11.877305979612151 10.656735817060518 7.097876142163784 0.40712189467706983 -0.140112013041717 0.04103462939451944 -0.2734783436968946 0.16899478000555734 2 4 8.475241999999998 14.248757999999999 +0435_00007 11.996355202902864 15.998702141315642 -0.40446536337353345 0.2878370163501933 3.8393690655296506 7.544329241579157 0.8333333333333334 0.8440000000000001 132.15791920934566 0 3 1.79 2 6 8 0 21 0 0 0.9206999999999996 0.8476884899999994 32.5881 1 0 0 0 0 0 0 0 0 0 0 0 0.4355738226075738 36 96 8 16.32752740504802 1.8141697116720021 7.158909548488889 7.158909548488889 0 4 57.53 0.6666666666666666 0.4 0.4999999999999999 0.9999999999999998 2.6207413942088964 0 0 2.381101577952299 0 1.6509636244473134 0 0 1.1447142425533319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 9 3.92 4.5 0.8333333333333334 328.03 0 63 7.439157588755425 4.036581260209188 3.850849930561873 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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 +0435_00002 11.996233042549338 15.998706451011373 -0.34976026439682184 0.2958721024145512 4.278267605433926 9.214984152266089 0.2727272727272727 0.8670000000000001 207.22624265414743 0 5 2.23 6 9 15 0 28 0 0 0.5102999999999985 0.2604060899999985 58.77340000000001 1 1 1 1 1 0 0 0 1 0 0 0 0.32063424795021633 68 390 17 29.217038409694148 1.9478025606462765 10.140274666103638 7.216809023333717 2.923465642769923 4.906890595608519 66.4 1 0.5 0 0.9687457804392409 1.437216447852337 0 7.732315986074721 7.666883704876353 0 2.6207413942088964 0 0 0.814325284978472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 5 1 0 0 2 1 0 0 0 0 0 0 1 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 13.066666666666666 6.554016620498615 5.04 0.2727272727272727 574.04 0.4 187 11.259148545064338 7.092224152875016 6.373383806904408 4.077790627407259 3.097049236025386 2.543676764378411 1.1168209713746147 0.6876496096143715 8.434918572751988 4.631690640983565 3.28107001578086 1.9582407701524205 1.2952347937411839 0.8042167096169641 0.34449858839453046 0.17270721270108205 1.6394164690423272 1.9681311449555394 2.9175608538931477 0.5160421095319397 0.6110151040391635 0.6146524699509585 1.1123724356957947 0 0.16666666666666666 0 0.3746799030991625 0 0.018633899812498248 0 0 0 0 0.10206207261596577 0.07216878364870323 0 0 0 0.032075014954979206 0.022680460581325723 0 0 2 5 1 1 2 0 0 745.840669079819 814.5327342917483 1002.9749825415192 910.8545203017579 768.0033896699218 17.683387407899318 16.328639797758584 21.822752363546595 19.269381058711367 18.324915729156277 0.3848491819521938 -0.1684801013384105 -0.0335757235777593 0.08675448884330786 -0.15974161169456771 2 4 16.787691 31.534308999999997 +0435_00003 11.996355176727167 15.999284094438972 -0.4137754564526936 0.2617101683713085 3.8738498903773517 8.432203334662308 0.8333333333333334 -0.856 148.15732413691507 0 4 1.6800000000000002 2 7 9 0 22 0 0 -0.8969999999999991 0.8046089999999985 34.510799999999996 1 0 0 0 0 0 0 0 0 0 0 0 0.5251443981366435 42 127 9 18.253626880821777 1.8253626880821776 9.539000470225053 9.539000470225053 0 4.169925001442312 77.76 1 0.5 0 1.3103706971044482 0.33333333333333337 1 1.6509636244473134 1.3103706971044482 2.381101577952299 0 0.4999999999999999 0 1.4708413767164403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 3 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 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 10 4 5.530864197530864 0.8333333333333334 351.04 0 79 8.198670612749268 4.4771623912162095 4.512184557722379 1.8876108435217696 1.8840104834351417 0.3061862178478973 0.20412414523193154 0 5.87120942052338 3.028225678528549 2.541063381223333 1.182442855000375 0.6550373492036302 0.11514133332856111 0.03381510013886126 0 1.3004768156519497 2.6669762158340076 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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 +0435_00091 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 +0435_00092 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 +0435_00093 20,62,94,107,118,141,153,207,231,250,335,441,481,494,508,626,635,679,727,778,826,948,994,1017 +0435_00094 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 +0435_00095 34,96,134,141,145,151,167,194,207,217,363,390,421,481,487,550,601,626,647,753,802,857,948,968 +0435_00096 15,20,35,58,89,94,179,364,454,456,508,600,626,677,727,742,772,818,863,934,936 +0435_00097 20,31,68,94,96,134,211,237,366,456,487,508,550,626,727,847,928,968 +0435_00098 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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 +0435_00105 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 +0435_00106 20,153,161,203,207,326,331,390,507,508,576,626,665,704,725,727,874,898,923,936,1010 +0435_00107 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 +0435_00108 4,96,134,181,197,283,347,353,408,487,549,550,553,587,626,640,675,705,778,858,948,968 +0435_00109 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 +0435_00110 20,45,92,94,107,118,141,146,153,207,231,236,250,481,485,501,508,609,626,635,727,918,1010 +0435_00111 20,52,88,94,107,117,118,134,141,151,153,195,207,270,369,387,395,405,479,481,508,626,635,662,727,787,863,866,968,989 +0435_00112 54,57,84,138,142,153,207,267,292,320,326,347,390,422,429,430,474,508,540,576,600,626,700,718,734,763,779,833,845,877,911,919,921,932,948,954,955,994 +0435_00113 20,94,107,113,118,141,153,207,231,250,284,341,440,481,508,530,616,626,635,727,940,976,984 +0435_00114 18,22,36,54,57,89,148,153,266,347,366,369,399,461,495,508,555,562,588,626,647,692,693,719,743,763,785,786,791,796,936,954,959,974 +0435_00115 20,138,153,232,324,387,508,575,700,727,777,833,919,948,982 +0435_00116 20,193,259,341,423,481,661,756,948 +0435_00117 20,29,88,94,117,134,153,195,245,334,387,395,405,479,480,508,522,626,662,727,787,938,968 +0435_00118 15,20,32,89,94,123,139,233,237,276,404,427,451,473,474,508,590,614,626,662,677,727,770,772 +0435_00119 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 +0435_00120 32,57,96,102,134,153,199,220,221,234,264,266,278,328,347,349,387,393,405,469,499,508,537,580,588,614,626,640,659,692,708,719,725,734,763,793,824,850,948,954,968,1000 +0435_00121 85,134,268,317,366,385,393,405,408,422,479,486,511,580,581,662,691,741,772,787,796,797,905,968,994 +0435_00122 20,94,134,169,299,454,456,458,475,481,487,508,515,550,619,626,716,727,781,834,887,897,898,968,974,979 +0435_00123 20,94,153,348,370,480,508,530,626,727,752,778,863,976 +0435_00124 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 +0435_00125 4,20,94,95,134,141,148,177,188,201,226,268,304,347,353,362,469,508,510,515,549,550,551,626,640,666,705,712,727,735,778,825,850,858,931,948,968,990,999 +0435_00126 20,104,107,134,153,155,199,257,260,270,272,330,333,347,360,372,383,421,425,479,505,508,515,516,522,541,549,550,591,595,633,654,662,704,727,762,778,786,797,812,813,833,843,896,940,948,960,968 +0435_00127 4,15,35,44,73,89,110,128,129,134,153,170,192,197,200,206,210,215,220,226,245,260,264,282,299,303,311,316,320,334,336,347,353,362,369,392,399,405,423,435,444,461,473,486,504,508,512,515,534,540,547,549,550,555,562,575,579,618,624,626,628,636,640,656,657,660,661,683,701,705,709,719,724,727,734,778,785,787,791,793,796,816,863,882,904,936,948,962,968,974,994,1023 +0435_00128 42,134,163,173,177,188,245,328,353,361,461,505,508,515,563,575,577,626,638,640,651,654,656,683,747,748,752,769,774,858,968 +0435_00129 15,51,53,63,67,80,96,117,134,153,155,181,206,207,227,229,235,265,292,346,347,390,392,408,487,516,550,577,580,616,626,649,657,705,725,739,764,779,781,790,800,802,813,897,928,935,947,948,968,1019 +0435_00130 1,12,15,20,26,29,55,60,68,89,129,134,158,222,251,275,276,285,299,315,325,336,350,390,395,467,492,493,499,515,550,566,567,625,626,640,641,676,716,730,733,769,772,799,830,836,873,879,883,908,936,947,948,958,964,968,1008,1011,1022 +0435_00131 80,96,98,134,191,220,245,263,272,366,400,420,483,485,487,508,513,550,605,621,649,654,714,748,756,827,851,899,948,968 +0435_00132 14,15,20,26,47,56,88,89,134,148,158,186,214,222,245,260,272,280,285,288,300,308,326,357,360,363,399,475,492,499,508,513,559,566,567,568,626,630,647,656,699,727,762,772,776,782,788,825,830,848,855,898,916,928,938,942,948,964,968,982,1014,1022 +0435_00133 88,117,134,141,153,173,180,195,207,266,326,365,387,395,405,423,479,481,557,576,626,662,787,866,867,968,989 +0435_00134 18,22,36,73,89,153,170,311,326,327,330,336,346,347,366,369,392,399,435,461,486,495,505,547,555,562,579,613,626,647,660,719,734,777,785,786,787,791,936,959,974,994 +0435_00135 18,22,36,73,89,153,170,311,326,327,330,336,346,347,366,369,392,399,435,461,486,495,505,547,555,562,579,613,626,647,660,719,734,777,785,786,787,791,936,959,974,994 +0435_00136 20,94,134,169,211,226,266,353,369,381,454,456,476,477,508,515,550,626,635,640,727,897,968,998 +0435_00137 20,94,107,153,196,207,326,390,508,515,531,576,626,708,727 +0435_00138 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0435_00139 20,77,94,153,281,480,481,508,530,613,626,727,752,913 +0435_00140 20,52,94,107,141,153,207,236,254,406,454,465,481,508,544,626,727,802,868,948,994 +0435_00141 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 +0435_00142 20,94,153,185,391,480,497,508,530,556,626,727,752,778,803,976 +0435_00143 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 +0435_00144 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 +0435_00145 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 +0435_00146 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 +0435_00147 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 +0435_00148 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 +0435_00149 20,94,177,265,469,508,511,551,626,727,850 +0435_00150 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 +0435_00151 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 +0435_00152 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0435_00153 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 +0435_00154 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 +0435_00155 3,15,134,237,245,298,347,461,508,722,1012,1022 +0435_00156 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 +0435_00157 20,94,107,118,141,153,207,231,250,326,348,481,508,626,635,666,727,776,839 +0435_00158 153,207,326,390,538,576,626,697,704,726,874,992,997 +0435_00159 153,207,326,390,538,576,626,697,704,726,874,992,997 +0435_00160 7,20,94,107,118,141,153,207,242,348,355,481,508,626,635,727,743,881,915,948,1015 +0435_00161 20,94,134,153,207,339,369,480,508,511,522,626,727,773,802,898,948 +0435_00162 3,15,89,134,138,167,237,245,260,309,405,417,461,508,534,545,688,722,763,772,775,948,1022 +0435_00163 20,96,123,134,145,298,341,421,432,449,481,487,508,550,727,773,897,898,968 +0435_00164 14,34,48,63,116,129,134,153,186,220,260,267,286,299,330,339,347,350,356,367,393,405,421,437,451,458,464,505,506,508,515,542,549,550,560,580,585,596,615,650,662,664,669,681,710,724,744,778,787,797,805,812,819,848,889,924,928,929,939,947,948,968 +0435_00165 1,15,67,96,103,134,144,153,219,254,262,309,310,354,482,487,498,507,513,524,550,612,655,658,670,734,748,778,797,844,847,923,928,948,962,968,969,1006,1022 +0435_00166 20,62,94,153,255,480,508,530,626,727,752,915,948,994 +0435_00167 20,39,94,107,134,153,196,207,312,390,480,508,511,531,626,727,807 +0435_00168 20,21,94,153,337,480,508,530,626,727,752 +0435_00169 20,94,134,153,207,213,277,390,480,508,511,626,661,727,802,948 +0435_00170 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 +0435_00171 88,102,138,153,217,256,347,411,504,505,763,820,877,883,948,954,994 +0435_00172 20,62,94,153,283,391,480,497,508,530,556,626,727,752,755,778,781,803,826,918,948,976,994 +0435_00173 20,94,107,134,153,207,212,232,390,458,480,508,511,542,568,602,626,727,813,889,909,936 +0435_00174 20,94,107,205,207,390,508,626,727,802,909,948 +0435_00175 20,94,107,207,378,390,508,538,542,578,626,727,794,936 +0435_00176 20,54,94,107,118,141,153,207,231,250,261,284,480,481,508,530,626,635,727,730,752,984 +0435_00177 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0435_00178 22,36,73,89,98,153,168,170,216,227,240,260,311,326,327,330,346,347,369,385,435,439,458,461,467,495,562,576,608,626,647,651,660,698,719,727,787,791,804,858,883,936,959,968,974,1014 +0435_00179 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0435_00180 15,20,26,60,89,94,153,159,207,222,231,244,261,285,288,330,331,343,401,414,417,453,470,480,492,494,499,508,530,566,567,586,605,609,618,626,637,641,655,659,670,677,688,690,692,698,726,727,746,752,762,772,795,802,806,818,851,884,936,948,949,952,961,964,1022 +0435_00181 22,36,54,57,89,148,153,266,347,369,461,495,508,555,588,626,647,692,693,719,743,763,785,791,796,936,954,959,974 +0435_00182 20,77,94,153,391,424,436,480,481,497,508,530,556,592,626,727,752,778,803,864,913,976 +0435_00183 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 +0435_00184 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 +0435_00185 20,94,107,134,153,207,212,232,390,458,480,508,511,542,568,602,626,727,813,889,909,936 +0435_00186 20,80,110,144,153,159,198,207,270,298,313,326,353,360,363,366,384,390,407,434,492,493,503,508,516,529,530,535,552,554,626,664,669,681,727,748,751,766,831,886,889,915,917,929,948,977 +0435_00187 13,15,25,26,44,53,75,89,104,115,134,144,184,214,222,245,269,274,280,288,292,351,400,458,473,492,499,508,540,547,566,586,626,666,690,696,703,723,757,772,782,783,793,799,818,822,874,936,948,951,968,976,1022 +0435_00188 20,39,94,107,134,153,196,207,312,390,480,508,511,531,626,727,807 +0435_00189 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 +0435_00190 20,94,134,141,177,188,213,260,261,304,347,469,505,508,510,549,550,551,626,666,712,720,727,741,778,812,825,850,948,968,980,1013 +0435_00191 20,94,107,207,266,341,403,481,508,516,626,717,727,739,809,926,947,986 +0435_00192 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 +0435_00193 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 +0435_00194 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0435_00195 20,52,72,94,107,118,134,141,153,182,207,270,281,424,481,508,550,558,620,626,635,640,676,697,727,733,819,947,968,970,989 +0435_00196 20,56,94,107,153,188,207,231,250,278,363,387,480,508,516,523,602,626,673,709,723,727,811,850,881,915,948,992,995,996,1015 +0435_00197 20,28,44,58,65,90,94,108,120,125,126,129,134,153,154,191,207,220,223,245,248,251,266,278,306,332,355,356,367,418,446,457,480,494,506,508,530,554,567,579,582,592,626,662,689,697,727,752,756,783,786,802,807,840,841,850,886,917,923,942,946,948,971,972,1010 +0435_00198 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 +0435_00199 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 +0435_00200 20,94,107,141,207,335,481,508,626,727,802,867,948 +0435_00201 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 +0435_00202 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 +0435_00203 20,94,107,118,141,153,207,231,250,298,441,481,508,515,626,635,679,727,778 +0435_00204 20,94,144,305,508,516,626,627,656,727,762,785,938,948,977,998 +0435_00205 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 +0435_00206 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 +0435_00207 15,20,89,90,137,153,252,339,341,440,463,481,497,508,530,547,569,659,662,664,727,737,772,773,778,820,940,951,998,1008 +0435_00208 6,20,94,96,107,134,145,167,207,251,390,421,487,508,523,550,601,626,647,727,758,772,866,930,968 +0435_00209 15,134,201,245,439,486,506,508,524,526,650,662,680,686,727,806,849,948 +0435_00210 20,58,94,207,297,419,508,626,719,727,748,802,948,950 +0435_00211 18,22,36,54,57,89,148,153,266,347,366,369,399,461,495,508,555,562,588,626,647,692,693,719,743,763,785,786,791,796,936,954,959,974 +0435_00212 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 +0435_00213 5,15,26,52,89,139,153,198,212,263,280,326,414,452,461,468,478,626,677,710,711,719,823,828,836,855,883,936,954 +0435_00214 20,94,144,305,402,508,626,727,757,948,977,1009 +0435_00215 20,62,94,96,134,136,145,153,178,270,274,354,421,480,487,508,530,550,588,626,666,727,752,778,786,819,851,968,976,977 +0435_00216 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 +0435_00217 20,94,107,141,207,390,406,423,481,508,544,563,621,626,727,802,948 +0435_00218 15,54,89,117,134,137,150,207,219,245,250,278,357,390,461,508,534,602,604,626,656,670,684,719,782,850,906,936,951 +0435_00219 15,54,57,64,67,79,89,120,122,129,132,134,139,150,153,161,163,168,245,269,300,309,319,337,347,364,386,405,422,446,452,461,475,481,486,492,506,508,524,530,555,566,582,588,600,609,615,626,631,662,669,671,672,692,763,783,784,787,791,792,823,836,850,860,868,887,889,900,920,930,936,954,964,968,974,1019 +0435_00220 15,19,54,56,57,65,89,122,134,139,153,161,172,266,318,319,347,349,361,405,422,436,445,446,452,461,481,486,508,524,525,555,558,566,580,584,588,625,626,629,678,690,692,693,728,743,755,760,763,783,784,791,836,850,887,920,930,936,954,960,964,968,974,975,1019 +0435_00221 69,153,207,326,390,495,538,576,626,697,704,874,892 +0435_00222 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 +0435_00223 20,21,77,94,118,130,153,343,353,446,480,481,508,530,626,649,727,752,982 +0435_00224 146,197,236,268,508,948 +0435_00225 20,94,144,153,480,508,550,596,603,626,670,727,847,948,997 +0435_00226 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 +0435_00227 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 +0435_00228 20,31,86,94,134,137,223,245,351,456,489,506,508,513,626,662,672,727,731,766,866,928,930,968,971,981,997 +0435_00229 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 +0435_00230 20,81,94,116,128,134,153,170,197,206,256,270,272,359,374,382,385,393,405,425,445,480,487,508,516,550,585,626,680,725,727,871,897,898,922,927,968 +0435_00231 1,11,14,15,24,26,40,60,85,89,94,104,118,134,166,167,168,175,195,220,222,235,237,260,261,292,312,316,337,347,421,445,473,492,496,501,505,515,524,540,549,550,589,596,618,666,686,687,751,763,772,778,792,812,883,903,948,968 +0435_00232 15,26,67,75,89,93,104,134,159,201,214,222,245,254,285,288,292,399,400,414,416,440,453,485,492,499,508,540,566,586,609,639,666,676,679,697,698,703,746,757,765,772,780,782,783,851,948,949,951,963,1022 +0435_00233 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 +0435_00234 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0435_00235 20,77,94,107,118,141,153,207,231,250,436,441,481,483,487,508,626,635,679,727,778,877,913 +0435_00236 77,134,145,153,181,226,262,270,281,353,356,369,381,476,481,515,550,601,626,640,711,740,786,913,968 +0435_00237 15,20,26,60,89,94,124,134,153,182,207,222,231,244,245,261,285,288,302,330,338,343,401,453,458,470,480,492,494,499,508,530,533,536,540,586,605,609,618,626,644,655,670,677,678,688,690,726,727,752,762,772,795,802,806,814,818,894,907,921,936,944,948,961,964,983 +0435_00238 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0435_00239 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 +0435_00240 15,89,122,134,139,153,155,167,169,199,236,245,277,311,326,330,434,452,461,506,508,524,569,582,612,626,632,657,662,766,782,791,805,806,836,850,920,930,936,952,964,968,974,1019 +0435_00241 15,20,79,80,89,93,94,107,118,121,123,134,137,141,153,159,172,185,207,225,231,245,250,264,270,301,360,366,374,381,392,422,441,479,480,481,493,497,508,516,528,530,547,553,562,626,635,643,647,660,662,679,709,722,727,734,743,773,778,789,887,891,913,952,981,1003,1008,1023 +0435_00242 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 +0435_00243 20,36,89,153,178,192,257,263,311,326,327,330,369,376,451,461,474,492,508,516,534,545,626,647,671,687,719,727,762,791,936,948,960,974 +0435_00244 20,81,94,116,134,169,170,272,385,393,405,456,487,508,550,585,619,626,725,727,897,898,922,968,1000 +0435_00245 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0435_00246 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 +0435_00247 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0435_00248 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 +0435_00249 2,15,134,201,226,233,245,350,424,506,508,553,559,569,628,662,723,766,981,1022 +0435_00250 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 +0435_00251 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 +0435_00252 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 +0435_00253 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 +0435_00254 47,134,195,203,245,270,405,422,481,506,508,552,578,587,604,662,668,686,789,887,899,914,968 +0435_00255 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 +0435_00256 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 +0435_00257 13,61,64,134,147,245,319,405,422,453,481,497,506,508,509,524,570,576,582,595,605,615,662,674,686,795,808,860,887,889,936,948,968,969,982 +0435_00258 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 +0435_00259 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 +0435_00260 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 +0435_00261 20,22,75,94,107,115,123,126,134,207,260,263,347,349,350,378,421,505,508,515,517,549,550,577,606,626,647,651,708,727,735,778,802,812,820,822,849,948,962,968,1001 +0435_00262 20,94,128,153,270,272,480,508,516,626,641,724,727,762,871,927,948,960 +0435_00263 20,94,129,134,169,456,508,550,620,626,635,640,676,727,733,897,947,966,968,1002 +0435_00264 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 +0435_00265 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 +0435_00266 4,15,19,32,56,65,89,124,134,139,146,163,172,192,238,252,269,288,319,326,369,383,405,422,436,453,461,464,481,486,508,524,525,539,540,558,566,580,598,625,626,629,678,690,701,711,719,728,755,783,815,816,887,905,908,919,936,952,959,960,968,974,975,979,1009 +0435_00267 20,94,107,141,199,207,241,406,481,508,544,626,727,750,802,948 +0435_00268 20,94,107,153,167,186,207,226,289,387,479,508,516,602,626,673,727,739,762,797,948,960,1006 +0435_00269 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0435_00270 20,46,53,94,144,153,341,355,480,481,508,541,596,603,626,670,675,678,727,783,948,978 +0435_00271 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0435_00272 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 +0435_00273 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 +0435_00274 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 +0435_00275 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 +0435_00276 20,94,144,305,370,373,508,551,626,727,948,977 +0435_00277 57,153,266,347,378,430,508,540,566,588,600,626,692,700,718,763,833,919,932,948,954,981,994 +0435_00278 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 +0435_00279 15,20,26,44,60,89,94,153,159,161,207,222,229,231,243,244,261,285,330,343,379,401,414,417,453,480,489,492,499,508,530,566,605,609,613,618,623,626,655,659,670,674,677,686,690,726,727,752,758,762,769,772,793,795,802,806,818,851,873,883,936,948,949,952,964,971,983,1009,1022 +0435_00280 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 +0435_00281 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 +0435_00282 26,73,89,139,153,170,291,311,313,326,327,330,336,346,347,356,369,392,399,435,448,461,486,499,505,530,547,555,562,565,570,579,610,613,626,660,679,719,720,732,734,770,784,785,787,791,796,816,829,861,862,883,936,937,974,994 +0435_00283 20,62,94,107,145,153,196,207,231,329,359,390,508,531,626,707,727,778,826,948,994,1017,1022 +0435_00284 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 +0435_00285 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0435_00286 20,36,51,52,75,94,96,107,118,134,141,153,207,278,283,298,315,335,353,481,487,508,533,550,626,635,640,675,696,719,727,945,968,989 +0435_00287 20,94,112,144,153,266,298,305,373,434,480,508,626,727,767,778,915,993 +0435_00288 20,77,94,107,153,207,481,508,541,590,626,677,727,802,849,929,948 +0435_00289 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 +0435_00290 15,60,134,201,204,226,233,237,245,295,404,508,523,662,665,933,983,1022 +0435_00291 5,7,14,15,20,21,25,26,45,49,88,89,117,134,148,153,165,214,222,236,245,255,285,288,300,308,315,326,351,357,363,399,408,490,492,499,508,513,547,566,603,614,626,647,656,671,727,742,772,782,816,825,855,898,926,930,948,949,968,1014,1022,1024 +0435_00292 20,77,118,153,270,272,360,364,424,436,480,481,508,516,630,632,633,643,727,762,778,913,948,960 +0435_00293 15,134,201,204,226,233,237,245,508,577,662,1022 +0435_00294 15,20,26,44,67,77,89,93,94,134,136,153,161,173,175,207,222,229,231,243,245,250,261,276,285,318,330,332,339,343,382,399,423,440,453,480,492,499,508,530,540,609,618,626,670,677,679,686,726,727,746,752,758,765,766,769,772,780,795,802,806,836,883,922,936,941,944,948,963,964,971,1009,1022 +0435_00295 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 +0435_00296 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 +0435_00297 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 +0435_00298 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 +0435_00299 14,15,17,25,26,38,39,53,89,101,117,121,134,140,161,209,214,216,222,240,255,258,267,282,288,315,354,373,405,448,461,492,499,513,562,566,577,601,610,622,626,656,671,732,742,770,772,782,801,816,825,855,862,909,921,934,939,944,948,949,968,969,973,984,1009,1014,1022 +0435_00300 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 +0435_00301 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 +0435_00302 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 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54,57,65,70,89,134,139,153,163,245,256,266,302,347,369,374,405,412,452,460,461,465,481,508,523,524,555,560,588,596,615,626,638,657,680,692,693,716,719,743,763,765,785,791,796,833,887,919,928,936,952,954,968,974,976 +0435_00308 20,30,91,94,134,153,185,198,207,231,261,339,436,480,508,511,530,626,680,727,752,773,802,948 +0435_00309 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 +0435_00310 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 +0435_00311 5,20,94,141,153,296,312,480,508,597,626,727,850,1000,1003 +0435_00312 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 +0435_00313 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4,6,15,20,26,89,94,140,150,153,178,185,207,216,223,250,263,326,390,395,461,474,486,492,508,516,570,576,587,626,632,704,720,727,757,762,770,819,829,836,837,855,874,896,936,946,948,960,1016,1023 +0435_00320 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 +0435_00321 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 +0435_00322 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 +0435_00323 15,20,56,58,89,94,115,122,130,134,195,237,240,261,274,364,454,456,473,507,508,626,727,762,772,817,934,948,968,972,998,1009,1022 +0435_00324 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 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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 +0435_00332 20,55,67,94,107,153,207,270,294,323,503,507,508,626,727,785,802,948,994 +0435_00333 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0435_00334 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 +0435_00335 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 +0435_00336 7,13,15,21,25,26,49,60,88,89,99,117,134,148,153,207,214,219,222,231,236,245,255,285,288,308,315,327,331,343,351,357,399,470,492,494,499,508,513,515,547,566,567,586,603,618,698,726,727,742,772,778,782,795,802,806,816,877,883,884,898,904,944,948,949,961,968,992,1022 +0435_00337 20,77,94,107,153,196,207,254,390,508,531,626,662,727,948,994 +0435_00338 20,94,128,153,480,508,516,626,727,802,897,909,927,948,998 +0435_00339 13,20,94,144,153,216,240,305,357,373,413,508,626,727,948,977,994 +0435_00340 20,94,117,469,486,508,626,663,669,727,762,850,904,948 +0435_00341 153,207,326,390,538,576,626,697,704,726,874,992,997 +0435_00342 20,57,58,94,115,172,347,454,508,539,588,626,692,712,719,727,779,872,954,995 +0435_00343 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 +0435_00344 20,88,94,153,326,391,411,480,497,508,530,556,626,662,666,727,752,778,803,918,942,976 +0435_00345 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 +0435_00346 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 +0435_00347 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 +0435_00348 20,71,77,94,107,118,141,153,207,360,481,508,626,635,727,849 +0435_00349 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 +0435_00350 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 +0435_00351 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 +0435_00352 29,50,77,134,142,153,293,354,356,372,383,465,479,481,515,522,541,550,615,626,640,654,662,676,762,778,786,797,812,813,833,849,893,896,913,940,947,968,974 +0435_00353 1,20,31,68,94,96,134,166,181,211,217,283,353,456,487,508,550,626,640,675,727,928,968 +0435_00354 15,20,28,89,94,134,240,300,392,456,508,521,536,540,599,626,693,719,727,743,767,773,836,856,908,936,968,1009 +0435_00355 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 +0435_00356 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 +0435_00357 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 +0435_00358 26,73,89,139,153,170,291,311,313,326,327,330,336,346,347,356,369,392,399,435,448,461,486,499,505,530,547,555,562,565,570,579,610,613,626,660,679,719,720,732,734,770,784,785,787,791,796,816,829,861,862,883,931,936,937,974,994 +0435_00359 15,20,26,88,89,94,171,213,279,318,490,508,570,599,600,626,675,719,727,819,822,836,855,936 +0435_00360 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0435_00361 20,69,101,102,103,114,134,138,144,153,158,207,249,263,270,353,360,363,372,373,384,404,453,461,465,476,497,508,514,516,552,570,581,593,629,657,662,670,685,706,713,746,748,809,837,847,850,881,915,948,968,983,984,989,998,1012 +0435_00362 134,245,264,266,416,452,464,491,508,524,528,576,585,623,638,657,686,769,877,948,955,968,986,987 +0435_00363 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 +0435_00364 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0435_00365 20,94,134,153,207,213,277,390,480,508,511,626,661,727,802,948 +0435_00366 15,16,20,25,26,36,52,62,92,94,109,134,136,141,148,163,171,211,220,222,237,278,304,345,353,451,484,499,508,514,515,526,531,539,551,576,603,627,645,652,717,762,772,801,803,850,948,951,1022 +0435_00367 20,77,94,107,153,167,180,207,225,231,424,436,458,481,504,508,512,516,602,613,626,637,673,727,739,762,778,797,897,913,948,960 +0435_00368 15,16,17,21,35,89,110,118,134,153,170,195,210,215,220,226,245,260,269,311,320,330,335,336,347,350,353,361,369,381,392,399,419,435,438,461,473,476,486,500,508,512,515,529,547,550,555,562,579,588,591,626,640,648,660,661,676,683,719,724,727,734,748,750,753,759,785,787,791,798,811,816,827,863,872,918,935,936,947,948,968,970,974,994,996,1006 +0435_00369 25,73,89,96,134,153,170,181,220,311,326,327,330,346,347,369,408,420,433,435,448,461,473,487,522,550,562,597,605,626,660,696,705,719,724,787,790,791,905,936,945,956,968,974,986 +0435_00370 15,20,26,44,45,60,80,89,92,99,146,153,159,161,207,222,229,231,236,243,244,270,285,314,343,360,366,371,379,401,414,417,453,479,489,492,499,508,516,530,566,605,609,613,618,621,623,626,655,659,670,674,686,690,726,727,758,762,769,772,793,795,802,806,808,818,851,873,883,936,948,949,952,964,970,971,983,1009,1022 +0435_00371 15,20,29,89,96,118,128,132,134,145,146,153,167,187,207,248,286,326,347,380,388,419,421,461,487,508,512,524,536,550,572,576,596,601,612,626,628,647,686,714,727,762,811,824,863,904,919,942,948,956,964,968,974,1000,1009 +0435_00372 20,94,153,391,480,497,508,530,556,626,662,727,752,778,803,918,976 +0435_00373 20,94,153,391,480,497,508,530,556,626,727,752,778,803,918,976 +0435_00374 20,64,94,153,188,278,325,382,480,508,530,586,626,670,727,752,850 +0435_00375 15,20,26,44,45,58,60,77,80,89,92,99,136,146,153,159,161,173,175,207,222,229,231,236,243,244,270,276,285,314,318,332,343,360,366,371,382,401,453,479,480,492,499,508,516,530,605,609,618,621,626,655,670,686,690,726,727,746,758,762,769,772,795,802,806,808,818,836,883,922,933,936,941,948,957,964,970,971,983,1009 diff --git a/processed_data/0435/0435_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0435/0435_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..0dabda0fb --- /dev/null +++ b/processed_data/0435/0435_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,192 @@ +id bits.on +0435_00002 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 +0435_00003 17,20,94,100,144,153,298,302,326,373,480,504,508,512,617,626,632,666,727,767,842,948,977,999 +0435_00004 10,15,20,39,89,94,134,199,201,217,245,264,331,411,462,506,508,540,553,560,617,626,662,677,707,712,727,981,1022 +0435_00005 20,94,107,141,153,188,206,207,217,231,310,363,423,481,508,581,626,727,776,789,881,915,948,992,1015 +0435_00011 20,94,107,113,141,153,207,231,341,343,429,440,481,508,530,626,702,727,760,767,836,897,940 +0435_00015 11,15,20,65,94,107,153,207,222,323,326,390,508,538,576,626,646,701,727,880,943,951,978,1015 +0435_00021 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 +0435_00023 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 +0435_00025 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 +0435_00028 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 +0435_00029 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 +0435_00031 20,94,107,141,153,207,326,455,481,508,576,626,727,776,789,963 +0435_00032 20,94,107,116,141,153,207,340,341,353,440,481,508,511,626,727,776,779,789 +0435_00033 15,20,32,79,89,94,199,233,237,411,438,508,626,662,677,727,772,924 +0435_00035 20,94,107,207,247,370,508,516,626,657,686,727,739,762,797,802,948,960,973 +0435_00036 20,39,49,56,61,63,77,94,107,138,153,207,255,366,401,481,496,508,516,527,626,649,655,687,727,739,802,829,948,981 +0435_00038 3,5,11,15,20,26,28,35,60,80,89,94,109,134,167,184,193,213,214,222,224,245,246,272,285,297,311,365,396,405,419,435,491,499,508,513,531,540,552,556,570,582,626,636,651,656,682,687,691,696,723,725,727,733,743,765,772,812,819,838,876,916,934,936,941,948,964,965,968,969,991,998 +0435_00039 15,31,50,67,77,85,89,127,131,132,134,137,139,153,168,245,283,311,314,317,319,326,361,405,413,422,430,436,442,461,479,486,508,524,544,582,614,626,631,662,699,704,742,783,787,791,814,824,836,866,936,964,968,974,980,985 +0435_00040 20,94,211,406,469,486,508,626,627,692,719,727,755,762,850,904,948 +0435_00041 22,89,200,247,260,337,423,461,562,565,626,647,669,690,716,719,720,864,936,948,974,986 +0435_00042 22,29,89,179,197,200,247,260,408,461,562,565,612,626,647,716,719,720,768,936,948,974 +0435_00045 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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 +0435_00057 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 +0435_00059 20,39,49,94,107,141,153,171,207,266,481,508,527,545,626,727,776,789,802,948 +0435_00061 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 +0435_00064 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 +0435_00066 49,153,207,300,323,326,390,576,626,701,758,775,808 +0435_00068 20,93,94,107,141,153,202,207,217,231,259,261,341,463,481,508,545,626,642,659,698,704,727,756,771,776,778,789,833,915 +0435_00069 60,85,87,89,95,143,153,201,207,260,262,300,311,323,326,347,351,359,375,390,402,410,433,442,461,518,523,538,562,576,626,643,668,689,701,719,743,775,802,876,918,936,974,996 +0435_00070 15,35,57,89,109,127,128,134,139,153,173,245,266,283,314,346,347,405,413,442,452,460,461,465,481,508,523,524,555,560,588,596,615,626,657,687,692,716,743,763,765,814,816,824,833,887,894,924,928,932,936,952,954,964,968,974,980 +0435_00072 20,41,94,107,141,153,207,228,254,326,365,481,490,508,626,727,802,835,875,948,994 +0435_00073 67,77,85,89,132,134,137,139,145,153,159,168,197,209,212,245,304,311,315,317,319,326,351,387,390,401,405,422,436,442,461,479,486,508,524,544,582,614,626,631,662,699,704,710,719,743,783,787,804,836,866,936,968,974 +0435_00075 20,56,62,94,96,107,134,141,145,153,207,230,270,276,301,421,480,481,487,508,511,516,531,550,558,588,626,655,700,727,731,739,743,776,820,888,907,917,920,950,968,989,992 +0435_00076 19,36,56,57,65,89,105,119,131,134,139,153,155,159,172,173,177,197,207,211,212,219,220,240,245,253,257,262,269,292,300,319,324,347,351,364,367,387,390,394,399,400,401,403,405,411,422,423,436,442,461,467,475,481,486,489,492,506,508,515,522,524,525,532,538,555,558,560,563,566,580,582,585,596,603,607,615,616,622,625,626,629,647,653,655,658,662,668,678,690,691,692,701,710,719,728,746,755,758,763,775,783,841,860,874,887,900,919,934,935,936,948,954,960,968,974,975,980,990,997,1006,1018,1024 +0435_00079 10,45,89,134,153,188,207,210,245,267,287,326,390,426,460,461,464,508,534,573,576,582,626,656,676,827,873,1022 +0435_00081 26,85,89,139,153,181,200,216,229,232,260,269,300,311,323,326,343,347,399,442,452,461,467,469,493,557,562,590,621,625,626,646,657,698,703,711,719,743,829,846,855,878,936,974 +0435_00084 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22,46,54,60,85,87,89,153,177,187,209,235,266,279,311,326,347,351,402,410,434,442,450,461,471,523,555,562,626,647,658,689,719,729,732,743,864,884,936,974,986,994 +0435_00135 22,46,54,60,85,87,89,153,177,187,209,229,235,266,279,282,300,311,326,347,351,410,434,442,450,461,471,555,562,626,647,658,719,729,732,743,864,884,936,974,986,994 +0435_00140 20,84,94,107,141,145,153,207,228,242,254,294,365,481,508,598,626,727,802,948,994 +0435_00144 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 +0435_00146 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 +0435_00147 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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 +0435_00157 20,94,107,141,153,207,217,231,326,348,481,508,566,626,666,727,776,789,890 +0435_00158 15,153,207,323,326,390,533,538,562,576,626,701,702 +0435_00159 15,153,207,300,323,326,390,538,576,626,638,657,674,701,775,880,918,943,944 +0435_00167 20,94,107,134,153,207,277,313,390,398,480,508,511,626,694,727,943 +0435_00170 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 +0435_00173 11,20,94,107,112,134,145,153,207,272,390,480,508,511,626,727,778,822,833,857,978,1010 +0435_00174 20,94,107,207,390,508,626,727,802,864,948,1010 +0435_00175 11,20,65,80,94,107,207,390,412,489,508,538,620,626,646,727,978,988,992,1015 +0435_00176 20,94,105,107,141,153,207,217,231,261,327,480,481,508,530,583,626,684,727,752,776,789 +0435_00177 85,89,147,153,261,284,311,326,351,442,461,539,562,582,617,626,689,690,719,743,851,936,974,1009 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57,76,89,109,134,139,153,159,173,177,197,212,245,266,274,347,351,387,401,405,442,452,460,461,465,481,508,523,524,555,560,588,596,615,626,631,657,681,692,716,719,743,763,765,807,833,874,887,928,936,952,954,968,974,980,997 +0435_00311 5,20,94,141,153,296,312,480,508,597,626,727,850,1000,1003 +0435_00313 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 +0435_00315 29,34,134,153,167,207,227,279,390,474,487,515,516,527,550,586,626,640,647,658,659,667,676,781,792,802,845,867,904,940,948,968,998,1007 +0435_00319 8,15,20,26,89,94,153,178,207,216,243,263,323,326,390,393,413,429,457,461,474,492,508,516,570,576,594,626,691,701,727,750,758,760,762,770,819,829,833,837,848,855,936,948,960,981,1000,1008 +0435_00321 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 +0435_00322 20,51,94,107,141,153,174,207,217,231,270,294,341,353,360,481,504,508,516,545,552,626,643,727,771,776,778,789,986 +0435_00326 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 +0435_00329 20,94,211,406,469,486,508,626,627,692,719,727,755,762,850,904,948 +0435_00330 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 +0435_00334 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 +0435_00335 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 +0435_00336 13,15,25,26,49,60,72,76,85,87,89,134,141,148,153,205,207,215,222,223,231,245,255,285,291,311,312,315,351,356,357,399,452,477,499,503,508,513,515,566,594,595,603,613,755,759,768,772,778,801,802,836,849,860,875,890,904,909,944,948,964,968,969,976,992,1019,1022 +0435_00341 15,153,207,268,300,323,326,390,533,538,562,576,580,626,638,701,775,918,944 +0435_00343 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 +0435_00346 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 +0435_00347 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 +0435_00349 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 +0435_00350 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 +0435_00351 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 +0435_00354 15,20,39,89,94,134,240,328,350,424,456,470,479,508,520,540,545,626,719,727,767,856,920,931,936,938,968,973,1009 +0435_00355 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 +0435_00356 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 +0435_00358 1,26,39,46,54,60,63,85,87,89,94,139,153,161,162,174,177,183,209,229,278,279,282,287,300,311,313,326,347,351,385,410,434,442,450,461,464,471,486,496,499,523,551,555,557,562,626,654,719,729,732,743,753,829,852,868,936,974,994,1015 +0435_00359 15,20,26,39,89,94,187,193,213,502,508,548,570,599,626,675,719,727,819,855,936,974,976 +0435_00361 20,69,101,102,103,114,134,138,144,153,158,207,249,263,270,353,360,363,372,373,384,404,453,461,465,476,497,508,514,516,552,570,581,593,629,657,662,670,685,706,713,746,748,809,837,847,850,881,915,948,968,983,984,989,998,1012 +0435_00365 20,94,134,153,207,390,480,508,511,626,721,727,802,807,948,984 +0435_00366 15,16,20,25,26,36,52,62,92,94,109,134,136,141,148,163,171,211,220,222,237,278,304,345,353,451,484,499,508,514,515,526,531,539,551,576,603,627,645,652,717,762,772,801,803,850,948,951,1022 +0435_00368 15,16,17,21,30,58,89,92,93,134,153,177,195,200,220,226,245,247,260,269,278,279,298,300,321,330,335,337,347,351,353,361,369,381,419,423,438,442,461,471,476,493,500,508,511,515,523,529,533,550,555,557,562,588,591,626,635,640,648,651,661,676,683,691,700,719,748,750,759,785,798,808,811,827,872,918,927,935,936,947,948,968,970,974,994,996,1006,1015 +0435_00369 25,70,85,89,93,96,134,153,181,197,200,216,220,300,311,326,347,351,408,420,433,442,448,461,487,493,533,550,557,562,602,605,626,689,696,705,719,742,743,765,936,945,956,968,974 +0435_00370 4,5,15,20,26,45,49,60,76,80,85,87,89,92,99,108,118,146,153,159,163,207,222,228,231,236,243,252,270,281,285,290,314,316,326,340,351,352,360,366,401,402,408,424,437,479,482,499,508,516,524,530,566,609,626,657,690,713,727,753,759,772,777,802,808,818,851,860,879,936,948,964,969,970,976,987,999,1003,1009,1015,1022 +0435_00371 10,15,20,71,89,96,104,118,128,132,134,145,146,153,167,207,219,296,326,333,347,349,421,461,478,480,487,494,500,508,524,540,550,576,601,626,647,686,727,742,762,784,834,849,863,871,923,948,956,964,968,972,974,983,1004,1006,1009,1021 +0435_00375 4,5,15,20,26,35,39,45,49,60,64,76,80,85,87,89,92,99,118,120,146,152,153,159,163,170,180,207,222,228,231,236,243,252,270,281,285,290,314,316,326,351,360,366,368,370,391,401,408,420,424,437,479,499,508,516,524,530,552,594,602,609,626,664,690,726,727,753,758,759,772,802,808,818,860,936,948,949,964,970,976,999,1009 diff --git a/processed_data/0435/0435_fingerprints_maccs_canonical_success.tsv b/processed_data/0435/0435_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..66e61d0de --- /dev/null +++ b/processed_data/0435/0435_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,376 @@ +id bits.on +0435_00001 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 +0435_00002 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 +0435_00003 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 +0435_00004 37,43,53,54,77,80,89,90,91,92,95,97,98,104,106,110,111,117,120,121,123,127,131,132,136,137,139,140,142,143,146,151,154,156,157,158,159,161,163,164,165 +0435_00005 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0435_00006 53,89,123,131,136,139,140,146,154,157,159,160,164 +0435_00007 54,72,74,90,104,115,123,131,132,139,146,149,152,154,155,157,159,160,164 +0435_00008 25,38,43,53,65,77,79,80,84,92,95,97,98,105,106,110,113,117,120,121,125,127,131,133,135,136,137,142,143,145,151,154,156,158,159,161,162,163,164,165 +0435_00009 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 +0435_00010 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 +0435_00011 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 +0435_00012 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 +0435_00013 82,84,90,91,100,104,111,118,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0435_00014 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 +0435_00015 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 +0435_00016 53,74,84,97,104,111,116,123,131,132,139,149,151,154,155,156,157,158,159,160,161,164 +0435_00017 90,91,104,113,123,127,131,132,139,140,143,144,146,150,152,154,155,157,159,162,163,164,165 +0435_00018 90,104,115,123,131,132,136,139,140,146,154,155,157,159,160,164 +0435_00019 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 +0435_00020 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 +0435_00021 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0435_00022 65,83,90,91,96,104,105,121,123,131,132,137,139,151,154,155,156,157,159,161,162,163,164,165 +0435_00023 65,83,96,99,105,121,123,131,137,139,151,154,156,157,159,161,162,163,164,165 +0435_00024 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 +0435_00025 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 +0435_00026 74,115,123,139,141,149,154,155,157,159,160,162,163,164,165 +0435_00027 90,104,115,116,123,132,136,139,146,147,152,154,155,157,159,160,164 +0435_00028 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 +0435_00029 72,93,99,113,126,127,139,143,144,149,150,152,157,159,160,162,163,164,165 +0435_00030 72,123,136,139,146,152,154,157,159,162,163,164,165 +0435_00031 53,54,82,84,89,90,95,104,109,111,123,131,139,146,151,153,154,155,156,157,158,159,161,164 +0435_00032 53,54,80,84,90,92,95,97,104,110,111,117,123,131,132,136,139,142,146,151,154,155,156,157,158,159,161,164 +0435_00033 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0435_00034 65,95,98,121,123,137,139,154,156,157,159,161,162,163,164,165 +0435_00035 54,92,95,110,117,123,131,136,139,146,149,151,154,156,157,158,159,160,161,164 +0435_00036 54,74,79,82,84,90,92,95,100,104,110,111,115,117,123,128,131,132,136,139,142,146,149,151,153,154,155,156,157,158,159,160,161,164 +0435_00037 65,66,74,85,86,93,95,98,100,108,109,111,112,115,116,121,122,125,126,132,137,138,141,142,145,147,148,149,152,153,155,156,157,158,160,161,162,163,164,165 +0435_00038 26,50,66,74,76,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0435_00039 38,53,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,104,105,109,110,111,113,117,120,121,122,127,128,129,131,132,133,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0435_00040 50,76,99,123,131,136,139,140,146,154,157,159,160,164 +0435_00041 53,54,57,72,89,98,123,127,131,137,139,140,143,146,150,152,157,159,160,163,164,165 +0435_00042 53,54,57,72,89,98,123,127,131,137,139,140,143,146,150,152,157,159,160,163,164,165 +0435_00043 54,82,84,95,100,104,123,131,132,139,151,153,154,155,157,158,159,161,164 +0435_00044 90,104,113,123,127,131,132,139,143,146,147,152,154,155,157,159,162,163,164,165 +0435_00045 26,39,40,48,50,55,58,60,61,66,67,69,73,76,88,91,96,99,102,105,106,108,112,115,116,118,124,126,127,128,129,130,132,136,139,140,141,143,145,146,147,148,149,150,152,154,157,159,160,163,164,165 +0435_00046 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 +0435_00047 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 +0435_00048 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 +0435_00049 53,89,104,123,131,132,136,139,140,146,154,155,157,159,164 +0435_00050 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 +0435_00051 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 +0435_00052 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 +0435_00053 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0435_00054 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 +0435_00055 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0435_00056 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 +0435_00057 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 +0435_00058 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 +0435_00059 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0435_00060 84,123,131,133,135,139,151,154,156,157,158,159,161,162,163,164,165 +0435_00061 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 +0435_00062 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 +0435_00063 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0435_00064 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 +0435_00065 72,74,90,115,123,132,136,139,146,149,152,154,155,157,159,160,164 +0435_00066 53,54,72,82,89,90,91,104,109,129,131,132,138,139,140,146,152,153,155,157,159,164 +0435_00067 54,79,82,84,91,92,95,100,104,110,111,117,123,129,131,132,136,138,139,142,146,151,153,154,155,156,157,158,159,161,164 +0435_00068 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0435_00069 53,54,57,72,82,89,90,91,98,104,109,123,126,127,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0435_00070 29,37,38,43,48,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0435_00071 75,79,82,83,84,85,90,91,92,95,96,100,110,111,117,118,121,122,123,128,129,131,132,136,137,138,139,142,146,147,148,150,151,153,154,155,156,157,158,159,161,164,165 +0435_00072 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0435_00073 38,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,109,110,113,117,120,121,122,127,131,132,133,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0435_00074 89,104,108,109,114,123,126,129,132,136,139,140,146,153,154,155,157,159,160,164 +0435_00075 53,54,79,84,90,92,95,97,104,110,111,117,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,161,162,163,164,165 +0435_00076 29,37,38,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,112,113,117,120,121,122,124,125,126,127,128,130,131,132,133,135,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0435_00077 53,65,83,96,97,105,121,123,131,137,139,151,154,156,157,159,161,162,163,164,165 +0435_00078 53,54,65,83,95,96,97,105,113,121,127,131,137,139,143,151,152,156,157,161,162,163,164,165 +0435_00079 54,57,72,82,83,89,96,104,109,123,127,131,132,136,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0435_00080 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0435_00081 53,54,57,72,82,83,89,90,91,96,98,104,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0435_00082 53,82,89,90,104,109,123,131,132,139,146,147,153,154,155,157,159,164 +0435_00083 34,50,76,90,99,104,123,131,132,136,139,140,146,154,155,157,159,164 +0435_00084 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0435_00085 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0435_00086 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0435_00087 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 +0435_00088 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 +0435_00089 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 +0435_00090 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 +0435_00091 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 +0435_00092 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 +0435_00093 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 +0435_00094 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 +0435_00095 54,84,95,131,139,151,152,156,157,158,160,161,162,163,164,165 +0435_00096 90,91,104,118,123,127,129,131,132,139,143,146,147,152,154,157,159,163,164,165 +0435_00097 123,131,136,139,140,144,146,150,154,157,159,162,163,164,165 +0435_00098 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 +0435_00099 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 +0435_00100 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 +0435_00101 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 +0435_00102 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 +0435_00103 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0435_00104 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0435_00105 53,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0435_00106 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,154,155,157,159,164 +0435_00107 54,72,90,104,113,123,127,131,132,139,140,143,146,152,154,155,157,159,162,163,164,165 +0435_00108 72,93,113,126,127,139,143,144,150,152,157,159,160,162,163,164,165 +0435_00109 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 +0435_00110 39,40,48,51,54,55,58,60,61,67,69,73,84,88,90,91,95,102,104,106,111,112,123,124,130,131,132,136,139,140,146,147,148,151,153,154,155,156,157,158,159,161,164 +0435_00111 53,54,65,77,79,80,83,84,90,95,96,104,111,120,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,164,165 +0435_00112 29,30,48,49,54,72,74,82,85,86,89,90,93,95,100,102,104,106,109,111,112,115,116,122,124,126,128,130,131,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0435_00113 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 +0435_00114 29,43,48,53,54,57,69,72,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0435_00115 30,49,74,85,86,93,95,100,112,115,122,123,132,141,148,149,153,154,155,157,158,159,160,161,164 +0435_00116 25,43,77,78,84,93,106,119,131,142,151,156,158,160,161 +0435_00117 53,65,77,79,83,96,97,104,111,120,121,123,131,132,137,139,142,151,154,155,156,157,159,161,162,164,165 +0435_00118 54,82,90,91,95,98,100,104,111,118,121,123,129,131,137,139,147,151,153,154,156,157,158,159,161,163,164,165 +0435_00119 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 +0435_00120 29,43,48,65,69,89,90,91,95,97,98,102,106,109,112,113,121,124,126,127,130,131,136,137,139,140,143,144,146,148,150,152,153,154,155,156,157,159,160,161,162,163,164,165 +0435_00121 38,65,77,79,80,83,96,98,105,120,121,137,142,151,156,161,162,163,165 +0435_00122 84,123,131,133,135,139,151,154,156,157,158,159,161,162,163,164,165 +0435_00123 90,91,104,118,123,131,132,136,139,140,146,147,154,155,157,159,164 +0435_00124 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 +0435_00125 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0435_00126 65,82,83,90,91,92,93,96,100,104,105,108,110,111,113,116,117,121,126,127,131,137,142,143,147,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0435_00127 53,54,57,62,72,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0435_00128 54,57,72,89,98,105,113,120,123,125,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0435_00129 54,72,74,82,90,95,97,100,104,105,109,113,116,125,126,127,131,132,138,139,143,145,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0435_00130 54,66,72,90,91,96,104,105,108,112,113,115,116,118,127,128,129,131,132,139,143,144,145,146,147,150,152,157,159,160,162,163,164,165 +0435_00131 50,76,99,105,127,136,143,144,145,150,152,154,159,160,162,163,164,165 +0435_00132 26,50,66,72,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,132,136,139,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0435_00133 53,54,65,77,79,80,82,83,84,90,91,95,96,104,109,111,120,121,131,137,139,142,151,153,155,156,157,158,161,162,164,165 +0435_00134 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 +0435_00135 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 +0435_00136 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0435_00137 53,54,72,82,89,90,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 +0435_00138 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0435_00139 53,82,84,90,97,100,104,111,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0435_00140 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0435_00141 92,110,113,117,127,131,133,135,139,143,151,152,154,156,157,158,159,160,161,162,163,164,165 +0435_00142 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0435_00143 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 +0435_00144 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 +0435_00145 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 +0435_00146 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 +0435_00147 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 +0435_00148 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 +0435_00149 99,123,131,136,139,140,146,154,157,159,164 +0435_00150 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0435_00151 53,54,57,72,89,98,123,127,131,137,139,140,143,146,150,152,154,157,159,163,164,165 +0435_00152 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 +0435_00153 54,72,90,104,123,131,132,139,146,152,154,155,157,159,162,163,164,165 +0435_00154 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 +0435_00155 57,83,96,109,118,123,127,132,137,143,147,153,154,157,159,164,165 +0435_00156 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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 +0435_00261 93,105,113,123,125,126,127,139,143,145,146,149,152,154,157,159,160,162,163,164,165 +0435_00262 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 +0435_00263 113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0435_00264 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0435_00265 114,123,139,154,155,157,159,160,162,163,164,165 +0435_00266 29,38,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,127,130,131,132,133,135,137,139,140,142,143,145,146,148,150,151,152,153,156,157,158,159,161,162,163,164,165 +0435_00267 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 +0435_00268 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 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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 +0435_00279 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0435_00280 72,90,113,123,127,131,132,136,139,140,143,146,152,154,155,157,159,162,163,164,165 +0435_00281 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 +0435_00282 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0435_00283 54,72,90,91,104,114,115,116,118,123,131,132,139,146,147,152,154,155,157,159,160,164 +0435_00284 113,123,127,131,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0435_00285 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0435_00286 54,84,90,95,104,111,113,123,127,131,139,143,144,146,150,151,152,154,155,156,157,158,159,161,162,163,164,165 +0435_00287 53,54,66,72,89,90,91,104,112,123,131,132,136,139,140,146,152,154,155,157,159,164 +0435_00288 53,82,84,90,97,100,115,123,131,139,151,153,154,155,157,158,159,160,161,164 +0435_00289 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 +0435_00290 82,90,91,92,98,100,104,110,111,117,118,121,127,129,132,137,143,147,151,153,154,156,158,161,163,164,165 +0435_00291 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 +0435_00292 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 +0435_00293 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 +0435_00294 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 +0435_00295 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 +0435_00296 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 +0435_00297 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0435_00298 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 +0435_00299 17,26,50,57,65,66,71,76,83,90,91,94,96,97,99,102,104,105,108,112,115,116,118,120,121,124,127,128,129,132,137,139,143,144,145,147,149,150,152,157,159,160,161,162,163,164,165 +0435_00300 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 +0435_00301 93,113,123,126,127,139,143,146,152,154,157,159,160,162,163,164,165 +0435_00302 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 +0435_00303 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 +0435_00304 29,43,48,69,72,89,90,102,106,108,109,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,149,152,153,154,155,157,159,160,164 +0435_00305 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 +0435_00306 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 +0435_00307 29,37,38,43,48,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0435_00308 90,91,104,115,116,123,129,131,132,136,139,140,146,147,154,155,157,159,160,164 +0435_00309 113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0435_00310 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 +0435_00311 99,104,123,129,131,132,136,139,140,146,154,155,157,159,164 +0435_00312 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 +0435_00313 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 +0435_00314 66,74,90,104,112,115,123,131,132,136,139,140,146,149,154,155,157,159,160,164 +0435_00315 54,82,86,93,95,100,104,113,115,127,131,132,139,143,151,152,153,155,157,158,159,160,161,162,163,164,165 +0435_00316 132,154,155,162,163,164,165 +0435_00317 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 +0435_00318 57,72,83,96,123,137,139,146,152,154,157,159,162,164,165 +0435_00319 53,54,57,72,82,89,90,92,95,97,98,104,109,110,112,117,123,127,131,132,133,136,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0435_00320 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 +0435_00321 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 +0435_00322 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 +0435_00323 34,50,76,90,91,99,108,116,123,129,139,147,154,157,159,160,163,164,165 +0435_00324 65,95,97,98,121,123,131,136,137,139,140,144,146,150,154,156,157,159,161,162,163,164,165 +0435_00325 90,114,123,139,154,155,157,159,160,162,163,164,165 +0435_00326 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 +0435_00327 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 +0435_00328 53,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0435_00329 50,76,99,123,131,136,139,140,146,154,157,159,160,164 +0435_00330 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 +0435_00331 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0435_00332 89,91,114,116,123,132,136,139,146,149,152,154,155,157,159,160,164 +0435_00333 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0435_00334 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 +0435_00335 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 +0435_00336 26,50,66,74,76,96,99,105,108,112,115,116,118,127,128,129,132,141,143,145,147,149,150,152,154,155,160,163,164,165 +0435_00337 54,72,90,104,114,123,131,132,139,146,152,154,155,157,159,160,164 +0435_00338 54,82,86,93,95,100,104,115,123,131,132,139,151,153,154,155,157,158,159,160,161,164 +0435_00339 54,66,72,90,104,112,114,115,123,131,132,139,146,149,152,154,155,157,159,160,164 +0435_00340 50,74,76,99,123,139,149,154,157,159,160,164 +0435_00341 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0435_00342 29,34,43,48,69,72,76,99,102,106,112,123,124,126,130,131,136,139,140,146,148,152,154,157,159,164 +0435_00343 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 +0435_00344 82,90,91,104,109,118,123,128,129,131,132,139,146,147,153,154,155,157,159,164 +0435_00345 65,95,98,105,121,123,125,137,139,145,154,156,157,159,161,162,163,164,165 +0435_00346 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 +0435_00347 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 +0435_00348 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 +0435_00349 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 +0435_00350 50,66,74,76,99,108,112,115,116,118,123,139,141,147,149,150,154,157,159,160,163,164,165 +0435_00351 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 +0435_00352 65,82,83,84,90,91,96,100,104,105,111,113,121,127,131,137,139,142,143,147,151,152,153,155,156,157,158,161,162,163,164,165 +0435_00353 53,89,113,123,127,131,139,143,144,146,150,152,154,157,159,162,163,164,165 +0435_00354 50,53,54,72,76,89,90,91,99,104,123,127,131,132,139,140,143,146,150,152,154,157,159,163,164,165 +0435_00355 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 +0435_00356 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 +0435_00357 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 +0435_00358 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0435_00359 53,54,66,72,89,90,91,104,112,123,127,131,132,139,140,143,146,150,152,154,157,159,163,164,165 +0435_00360 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0435_00361 21,24,38,43,45,49,56,57,63,70,71,74,76,77,79,82,83,85,86,88,90,91,93,94,95,96,97,99,100,102,104,108,111,115,119,122,124,128,129,130,131,132,137,138,141,142,146,147,148,149,151,152,153,155,156,158,159,160,161,162,164,165 +0435_00362 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 +0435_00363 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 +0435_00364 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0435_00365 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 +0435_00366 50,66,74,76,99,108,112,115,116,118,141,147,149,150,154,160,163,164,165 +0435_00367 54,82,84,90,91,92,95,100,104,108,110,111,117,118,123,129,131,136,139,142,146,147,151,153,154,155,156,157,158,159,160,161,164 +0435_00368 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0435_00369 53,54,57,72,82,89,90,91,98,109,113,123,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165 +0435_00370 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0435_00371 16,19,22,57,75,82,83,85,89,93,95,96,97,98,101,105,109,111,116,120,121,122,123,126,127,132,137,139,140,143,145,146,148,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0435_00372 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0435_00373 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0435_00374 90,104,123,132,136,139,146,147,154,155,157,159,164 +0435_00375 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 diff --git a/processed_data/0435/0435_fingerprints_maccs_isomeric_success.tsv b/processed_data/0435/0435_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..ca354d4b6 --- /dev/null +++ b/processed_data/0435/0435_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,192 @@ +id bits.on +0435_00002 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 +0435_00003 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 +0435_00004 37,43,53,54,77,80,89,90,91,92,95,97,98,104,106,110,111,117,120,121,123,127,131,132,136,137,139,140,142,143,146,151,154,156,157,158,159,161,163,164,165 +0435_00005 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0435_00011 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 +0435_00015 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 +0435_00021 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0435_00023 65,83,96,99,105,121,123,131,137,139,151,154,156,157,159,161,162,163,164,165 +0435_00025 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 +0435_00028 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 +0435_00029 72,93,99,113,126,127,139,143,144,149,150,152,157,159,160,162,163,164,165 +0435_00031 53,54,82,84,89,90,95,104,109,111,123,131,139,146,151,153,154,155,156,157,158,159,161,164 +0435_00032 53,54,80,84,90,92,95,97,104,110,111,117,123,131,132,136,139,142,146,151,154,155,156,157,158,159,161,164 +0435_00033 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0435_00035 54,92,95,110,117,123,131,136,139,146,149,151,154,156,157,158,159,160,161,164 +0435_00036 54,74,79,82,84,90,92,95,100,104,110,111,115,117,123,128,131,132,136,139,142,146,149,151,153,154,155,156,157,158,159,160,161,164 +0435_00038 26,50,66,74,76,90,91,99,104,105,108,112,115,116,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0435_00039 38,53,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,104,105,109,110,111,113,117,120,121,122,127,128,129,131,132,133,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0435_00040 50,76,99,123,131,136,139,140,146,154,157,159,160,164 +0435_00041 53,54,57,72,89,98,123,127,131,137,139,140,143,146,150,152,157,159,160,163,164,165 +0435_00042 53,54,57,72,89,98,123,127,131,137,139,140,143,146,150,152,157,159,160,163,164,165 +0435_00045 26,39,40,48,50,55,58,60,61,66,67,69,73,76,88,91,96,99,102,105,106,108,112,115,116,118,124,126,127,128,129,130,132,136,139,140,141,143,145,146,147,148,149,150,152,154,157,159,160,163,164,165 +0435_00047 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 +0435_00051 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 +0435_00052 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 +0435_00053 54,84,90,95,104,111,114,123,131,139,151,154,155,156,157,158,159,160,161,164 +0435_00054 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 +0435_00055 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0435_00056 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 +0435_00057 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 +0435_00059 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0435_00061 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 +0435_00064 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 +0435_00066 53,54,72,82,89,90,91,104,109,129,131,132,138,139,140,146,152,153,155,157,159,164 +0435_00068 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0435_00069 53,54,57,72,82,89,90,91,98,104,109,123,126,127,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0435_00070 29,37,38,43,48,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0435_00072 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0435_00073 38,53,54,57,62,65,72,75,77,79,80,82,83,85,89,90,91,92,95,96,97,98,105,109,110,113,117,120,121,122,127,131,132,133,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0435_00075 53,54,79,84,90,92,95,97,104,110,111,117,123,131,132,136,139,140,142,146,151,154,155,156,157,158,159,161,162,163,164,165 +0435_00076 29,37,38,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,112,113,117,120,121,122,124,125,126,127,128,130,131,132,133,135,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0435_00079 54,57,72,82,83,89,96,104,109,123,127,131,132,136,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0435_00081 53,54,57,72,82,83,89,90,91,96,98,104,109,112,120,123,126,127,128,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0435_00084 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0435_00086 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0435_00087 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 +0435_00088 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 +0435_00090 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 +0435_00091 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 +0435_00093 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 +0435_00094 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 +0435_00095 54,84,95,131,139,151,152,156,157,158,160,161,162,163,164,165 +0435_00099 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 +0435_00100 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 +0435_00102 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 +0435_00104 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0435_00106 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,154,155,157,159,164 +0435_00109 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 +0435_00110 39,40,48,51,54,55,58,60,61,67,69,73,84,88,90,91,95,102,104,106,111,112,123,124,130,131,132,136,139,140,146,147,148,151,153,154,155,156,157,158,159,161,164 +0435_00111 53,54,65,77,79,80,83,84,90,95,96,104,111,120,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,164,165 +0435_00112 29,30,48,49,54,72,74,82,85,86,89,90,93,95,100,102,104,106,109,111,112,115,116,122,124,126,128,130,131,132,138,139,140,141,146,147,148,149,152,153,155,157,158,159,160,161,164 +0435_00113 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 +0435_00114 29,43,48,53,54,57,69,72,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0435_00119 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 +0435_00124 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 +0435_00125 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0435_00127 53,54,57,62,72,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0435_00130 54,66,72,90,91,96,104,105,108,112,113,115,116,118,127,128,129,131,132,139,143,144,145,146,147,150,152,157,159,160,162,163,164,165 +0435_00132 26,50,66,72,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,132,136,139,141,143,145,146,147,149,150,152,154,157,159,160,163,164,165 +0435_00133 53,54,65,77,79,80,82,83,84,90,91,95,96,104,109,111,120,121,131,137,139,142,151,153,155,156,157,158,161,162,164,165 +0435_00134 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 +0435_00135 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 +0435_00140 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0435_00144 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 +0435_00146 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 +0435_00147 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 +0435_00148 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 +0435_00149 99,123,131,136,139,140,146,154,157,159,164 +0435_00150 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0435_00151 53,54,57,72,89,98,123,127,131,137,139,140,143,146,150,152,154,157,159,163,164,165 +0435_00152 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 +0435_00153 54,72,90,104,123,131,132,139,146,152,154,155,157,159,162,163,164,165 +0435_00154 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 +0435_00157 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 +0435_00158 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0435_00159 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0435_00167 53,54,72,89,90,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0435_00170 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 +0435_00173 53,54,72,89,90,91,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0435_00174 54,72,123,131,139,146,152,154,157,159,160,164 +0435_00175 53,54,72,89,123,131,136,139,140,146,152,154,157,159,164 +0435_00176 54,84,90,91,95,104,111,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 +0435_00177 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 +0435_00178 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 +0435_00179 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0435_00180 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0435_00181 29,43,48,53,54,57,69,72,83,89,90,91,96,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,164,165 +0435_00184 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 +0435_00186 14,53,54,66,67,72,74,80,82,88,89,90,91,92,95,97,100,104,109,110,111,112,115,117,118,124,128,129,131,132,136,138,139,140,141,142,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0435_00187 26,50,66,76,90,96,99,104,105,108,112,115,116,118,127,128,129,132,139,143,145,147,149,150,152,154,157,159,160,163,164,165 +0435_00190 93,99,113,123,126,127,139,143,146,152,154,157,159,160,162,163,164,165 +0435_00192 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 +0435_00193 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 +0435_00195 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0435_00196 54,86,88,90,91,93,95,104,110,111,115,116,117,123,131,136,139,146,147,151,153,154,155,156,157,158,159,160,161,164 +0435_00197 34,45,50,53,65,76,80,83,90,91,92,96,99,104,108,110,111,116,117,118,120,121,123,127,128,129,131,132,136,137,139,140,141,142,143,144,146,147,149,150,151,154,155,156,157,158,159,160,161,162,164,165 +0435_00200 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0435_00201 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 +0435_00202 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 +0435_00205 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 +0435_00206 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 +0435_00211 29,43,48,53,54,57,69,72,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0435_00212 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 +0435_00213 53,54,57,72,82,89,90,91,98,104,109,112,123,127,129,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 +0435_00216 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 +0435_00217 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0435_00218 53,54,57,72,83,89,96,123,127,131,136,137,139,140,143,146,150,152,154,157,159,164,165 +0435_00219 25,29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0435_00220 29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,96,97,98,102,104,105,106,109,110,111,112,117,120,121,122,124,126,127,128,129,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0435_00221 53,54,72,82,89,90,91,104,109,128,131,132,138,139,140,146,152,153,155,157,159,164 +0435_00226 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 +0435_00227 50,66,74,76,99,108,112,115,116,118,123,139,141,147,149,150,154,157,159,160,163,164,165 +0435_00229 90,91,99,104,108,114,118,123,128,129,132,139,147,154,155,157,159,160,164 +0435_00231 66,75,85,86,93,98,100,101,105,108,111,112,113,115,116,118,121,122,126,127,128,129,137,143,144,145,147,148,149,152,153,156,157,158,160,161,162,163,164,165 +0435_00232 66,96,105,108,112,115,116,118,127,128,129,132,136,143,145,147,149,150,152,154,159,160,163,164,165 +0435_00233 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 +0435_00234 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 +0435_00235 54,82,84,90,91,95,100,104,111,118,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0435_00237 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 +0435_00238 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 +0435_00240 37,53,57,62,65,72,75,77,80,82,83,85,89,90,91,92,96,97,98,104,106,109,110,111,113,117,120,121,122,127,128,129,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0435_00241 36,37,43,54,77,79,81,82,83,84,88,90,91,92,95,96,100,101,104,105,106,110,111,117,118,120,121,123,127,128,129,131,132,136,137,138,139,140,142,143,146,147,151,153,154,155,156,157,158,159,161,164,165 +0435_00243 53,54,57,72,82,89,90,91,92,95,97,98,109,110,117,123,127,131,132,133,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0435_00246 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 +0435_00248 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 +0435_00252 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 +0435_00253 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 +0435_00255 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 +0435_00256 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 +0435_00258 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 +0435_00260 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 +0435_00261 93,105,113,123,125,126,127,139,143,145,146,149,152,154,157,159,160,162,163,164,165 +0435_00264 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0435_00266 29,38,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,127,130,131,132,133,135,137,139,140,142,143,145,146,148,150,151,152,153,156,157,158,159,161,162,163,164,165 +0435_00267 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 +0435_00268 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 +0435_00271 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 +0435_00272 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 +0435_00279 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0435_00282 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0435_00289 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 +0435_00291 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 +0435_00294 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 +0435_00297 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0435_00299 17,26,50,57,65,66,71,76,83,90,91,94,96,97,99,102,104,105,108,112,115,116,118,120,121,124,127,128,129,132,137,139,143,144,145,147,149,150,152,157,159,160,161,162,163,164,165 +0435_00303 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 +0435_00304 29,43,48,69,72,89,90,102,106,108,109,112,114,115,116,118,123,124,126,128,129,130,131,132,136,138,139,140,146,147,148,149,152,153,154,155,157,159,160,164 +0435_00305 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 +0435_00307 29,37,38,43,48,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0435_00311 99,104,123,129,131,132,136,139,140,146,154,155,157,159,164 +0435_00313 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 +0435_00315 54,82,86,93,95,100,104,113,115,127,131,132,139,143,151,152,153,155,157,158,159,160,161,162,163,164,165 +0435_00319 53,54,57,72,82,89,90,92,95,97,98,104,109,110,112,117,123,127,131,132,133,136,137,139,140,143,146,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0435_00321 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 +0435_00322 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 +0435_00326 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 +0435_00329 50,76,99,123,131,136,139,140,146,154,157,159,160,164 +0435_00330 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 +0435_00334 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 +0435_00335 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 +0435_00336 26,50,66,74,76,96,99,105,108,112,115,116,118,127,128,129,132,141,143,145,147,149,150,152,154,155,160,163,164,165 +0435_00341 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0435_00343 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 +0435_00346 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 +0435_00347 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 +0435_00349 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 +0435_00350 50,66,74,76,99,108,112,115,116,118,123,139,141,147,149,150,154,157,159,160,163,164,165 +0435_00351 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 +0435_00354 50,53,54,72,76,89,90,91,99,104,123,127,131,132,139,140,143,146,150,152,154,157,159,163,164,165 +0435_00355 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 +0435_00356 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 +0435_00358 53,54,57,72,82,83,89,90,91,96,98,109,112,120,123,126,127,128,131,132,137,138,139,140,143,145,146,150,152,153,155,157,159,163,164,165 +0435_00359 53,54,66,72,89,90,91,104,112,123,127,131,132,139,140,143,146,150,152,154,157,159,163,164,165 +0435_00361 21,24,38,43,45,49,56,57,63,70,71,74,76,77,79,82,83,85,86,88,90,91,93,94,95,96,97,99,100,102,104,108,111,115,119,122,124,128,129,130,131,132,137,138,141,142,146,147,148,149,151,152,153,155,156,158,159,160,161,162,164,165 +0435_00365 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 +0435_00366 50,66,74,76,99,108,112,115,116,118,141,147,149,150,154,160,163,164,165 +0435_00368 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0435_00369 53,54,57,72,82,89,90,91,98,109,113,123,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165 +0435_00370 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0435_00371 16,19,22,57,75,82,83,85,89,93,95,96,97,98,101,105,109,111,116,120,121,122,123,126,127,132,137,139,140,143,145,146,148,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0435_00375 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 diff --git a/processed_data/0435/0435_fingerprints_pubchem_canonical_success.tsv b/processed_data/0435/0435_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..6fa00e6f7 --- /dev/null +++ b/processed_data/0435/0435_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,376 @@ +id bits.on +0435_00001 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 +0435_00002 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 +0435_00003 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 +0435_00004 10,11,15,16,19,20,21,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,561,567,580,581,593,594,603,614,618,637,638,644,646,647,648,651,655,660,683,686,687,688 +0435_00005 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0435_00006 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,582,589,618,640,643 +0435_00007 10,11,19,20,284,285,287,309,333,334,336,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,685,709,710 +0435_00008 10,11,15,16,17,19,20,179,181,182,186,188,189,256,257,258,259,284,285,286,287,300,333,341,345,346,352,353,356,358,359,360,366,371,373,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,436,438,439,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,503,505,507,520,522,524,528,531,536,537,539,540,541,546,547,548,550,554,556,561,570,573,578,581,586,594,597,602,603,612,614,622,625,629,637,644,646,648,655,657,658,674,675 +0435_00009 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 +0435_00010 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 +0435_00011 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 +0435_00012 10,19,20,21,31,284,285,287,293,309,315,345,349,353,381,407,412,421,426,441,444,453,457 +0435_00013 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 +0435_00014 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 +0435_00015 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 +0435_00016 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 +0435_00017 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 +0435_00018 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 +0435_00019 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 +0435_00020 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 +0435_00021 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 +0435_00022 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 +0435_00023 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 +0435_00024 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 +0435_00025 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 +0435_00026 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 +0435_00027 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 +0435_00028 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 +0435_00029 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 +0435_00030 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,385,407,417,421,431,433,435,441,442,444,447,453,463,471,491,494,517,521,525,536,538,553,554,557,565,571,579,580,583,585,596,598,600,604,609,618,619,624,635,638,641,642,656,661,665,669,672,673,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0435_00031 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,582,618,640,643,644 +0435_00032 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 +0435_00033 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0435_00034 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,341,345,346,352,353,356,358,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,432,435,436,438,441,442,443,444,446,447,448,450,453,454,462,465,471,473,483,491,492,494,495,496,503,507,517,521,522,524,525,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,620,624,629,634,635,638,641,642,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,690,693 +0435_00035 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,603,618,644,646,647,657,660 +0435_00036 10,11,12,15,16,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,685,709,710 +0435_00037 10,11,12,13,15,16,19,179,180,181,182,186,256,257,258,284,285,286,287,333,334,338,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,375,377,385,388,391,392,397,404,406,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,593,595,596,600,601,604,605,608,609,614,615,616,619,620,629,634,635,638,641,642,656,657,658,660,661,665,666,667,669,678,679,680,681,684,689,690,697,698,699,709,710,711,713 +0435_00038 10,11,12,13,19,20,21,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,433,435,441,442,444,447,453,491,525,536,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0435_00039 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0435_00040 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 +0435_00041 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0435_00042 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0435_00043 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,381,394,407,421,441,444,453,529,537,567 +0435_00044 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0435_00045 10,11,12,13,19,20,21,34,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,409,417,421,431,433,435,442,444,447,459,460,491,525,536,557,580,583,600,638,641,642,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,819,840,861 +0435_00046 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 +0435_00047 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 +0435_00048 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 +0435_00049 10,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,582,589,618,640,643 +0435_00050 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 +0435_00051 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 +0435_00052 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 +0435_00053 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0435_00054 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 +0435_00055 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 +0435_00056 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 +0435_00057 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 +0435_00058 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 +0435_00059 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 +0435_00060 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 +0435_00061 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 +0435_00062 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,685,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,762,778,799,825 +0435_00063 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 +0435_00064 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 +0435_00065 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,709,710 +0435_00066 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,618,638,640,664,682 +0435_00067 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,537,541,567,570,603,612,644,646,647,657,660 +0435_00068 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0435_00069 10,11,12,19,20,21,22,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0435_00070 10,11,12,15,16,19,20,21,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0435_00071 10,11,15,16,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,392,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,646,647,657,660,681,684,685,692,696,703 +0435_00072 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 +0435_00073 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0435_00074 10,11,19,20,21,284,285,287,309,333,345,347,353,367,375,381,406,407,421,441,444,453,536,582,589,615,618,640,643 +0435_00075 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0435_00076 10,11,12,13,15,16,17,18,19,20,21,22,31,32,144,146,147,151,154,179,180,181,182,184,185,186,191,192,193,200,256,257,258,259,260,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,447,448,450,451,452,454,457,465,471,473,483,485,486,488,489,491,492,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,602,603,604,608,609,612,613,614,615,618,619,622,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,663,664,665,666,669,675,678,679,680,681,682,683,684,689,691,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0435_00077 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,644,656,657,658,661,665,666,668,669,672,673,674,678,679,680,681,683,684,685,686,689,690,693,697,698,699,705,709,710,711,713,759,822 +0435_00078 10,11,12,15,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,462,465,471,473,483,491,492,496,498,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,544,546,547,549,550,553,556,557,565,567,571,574,575,577,578,579,583,585,586,588,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,639,641,642,644,652,653,656,657,658,660,661,665,666,668,669,678,679,680,681,684,689,690,697,699,709,710,711,759,822 +0435_00079 10,11,19,20,21,144,147,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,433,441,444,453,463,536,538,568,572,580,582,583,589,606,615,618,638,640,643,663,664,680,681,685,687,690,691,693,694,702,706 +0435_00080 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,640,641,642,652,654,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0435_00081 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0435_00082 10,19,20,284,285,287,309,333,345,347,353,367,381,407,421,441,444,453,536,572,582,618,640,643 +0435_00083 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,441,442,444,447,453,491,536,554,557,574,580,600,618,638,642,668,673,682,687,688 +0435_00084 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,682,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0435_00085 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0435_00086 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 +0435_00087 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 +0435_00088 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 +0435_00089 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 +0435_00090 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 +0435_00091 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 +0435_00092 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 +0435_00093 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 +0435_00094 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 +0435_00095 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 +0435_00096 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 +0435_00097 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,596,598,600,604,609,618,619,620,624,635,638,641,642,656,661,665,668,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +0435_00098 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,465,471,491,494,517,521,525,529,536,537,541,550,553,554,557,565,567,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,629,634,635,641,646,647,657,660,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0435_00099 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 +0435_00100 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 +0435_00101 10,11,12,19,20,21,179,180,256,284,285,287,309,333,340,342,345,347,353,356,367,371,372,375,382,383,385,406,407,417,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,615,618,619,620,621,627,631,633,635,638,640,641,642,652,656,661,663,664,665,667,669,678,679,680,681,690,762,825 +0435_00102 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 +0435_00103 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 +0435_00104 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 +0435_00105 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,720,736,757,783,799,820 +0435_00106 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 +0435_00107 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,557,565,568,571,572,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0435_00108 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,367,371,372,375,382,383,385,406,407,417,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,690,762,825 +0435_00109 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 +0435_00110 10,11,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,409,415,421,441,444,453,458,459,460,466,529,536,537,567,580,618,638,644 +0435_00111 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0435_00112 10,11,12,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,407,408,412,426,457,541,567,568,572,618,640,660,664 +0435_00113 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 +0435_00114 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 +0435_00115 10,11,15,19,20,284,285,286,287,345,346,352,353,366,375,381,391,392,421,441,444,453,537,541,567,603,660 +0435_00116 10,15,16,284,286,300,366,375,376,391,394,419,451,454,488 +0435_00117 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,539,540,541,546,547,548,557,561,570,571,573,580,581,586,593,597,598,600,612,614,618,637,638,639,642,644,655,656,658,666,675,683,686 +0435_00118 10,11,15,19,20,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,680,681,684,685,690,693 +0435_00119 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 +0435_00120 10,11,12,15,19,20,21,31,179,181,182,256,257,284,285,286,287,309,315,333,334,341,342,345,346,347,352,353,356,357,358,359,366,367,371,373,374,375,377,382,383,385,388,391,397,404,407,408,412,417,419,421,426,431,432,436,437,438,442,443,444,446,447,448,449,450,454,457,462,465,471,473,483,491,492,494,496,498,499,507,521,522,524,525,531,536,539,540,541,542,544,546,549,550,553,554,556,557,565,567,571,574,575,578,579,580,582,583,585,586,588,591,593,596,598,600,601,604,607,608,609,614,618,619,620,624,626,629,634,635,638,639,641,642,643,652,656,657,658,660,661,665,666,668,669,672,678,679,680,681,682,683,684,685,686,687,690,692,703,704,709,710,711,713 +0435_00121 10,11,15,16,17,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,341,345,346,352,356,358,359,360,366,371,373,374,376,377,378,379,380,385,387,388,389,390,391,393,394,397,400,401,404,417,419,432,436,438,439,442,443,446,447,448,450,451,454,465,473,483,485,486,488,489,492,496,500,503,505,507,520,522,524,528,529,531,539,540,541,546,547,548,550,556,561,570,573,577,586,594,597,602,612,614,622,629,637,644,655,658,675 +0435_00122 10,11,15,19,20,179,180,256,284,285,286,287,300,309,333,334,341,345,352,353,356,357,371,372,377,378,381,385,394,407,417,421,431,435,438,441,442,444,447,450,453,465,471,491,494,503,517,521,525,536,546,547,549,550,553,554,557,565,571,574,575,579,580,583,585,593,596,598,600,601,604,608,609,618,619,620,624,634,635,638,641,642,644,656,661,665,666,668,669,672,673,678,679,680,681,683,684,685,686,689,690,693,699,705,709,710,711,738,801 +0435_00123 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695 +0435_00124 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 +0435_00125 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 +0435_00126 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,334,341,342,345,346,352,353,356,357,358,359,366,367,371,372,373,374,375,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,406,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,477,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,566,571,574,575,577,578,579,583,585,586,590,593,595,596,600,601,604,605,607,608,609,614,619,620,627,629,634,635,638,641,642,644,646,647,652,656,657,658,661,665,666,667,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0435_00127 10,11,12,13,19,20,21,22,179,180,182,185,186,187,189,193,200,207,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0435_00128 10,11,12,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,259,260,262,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,604,605,607,609,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,688,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,736,741,756,757,762,778,799,804,819,820,825 +0435_00129 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,386,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,567,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,614,615,619,620,621,627,633,635,638,639,641,642,644,652,656,657,660,661,663,664,665,667,669,678,679,680,681,689,690,697,699,700,709,710,711,713,736,756,757,799,819,820 +0435_00130 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,568,571,572,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,691,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,841,861,862,867 +0435_00131 10,11,12,19,20,179,180,183,186,256,284,285,287,333,334,342,345,353,356,357,371,372,375,385,417,421,431,433,435,442,444,447,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,619,624,635,641,661,665,669,672,673,678,679,680,685,688,689,693,697,705,709,710,711,713,756,819 +0435_00132 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0435_00133 10,11,15,16,19,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,347,352,353,356,358,359,366,367,371,373,374,376,377,380,388,390,391,393,394,397,400,401,404,407,417,419,432,436,438,442,443,446,447,448,450,451,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,539,540,541,546,547,548,557,561,567,570,571,572,573,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,692,703 +0435_00134 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 +0435_00135 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 +0435_00136 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0435_00137 10,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,582,618,640,643,664 +0435_00138 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0435_00139 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 +0435_00140 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 +0435_00141 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 +0435_00142 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,699,705 +0435_00143 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0435_00144 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 +0435_00145 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,260,261,284,285,286,287,300,309,333,334,340,341,342,345,347,352,353,356,357,358,359,367,371,372,375,377,378,381,385,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,441,442,443,444,447,450,453,454,465,471,473,483,491,496,503,507,521,524,525,528,531,536,539,540,546,547,549,550,553,556,557,565,571,572,574,575,578,579,580,583,585,586,593,594,596,601,602,604,608,609,614,618,619,620,622,629,634,635,638,639,641,642,644,656,657,658,661,665,666,668,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711,713 +0435_00146 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 +0435_00147 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 +0435_00148 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 +0435_00149 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 +0435_00150 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 +0435_00151 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 +0435_00152 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 +0435_00153 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 +0435_00154 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 +0435_00155 10,11,19,20,144,147,284,285,287,333,345,347,353,367,381,406,421,441,444,453,536,580,615,638,687 +0435_00156 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,546,547,550,553,556,557,565,568,571,572,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,664,665,666,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,704,705,709,710,711,713,759,822 +0435_00157 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 +0435_00158 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 +0435_00159 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 +0435_00160 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,587,618,644 +0435_00161 10,11,19,20,21,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685,691,694,695,709,711 +0435_00162 10,11,19,20,179,182,284,285,287,333,340,342,345,347,353,367,375,381,406,421,441,444,453,536,580,583,615,638,680,681,685,690,693,694,706 +0435_00163 10,11,15,19,179,180,256,284,285,286,287,300,333,334,345,352,353,356,357,371,372,385,394,417,421,431,435,440,442,444,447,452,465,471,491,494,517,521,525,536,550,553,554,557,565,571,579,580,583,585,593,596,598,600,604,608,609,619,624,634,635,641,661,665,669,672,673,678,679,680,684,685,689,693,705,709,710,711 +0435_00164 10,11,12,13,15,16,19,20,34,144,146,147,179,180,181,182,186,256,257,258,259,260,284,285,286,287,294,300,333,334,341,342,345,346,350,352,353,354,356,357,358,359,366,367,369,371,372,373,374,375,376,377,378,380,382,383,385,387,388,390,391,393,394,397,400,401,404,406,413,415,417,419,431,432,435,436,438,442,443,446,447,448,450,451,454,458,465,466,469,471,473,474,476,477,479,483,485,486,488,489,490,491,492,496,499,500,503,505,507,508,517,520,521,522,524,525,528,531,539,540,541,542,543,546,547,548,549,550,553,556,557,561,565,566,570,571,573,574,575,577,578,579,583,585,586,587,590,593,595,596,597,600,601,604,605,607,608,609,612,614,619,620,627,629,634,635,637,638,639,641,642,644,652,653,655,656,657,658,661,665,666,667,669,675,678,679,680,681,683,684,690,692,703,704,709,710,711,722,743,771,785,806,834 +0435_00165 10,11,12,13,15,16,179,180,186,187,214,219,220,256,258,284,285,286,333,334,341,345,346,352,356,357,366,371,372,375,377,378,385,391,392,417,431,435,438,442,447,450,465,471,491,496,503,517,521,525,541,546,547,550,553,557,565,571,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,759,822 +0435_00166 10,11,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,618,638 +0435_00167 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0435_00168 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,618,638,682,687,688 +0435_00169 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 +0435_00170 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 +0435_00171 10,11,19,20,31,34,284,285,287,315,345,347,353,367,375,408,412 +0435_00172 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0435_00173 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 +0435_00174 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 +0435_00175 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 +0435_00176 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 +0435_00177 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 +0435_00178 10,11,12,13,19,20,21,22,23,179,182,186,189,193,196,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0435_00179 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0435_00180 10,11,12,13,19,20,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +0435_00181 10,11,19,20,21,22,31,144,147,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,681,682,691 +0435_00182 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 +0435_00183 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 +0435_00184 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 +0435_00185 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 +0435_00186 10,11,12,13,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,334,335,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,421,440,444,452,463,529,536,538,541,567,572,580,581,593,594,614,618,638,640,644,646,647,657,660,683,687,709,712 +0435_00187 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,557,572,580,583,600,618,638,641,642,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,819,861 +0435_00188 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0435_00189 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 +0435_00190 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,549,553,554,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,619,620,627,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,689,690,709,710,711,715,778 +0435_00191 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 +0435_00192 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 +0435_00193 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 +0435_00194 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 +0435_00195 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0435_00196 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,367,369,375,381,391,393,394,407,413,421,441,444,449,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,660 +0435_00197 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,546,550,553,554,556,557,565,571,578,579,580,583,585,586,593,594,596,601,604,608,609,614,618,619,629,634,635,638,641,644,646,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713 +0435_00198 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 +0435_00199 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 +0435_00200 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 +0435_00201 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 +0435_00202 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 +0435_00203 10,11,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,689,690,693,699,705 +0435_00204 10,11,15,19,20,284,285,286,287,300,309,333,334,337,341,345,352,353,366,375,381,391,393,394,407,421,441,444,453,529,536,537,541,567,603,618,644,660 +0435_00205 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 +0435_00206 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 +0435_00207 10,11,12,15,19,34,35,144,147,284,285,286,287,294,300,333,345,350,352,353,354,369,394,421,440,444,452,536,580,583,593,644,680,684,685,689,693,697,705 +0435_00208 10,11,12,19,20,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,385,407,417,421,431,435,441,442,444,447,453,463,471,491,517,521,525,536,538,549,553,557,565,568,571,572,574,575,579,580,583,585,596,598,600,604,609,618,619,620,635,638,641,642,656,661,664,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711 +0435_00209 10,11,15,16,19,20,144,146,147,284,285,286,287,300,345,346,352,353,366,375,376,391,392,393,394,421,440,444,452,537,541,561,570,603,612,637,644,646,647,648,651,655 +0435_00210 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 +0435_00211 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 +0435_00212 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 +0435_00213 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0435_00214 10,11,19,20,21,284,285,287,309,333,334,335,345,353,375,381,407,421,441,444,453,536,582,589,618,640,643 +0435_00215 10,11,12,19,20,179,180,256,284,285,287,309,333,334,345,353,356,357,371,372,381,385,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,600,604,609,618,619,635,638,641,661,665,669,678,679,680,681,685,689,690,693,697,699,700,705,709,710,711 +0435_00216 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 +0435_00217 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0435_00218 10,11,19,20,21,144,147,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,437,441,444,449,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0435_00219 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0435_00220 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0435_00221 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 +0435_00222 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 +0435_00223 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 +0435_00224 10,19,20,34,284,294,369,375,413,415,458,460 +0435_00225 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 +0435_00226 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 +0435_00227 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 +0435_00228 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,341,345,352,353,356,358,359,371,372,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,438,440,441,442,443,444,447,450,451,452,453,454,462,465,473,483,485,488,489,491,494,495,496,503,505,507,520,524,525,528,531,536,537,539,540,546,547,549,550,554,556,557,561,567,571,573,574,575,580,581,586,593,594,597,598,601,602,603,614,618,620,622,624,625,629,634,637,638,642,644,646,648,651,655,656,658,660,666,668,672,673,674,675,683,686,687,688 +0435_00229 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 +0435_00230 10,11,12,15,16,19,20,179,181,182,256,257,284,285,286,287,300,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,393,394,397,404,407,417,419,421,431,435,436,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,529,531,536,537,539,540,541,546,547,550,553,554,556,557,565,567,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,603,604,608,609,614,619,624,625,629,634,635,641,646,647,657,658,660,661,665,666,669,672,673,674,678,679,684,685,696,709,710 +0435_00231 10,11,12,13,15,19,179,180,181,182,183,186,187,193,200,256,284,285,286,287,333,334,335,336,339,341,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,619,620,627,635,638,641,642,652,656,657,661,665,667,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,712,713,715,736,756,777,778,780,798,799,801,819,822 +0435_00232 10,11,12,13,19,20,144,145,179,180,186,187,193,194,284,285,287,333,334,335,336,342,345,353,375,421,433,444,536,580,583,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,861 +0435_00233 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 +0435_00234 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 +0435_00235 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0435_00236 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,342,345,346,352,353,356,357,366,371,372,382,383,385,394,407,417,431,435,442,447,471,491,499,517,521,525,529,542,543,545,549,553,557,565,568,571,574,575,579,583,585,591,593,596,600,604,607,608,609,618,619,620,632,635,638,641,642,644,652,656,661,664,665,668,669,678,679,680,681,684,689,690,692,697,699,700,709,710,711,715,736,762,778,799,825 +0435_00237 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,433,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,694,697,698,699,700,705,706,709,710,711,712,713,777,778,798,799,819,840,861 +0435_00238 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 +0435_00239 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 +0435_00240 10,11,12,15,16,19,20,21,144,147,179,181,182,256,257,284,285,286,287,300,309,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,435,436,440,442,443,444,446,447,448,450,451,452,454,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0435_00241 10,11,12,13,15,16,17,19,20,21,34,144,146,147,151,154,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,376,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,561,567,570,580,583,587,593,612,614,618,637,638,644,646,647,655,657,659,680,681,684,685,689,690,693,697,705 +0435_00242 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 +0435_00243 10,11,12,15,19,20,21,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,393,394,406,407,421,440,444,452,529,541,564,567,568,572,583,593,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,690,691,692,702,703,704 +0435_00244 10,11,15,19,20,179,181,182,256,257,284,285,286,287,309,333,334,345,346,352,353,356,357,359,366,371,372,373,374,377,381,385,388,391,397,404,407,417,419,421,431,435,436,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,494,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,549,550,553,554,556,557,565,571,574,575,577,578,579,580,581,583,585,586,593,596,598,600,601,604,608,609,614,618,619,620,624,625,629,634,635,638,639,641,642,656,657,658,661,665,666,668,669,672,673,674,678,679,681,684,685,692,696,703,709,710 +0435_00245 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0435_00246 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 +0435_00247 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 +0435_00248 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 +0435_00249 10,11,15,16,19,20,179,181,182,284,285,286,287,300,333,345,346,352,353,366,376,391,393,394,421,440,444,452,529,536,541,561,581,594,614,637,644,646,647,648,651,655 +0435_00250 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 +0435_00251 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 +0435_00252 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 +0435_00253 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 +0435_00254 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 +0435_00255 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 +0435_00256 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 +0435_00257 10,11,15,16,17,19,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,648,655,658,674,675 +0435_00258 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 +0435_00259 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 +0435_00260 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 +0435_00261 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,336,342,345,353,356,357,367,371,372,375,381,382,383,385,386,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,549,553,557,565,566,571,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,618,619,620,627,635,638,641,642,652,656,661,665,667,669,678,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,713,714,715,735,736,756,777,778,798,799,819 +0435_00262 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 +0435_00263 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,702,705,706,709,710,711,715,778 +0435_00264 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 +0435_00265 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 +0435_00266 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0435_00267 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 +0435_00268 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 +0435_00269 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 +0435_00270 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,375,376,381,391,392,394,407,419,421,441,444,451,453,489,520,537,541,561,567,597,603,655,660 +0435_00271 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 +0435_00272 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 +0435_00273 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 +0435_00274 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 +0435_00275 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 +0435_00276 10,11,19,20,284,285,287,309,333,334,338,342,345,353,375,381,407,421,441,444,453,463,536,538,568,618,664 +0435_00277 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 +0435_00278 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 +0435_00279 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0435_00280 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 +0435_00281 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 +0435_00282 10,11,12,13,19,20,21,22,23,144,147,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0435_00283 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 +0435_00284 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 +0435_00285 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 +0435_00286 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,683,684,685,689,690,691,693,694,697,699,702,705,706,709,710,711,757,820 +0435_00287 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 +0435_00288 10,11,15,19,20,284,285,286,287,300,309,333,334,336,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,581,618,639,644 +0435_00289 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 +0435_00290 10,11,15,19,179,181,182,284,285,286,287,300,333,345,346,352,353,366,391,393,394,421,440,444,452,529,536,541,580,583,593,614,644,646,647,657,684,685,696 +0435_00291 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0435_00292 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 +0435_00293 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 +0435_00294 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,433,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,694,697,698,699,700,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 +0435_00295 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 +0435_00296 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 +0435_00297 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 +0435_00298 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 +0435_00299 10,11,12,13,15,19,20,144,145,146,147,151,179,180,183,186,187,193,256,257,284,285,286,287,302,309,333,334,335,336,338,342,345,346,352,353,356,357,359,366,371,373,374,375,377,382,385,388,396,407,417,418,419,421,424,428,429,431,433,435,436,442,443,444,446,447,448,450,455,461,465,471,491,494,499,515,521,524,525,531,536,539,542,546,549,550,554,556,557,559,565,571,574,580,581,583,585,593,596,600,601,607,609,618,620,625,634,635,638,639,641,653,661,665,666,669,672,673,674,678,679,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0435_00300 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 +0435_00301 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 +0435_00302 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 +0435_00303 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 +0435_00304 10,11,12,13,14,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,406,408,412,421,426,441,444,453,457,536,568,580,583,615,638,640,663,680,681,685,689,690,693,697,699,705 +0435_00305 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 +0435_00306 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 +0435_00307 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0435_00308 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 +0435_00309 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 +0435_00310 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 +0435_00311 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 +0435_00312 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 +0435_00313 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 +0435_00314 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 +0435_00315 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,660,661,665,668,669,678,679,680,681,682,684,689,690,692,697,699,700,703,709,710,711,736,799 +0435_00316 10,11,12,19,179,180,256,284,285,287,333,334,345,347,353,356,357,367,371,372,385,417,421,431,435,437,442,444,447,449,471,491,517,521,525,536,553,557,565,571,579,580,583,585,596,598,600,604,609,619,635,641,661,665,669,678,679,680,685,689,693,697,705,709,710,711 +0435_00317 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 +0435_00318 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 +0435_00319 10,11,12,15,19,20,21,22,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,391,393,394,406,407,421,440,441,444,452,453,463,529,536,538,541,564,567,568,572,580,583,593,606,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,685,687,689,690,691,692,693,696,697,699,702,703,704,705,708 +0435_00320 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 +0435_00321 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 +0435_00322 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 +0435_00323 10,11,12,19,20,179,183,284,285,287,309,333,334,336,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,583,600,618,620,638,641,661,668,672,673,679,680,681,685,689,690,693,699,700,705,709,710,711 +0435_00324 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 +0435_00325 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 +0435_00326 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 +0435_00327 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 +0435_00328 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,678,679,680,681,685,689,690,691,693,699,702,705,709,710,711,741,757,804,820 +0435_00329 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 +0435_00330 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 +0435_00331 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 +0435_00332 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 +0435_00333 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0435_00334 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 +0435_00335 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 +0435_00336 10,11,12,13,19,144,145,179,180,183,186,187,193,284,285,287,333,334,335,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,679,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,840,861 +0435_00337 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,618,638,664 +0435_00338 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 +0435_00339 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 +0435_00340 10,11,19,20,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,525,554,574,600,620,668,672 +0435_00341 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 +0435_00342 10,19,20,21,31,284,285,287,309,315,333,342,345,353,381,407,408,412,417,421,426,441,442,444,447,453,457,463,538,554,568,574,664,668,673 +0435_00343 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 +0435_00344 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 +0435_00345 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 +0435_00346 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 +0435_00347 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 +0435_00348 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 +0435_00349 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 +0435_00350 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 +0435_00351 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 +0435_00352 10,11,12,15,16,19,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,342,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,382,383,385,386,387,388,391,393,394,397,400,401,404,407,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,499,503,507,517,521,522,524,525,528,529,531,539,540,541,542,543,546,547,549,550,553,556,557,565,571,574,575,577,578,579,583,585,586,591,593,596,600,601,604,607,608,609,614,618,619,620,629,634,635,638,641,642,644,652,656,657,658,661,665,666,668,669,678,679,680,681,683,684,689,690,692,697,698,699,700,703,709,710,711,713,722,736,759,785,799,822 +0435_00353 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 +0435_00354 10,11,19,20,21,179,183,284,285,287,309,333,334,340,342,345,347,353,367,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,568,572,574,580,583,600,618,620,638,640,641,642,661,664,668,672,673,679,680,681,682,685,687,689,690,691,693,694,699,702,705,706 +0435_00355 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 +0435_00356 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 +0435_00357 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 +0435_00358 10,11,12,13,19,20,21,22,23,144,147,179,182,186,189,193,196,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0435_00359 10,11,19,20,21,179,180,284,285,287,309,333,334,338,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,640,664,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,778,783,799,804,825 +0435_00360 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 +0435_00361 10,11,12,15,16,17,19,20,34,144,147,256,257,284,285,286,287,294,300,302,333,342,345,346,350,352,353,354,356,366,369,371,372,375,376,382,385,391,392,393,394,396,402,406,410,413,417,421,424,433,435,442,444,446,447,450,455,456,465,471,477,491,494,499,503,508,517,521,525,529,536,537,541,542,543,549,550,553,554,557,561,565,566,567,571,574,575,579,580,583,585,587,590,593,595,596,598,600,603,604,605,607,608,609,614,615,616,620,621,624,627,629,633,634,635,637,638,641,642,644,652,655,656,659,660,661,665,667,669,672,673,678,679,680,681,684,685,692,696,703 +0435_00362 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 +0435_00363 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 +0435_00364 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 +0435_00365 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 +0435_00366 10,11,12,13,19,179,183,284,285,287,333,334,335,345,347,353,367,375,417,421,431,435,437,442,444,447,449,491,517,525,554,557,565,583,600,641,661,665,672,679,680,689,697,698,709,710,711,712 +0435_00367 10,11,12,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,690,693 +0435_00368 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0435_00369 10,11,12,19,20,21,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,699,701,702,709,710,711,757,820 +0435_00370 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0435_00371 10,11,12,13,15,19,20,21,116,119,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,541,553,557,565,567,571,572,579,580,582,583,585,593,596,598,600,604,609,614,615,616,618,619,635,638,639,640,641,642,643,656,657,660,661,665,669,678,679,680,681,682,684,685,689,690,691,693,697,698,699,701,702,705,709,710,711,713 +0435_00372 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 +0435_00373 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 +0435_00374 10,11,19,20,284,285,287,309,333,345,347,353,367,381,407,421,437,441,444,449,453,536,580,618,638,687,688 +0435_00375 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 diff --git a/processed_data/0435/0435_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0435/0435_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..1f9315704 --- /dev/null +++ b/processed_data/0435/0435_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,192 @@ +id bits.on +0435_00002 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 +0435_00003 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 +0435_00004 10,11,15,16,19,20,21,179,181,182,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,561,567,580,581,593,594,603,614,618,637,638,644,646,647,648,651,655,660,683,686,687,688 +0435_00005 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0435_00011 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 +0435_00015 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 +0435_00021 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 +0435_00023 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 +0435_00025 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 +0435_00028 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 +0435_00029 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 +0435_00031 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,582,618,640,643,644 +0435_00032 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 +0435_00033 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0435_00035 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,603,618,644,646,647,657,660 +0435_00036 10,11,12,15,16,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,685,709,710 +0435_00038 10,11,12,13,19,20,21,179,180,183,186,187,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,417,421,431,433,435,441,442,444,447,453,491,525,536,554,557,572,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820 +0435_00039 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0435_00040 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 +0435_00041 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0435_00042 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,375,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0435_00045 10,11,12,13,19,20,21,34,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,409,417,421,431,433,435,442,444,447,459,460,491,525,536,557,580,583,600,638,641,642,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,819,840,861 +0435_00047 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 +0435_00051 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 +0435_00052 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 +0435_00053 10,11,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644 +0435_00054 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 +0435_00055 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 +0435_00056 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 +0435_00057 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 +0435_00059 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 +0435_00061 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 +0435_00064 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 +0435_00066 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,618,638,640,664,682 +0435_00068 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0435_00069 10,11,12,19,20,21,22,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0435_00070 10,11,12,15,16,19,20,21,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0435_00072 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 +0435_00073 10,11,12,15,16,17,19,20,21,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,647,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0435_00075 10,11,12,15,16,19,20,21,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,391,393,394,407,417,421,431,435,440,441,442,444,447,452,453,471,491,517,521,525,529,536,537,541,553,557,565,567,570,571,579,580,581,583,585,593,596,600,603,604,608,609,612,614,618,619,635,638,639,641,644,646,647,657,660,661,665,669,678,679,680,681,683,684,685,686,687,688,689,690,693,697,699,705,709,710,711 +0435_00076 10,11,12,13,15,16,17,18,19,20,21,22,31,32,144,146,147,151,154,179,180,181,182,184,185,186,191,192,193,200,256,257,258,259,260,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,447,448,450,451,452,454,457,465,471,473,483,485,486,488,489,491,492,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,602,603,604,608,609,612,613,614,615,618,619,622,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,663,664,665,666,669,675,678,679,680,681,682,683,684,689,691,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0435_00079 10,11,19,20,21,144,147,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,433,441,444,453,463,536,538,568,572,580,582,583,589,606,615,618,638,640,643,663,664,680,681,685,687,690,691,693,694,702,706 +0435_00081 10,11,12,19,20,21,22,144,147,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0435_00084 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,682,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0435_00086 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 +0435_00087 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 +0435_00088 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 +0435_00090 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 +0435_00091 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 +0435_00093 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 +0435_00094 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 +0435_00095 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 +0435_00099 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 +0435_00100 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 +0435_00102 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 +0435_00104 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 +0435_00106 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 +0435_00109 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 +0435_00110 10,11,15,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,409,415,421,441,444,453,458,459,460,466,529,536,537,567,580,618,638,644 +0435_00111 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0435_00112 10,11,12,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,391,392,407,408,412,426,457,541,567,568,572,618,640,660,664 +0435_00113 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 +0435_00114 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 +0435_00119 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 +0435_00124 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 +0435_00125 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 +0435_00127 10,11,12,13,19,20,21,22,179,180,182,185,186,187,189,193,200,207,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0435_00130 10,11,12,13,19,20,144,145,179,180,183,186,187,193,256,284,285,287,309,333,334,335,336,340,342,345,347,353,356,357,367,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,568,571,572,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,689,690,691,697,698,699,700,709,710,711,712,713,715,736,756,777,778,798,799,819,841,861,862,867 +0435_00132 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,353,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,580,583,600,618,638,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0435_00133 10,11,15,16,19,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,347,352,353,356,358,359,366,367,371,373,374,376,377,380,388,390,391,393,394,397,400,401,404,407,417,419,432,436,438,442,443,446,447,448,450,451,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,539,540,541,546,547,548,557,561,567,570,571,572,573,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,692,703 +0435_00134 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 +0435_00135 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 +0435_00140 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 +0435_00144 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 +0435_00146 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 +0435_00147 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 +0435_00148 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 +0435_00149 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 +0435_00150 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 +0435_00151 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 +0435_00152 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 +0435_00153 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 +0435_00154 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 +0435_00157 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 +0435_00158 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 +0435_00159 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 +0435_00167 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0435_00170 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 +0435_00173 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 +0435_00174 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 +0435_00175 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 +0435_00176 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 +0435_00177 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 +0435_00178 10,11,12,13,19,20,21,22,23,179,182,186,189,193,196,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0435_00179 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0435_00180 10,11,12,13,19,20,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +0435_00181 10,11,19,20,21,22,31,144,147,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,681,682,691 +0435_00184 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 +0435_00186 10,11,12,13,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,334,335,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,421,440,444,452,463,529,536,538,541,567,572,580,581,593,594,614,618,638,640,644,646,647,657,660,683,687,709,712 +0435_00187 10,11,12,13,19,20,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,491,525,536,557,572,580,583,600,618,638,641,642,661,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,819,861 +0435_00190 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,549,553,554,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,619,620,627,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,689,690,709,710,711,715,778 +0435_00192 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 +0435_00193 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 +0435_00195 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0435_00196 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,367,369,375,381,391,393,394,407,413,421,441,444,449,452,453,508,529,536,537,541,567,580,587,603,614,618,638,644,646,647,660 +0435_00197 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,546,550,553,554,556,557,565,571,578,579,580,583,585,586,593,594,596,601,604,608,609,614,618,619,629,634,635,638,641,644,646,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713 +0435_00200 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 +0435_00201 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 +0435_00202 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 +0435_00205 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 +0435_00206 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 +0435_00211 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 +0435_00212 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 +0435_00213 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0435_00216 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 +0435_00217 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0435_00218 10,11,19,20,21,144,147,284,285,287,309,333,340,342,345,347,353,367,381,406,407,421,437,441,444,449,453,463,536,538,568,572,580,582,583,615,618,638,640,643,663,664,680,681,682,685,687,690,691,693,694,702,706 +0435_00219 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0435_00220 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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 +0435_00227 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 +0435_00229 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 +0435_00231 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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 +0435_00252 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 +0435_00253 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 +0435_00255 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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 +0435_00266 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0435_00267 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 +0435_00268 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 +0435_00271 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 +0435_00272 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 +0435_00279 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0435_00282 10,11,12,13,19,20,21,22,23,144,147,179,182,186,189,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0435_00289 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 +0435_00291 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0435_00294 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10,11,12,13,15,19,20,144,145,146,147,151,179,180,183,186,187,193,256,257,284,285,286,287,302,309,333,334,335,336,338,342,345,346,352,353,356,357,359,366,371,373,374,375,377,382,385,388,396,407,417,418,419,421,424,428,429,431,433,435,436,442,443,444,446,447,448,450,455,461,465,471,491,494,499,515,521,524,525,531,536,539,542,546,549,550,554,556,557,559,565,571,574,580,581,583,585,593,596,600,601,607,609,618,620,625,634,635,638,639,641,653,661,665,666,669,672,673,674,678,679,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,798,819,840,841,861,862 +0435_00303 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 +0435_00304 10,11,12,13,14,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,406,408,412,421,426,441,444,453,457,536,568,580,583,615,638,640,663,680,681,685,689,690,693,697,699,705 +0435_00305 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 +0435_00307 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0435_00311 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 +0435_00313 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 +0435_00315 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,340,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,407,417,431,435,442,447,471,491,499,517,521,525,529,541,542,543,549,553,557,565,567,571,572,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,644,652,656,660,661,665,668,669,678,679,680,681,682,684,689,690,692,697,699,700,703,709,710,711,736,799 +0435_00319 10,11,12,15,19,20,21,22,179,182,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,391,393,394,406,407,421,440,441,444,452,453,463,529,536,538,541,564,567,568,572,580,583,593,606,614,615,616,618,638,639,640,644,646,647,657,660,662,663,664,680,681,682,683,684,685,687,689,690,691,692,693,696,697,699,702,703,704,705,708 +0435_00321 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 +0435_00322 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 +0435_00326 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 +0435_00329 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 +0435_00330 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 +0435_00334 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 +0435_00335 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 +0435_00336 10,11,12,13,19,144,145,179,180,183,186,187,193,284,285,287,333,334,335,336,342,345,353,375,417,421,431,433,435,442,444,447,491,525,536,554,557,580,583,600,641,661,672,679,680,685,689,693,697,698,705,709,710,711,712,713,777,798,819,840,861 +0435_00341 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 +0435_00343 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 +0435_00346 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 +0435_00347 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 +0435_00349 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 +0435_00350 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 +0435_00351 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 +0435_00354 10,11,19,20,21,179,183,284,285,287,309,333,334,340,342,345,347,353,367,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,568,572,574,580,583,600,618,620,638,640,641,642,661,664,668,672,673,679,680,681,682,685,687,689,690,691,693,694,699,702,705,706 +0435_00355 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 +0435_00356 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 +0435_00358 10,11,12,13,19,20,21,22,23,144,147,179,182,186,189,193,196,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,611,615,618,638,640,662,663,664,680,681,682,690,691,701,702 +0435_00359 10,11,19,20,21,179,180,284,285,287,309,333,334,338,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,640,664,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,778,783,799,804,825 +0435_00361 10,11,12,15,16,17,19,20,34,144,147,256,257,284,285,286,287,294,300,302,333,342,345,346,350,352,353,354,356,366,369,371,372,375,376,382,385,391,392,393,394,396,402,406,410,413,417,421,424,433,435,442,444,446,447,450,455,456,465,471,477,491,494,499,503,508,517,521,525,529,536,537,541,542,543,549,550,553,554,557,561,565,566,567,571,574,575,579,580,583,585,587,590,593,595,596,598,600,603,604,605,607,608,609,614,615,616,620,621,624,627,629,633,634,635,637,638,641,642,644,652,655,656,659,660,661,665,667,669,672,673,678,679,680,681,684,685,692,696,703 +0435_00365 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 +0435_00366 10,11,12,13,19,179,183,284,285,287,333,334,335,345,347,353,367,375,417,421,431,435,437,442,444,447,449,491,517,525,554,557,565,583,600,641,661,665,672,679,680,689,697,698,709,710,711,712 +0435_00368 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0435_00369 10,11,12,19,20,21,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,652,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,699,701,702,709,710,711,757,820 +0435_00370 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0435_00371 10,11,12,13,15,19,20,21,116,119,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,541,553,557,565,567,571,572,579,580,582,583,585,593,596,598,600,604,609,614,615,616,618,619,635,638,639,640,641,642,643,656,657,660,661,665,669,678,679,680,681,682,684,685,689,690,691,693,697,698,699,701,702,705,709,710,711,713 +0435_00375 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 diff --git a/processed_data/0435/0435_gradient.tsv b/processed_data/0435/0435_gradient.tsv new file mode 100644 index 000000000..5cd2c47f3 --- /dev/null +++ b/processed_data/0435/0435_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/0435/0435_info.tsv b/processed_data/0435/0435_info.tsv new file mode 100644 index 000000000..c275cb671 --- /dev/null +++ b/processed_data/0435/0435_info.tsv @@ -0,0 +1,2 @@ +id authors name url comment +0435 Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner ROASMI_77 10.1016/j.jchromb.2017.07.016. Mobile A was 5 mM ammonium acetate in water with an adjusted pH of 8.0 by the addition of ammonium hydroxide., Submitted by Fangyuan Sun diff --git a/processed_data/0435/0435_metadata.tsv b/processed_data/0435/0435_metadata.tsv new file mode 100644 index 000000000..d60e58782 --- /dev/null +++ b/processed_data/0435/0435_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 +0435 Waters XSelect HSS T3 XP L1 150 2.1 2.5 40 0.3 1.1025 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/0435/0435_metadata.yaml b/processed_data/0435/0435_metadata.yaml new file mode 100644 index 000000000..3f540b425 --- /dev/null +++ b/processed_data/0435/0435_metadata.yaml @@ -0,0 +1,20 @@ +id: '0435' +column: + name: Waters XSelect HSS T3 XP + usp.code: L1 + length: 150 + id: 2.1 + particle.size: 2.5 + temperature: 40 + flowrate: 0.3 + t0: 1.1025 +eluent: + A: + h2o: 100 + nh4ac: + value: 5 + unit: mM + B: + meoh: 100 + nh4ac: + unit: mM diff --git a/processed_data/0435/0435_report_canonical.pdf b/processed_data/0435/0435_report_canonical.pdf new file mode 100644 index 000000000..7789a98e3 Binary files /dev/null and b/processed_data/0435/0435_report_canonical.pdf differ diff --git a/processed_data/0435/0435_report_isomeric.pdf b/processed_data/0435/0435_report_isomeric.pdf new file mode 100644 index 000000000..d7537e419 Binary files /dev/null and b/processed_data/0435/0435_report_isomeric.pdf differ diff --git a/processed_data/0435/0435_rtdata_canonical_success.tsv b/processed_data/0435/0435_rtdata_canonical_success.tsv new file mode 100644 index 000000000..2d74524c4 --- /dev/null +++ b/processed_data/0435/0435_rtdata_canonical_success.tsv @@ -0,0 +1,376 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0435_00001 C15H25NO3 1 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) +0435_00002 C11H13NO3 1 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) +0435_00003 C6H12O4 1 CC(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) KJTLQQUUPVSXIM-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) +0435_00004 C5H6N2O4 1 C1C(NC(=O)NC1=O)C(=O)O InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11) UFIVEPVSAGBUSI-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) +0435_00005 C5H11NO2S 1 CSCCC(C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) FFEARJCKVFRZRR-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) +0435_00006 C4H6O4 1 CC(C(=O)O)C(=O)O InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) ZIYVHBGGAOATLY-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) +0435_00007 C6H12O3 1 CC(C)CC(C(=O)O)O InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) LVRFTAZAXQPQHI-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) +0435_00008 C6H5N5O2 1 C1=NC2=C(NC1=O)N=C(NC2=O)N InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13) GLKCOBIIZKYKFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) NA (NA) NA (NA) +0435_00009 C4H11NO2 1.1 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) +0435_00010 C2H7NO2S 1.1 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) +0435_00011 C5H10N2O3 1.1 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) +0435_00012 C2H5O5P 1.1 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) +0435_00013 C4H9NO2 1.1 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) +0435_00014 C8H12N2O2 1.1 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) +0435_00015 C6H12O7 1.1 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) +0435_00016 C6H13NO2 1.1 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) +0435_00017 C8H8O4 1.1 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) +0435_00018 C5H8O4 1.1 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) +0435_00019 C7H13NO3 1.1 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) +0435_00020 C12H14N2O2 1.1 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) +0435_00021 C10H10O4 1.1 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) +0435_00022 C10H9NO2 1.1 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) +0435_00023 C11H9NO2 1.1 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) +0435_00024 C15H10O6 1.1 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) +0435_00025 C26H43NO6 1.1 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) +0435_00026 C13H18O2 1.1 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) +0435_00027 C5H8O3 1.1 CC(=O)CCC(=O)O InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) JOOXCMJARBKPKM-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) +0435_00028 C10H15N4O14P3 1.1 C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(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) HAEJPQIATWHALX-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) +0435_00029 C10H12O2 1.1 CC=CC1=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 BJIOGJUNALELMI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0435_00030 C8H6O3 1.1 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) 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(CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Aminobenzoic acids and derivatives (CHEMONTID:0000281) Aminobenzoic acids (CHEMONTID:0002948) +0435_00061 C10H13N4O8P 1.2 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) +0435_00062 C9H10O4 1.2 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) +0435_00063 C17H34O2 1.2 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) +0435_00064 C21H29N7O14P2 1.2 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) +0435_00065 C6H10O3 1.2 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) +0435_00066 C4H10O4 1.2 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) +0435_00067 C4H8N2O3 1.2 C(C(=O)NCC(=O)O)N InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9) YMAWOPBAYDPSLA-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) Dipeptides (CHEMONTID:0004830) +0435_00068 C6H14N4O2 1.2 C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) ODKSFYDXXFIFQN-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) +0435_00069 C12H24O11 1.2 C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2 VQHSOMBJVWLPSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl glycosides (CHEMONTID:0001766) Fatty acyl glycosides of mono- and disaccharides (CHEMONTID:0003861) NA (NA) +0435_00070 C9H14N3O7P 1.2 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17) NCMVOABPESMRCP-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) +0435_00071 C7H12N2O3 1.2 C1CC(N(C1)C(=O)CN)C(=O)O InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12) KZNQNBZMBZJQJO-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) Dipeptides (CHEMONTID:0004830) +0435_00072 C6H13NO2 1.2 CCC(C)C(C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) AGPKZVBTJJNPAG-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) +0435_00073 C10H12N4O5 1.2 C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18) UGQMRVRMYYASKQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0435_00074 C5H8O4 1.2 CCOC(=O)CC(=O)O InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7) HGINADPHJQTSKN-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) +0435_00075 C13H16N2O5 1.2 C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20) YZQCXOFQZKCETR-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) Dipeptides (CHEMONTID:0004830) +0435_00076 C27H33N9O15P2 1.2 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43) VWWQXMAJTJZDQX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Flavin nucleotides (CHEMONTID:0001329) NA (NA) NA (NA) NA (NA) +0435_00077 C9H7NO2 1.2 C1=CC=C2C(=C1)C(=CN2)C(=O)O InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) KMAKOBLIOCQGJP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolecarboxylic acids and derivatives (CHEMONTID:0002013) NA (NA) NA (NA) +0435_00078 C8H7NO 1.2 C1=CC=C2C(=C1)C(=CN2)O InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H PCKPVGOLPKLUHR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Hydroxyindoles (CHEMONTID:0004162) NA (NA) NA (NA) +0435_00079 C6H6O6 1.2 C(C(C1C(=O)C(=O)C(=O)O1)O)O InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2 SBJKKFFYIZUCET-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0435_00080 C7H6O5 1.2 C1=C(C=C(C(=C1O)O)O)C(=O)O InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) LNTHITQWFMADLM-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) Gallic acid and derivatives (CHEMONTID:0001251) +0435_00081 C12H22O11 1.2 C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2 JCQLYHFGKNRPGE-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) +0435_00082 C3H6O3 1.2 C(CO)C(=O)O InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6) ALRHLSYJTWAHJZ-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) +0435_00083 C5H6O4 1.2 C=C(CC(=O)O)C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) LVHBHZANLOWSRM-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) NA (NA) +0435_00084 C24H40O4 1.2 CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28) DGABKXLVXPYZII-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) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0435_00085 C10H20O2 1.2 CCCCCCCCCC(=O)O InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) GHVNFZFCNZKVNT-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) +0435_00086 C18H32O2 1.2 CCCCCC=CCC=CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20) OYHQOLUKZRVURQ-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) +0435_00087 C10H19N3O5 1.3 C(CCN)CC(C(=O)O)NC(=O)C(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) OAMLVOVXNKILLQ-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) Dipeptides (CHEMONTID:0004830) +0435_00088 C6H14NO8P 1.3 C(C1C(C(C(C(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) XHMJOUIAFHJHBW-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) +0435_00089 C3H9O6P 1.3 C(C(COP(=O)(O)O)O)O InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) AWUCVROLDVIAJX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphates (CHEMONTID:0002214) NA (NA) NA (NA) +0435_00090 C6H13O9P 1.3 C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13) HXXFSFRBOHSIMQ-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) +0435_00091 C5H9N3O4 1.3 C(C(C(=O)O)N=C(N)N)C(=O)O InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8) VVHOUVWJCQOYGG-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) +0435_00092 C8H11NO3 1.3 CC1=NC=C(C(=C1O)CO)CO InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 LXNHXLLTXMVWPM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridoxines (CHEMONTID:0001948) NA (NA) NA (NA) +0435_00093 C6H13NO2 1.3 CCCCC(C(=O)O)N InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) LRQKBLKVPFOOQJ-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) +0435_00094 C10H13N5O5 1.3 C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N 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) +0435_00095 C9H13NO 1.3 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) +0435_00096 C7H12O3 1.3 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) +0435_00097 C8H6O4 1.3 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) +0435_00098 C9H9NO3 1.3 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) +0435_00099 C15H14O6 1.3 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) +0435_00100 C10H16N2O3S 1.3 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) +0435_00101 C10H14O4 1.3 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) +0435_00102 C18H22O2 1.3 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) +0435_00103 C16H30O4 1.3 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) +0435_00104 C18H34O2 1.3 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) +0435_00105 C7H6O4 1.3 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) +0435_00106 C5H10O5 1.3 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) +0435_00107 C9H10O4 1.3 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) +0435_00108 C7H8O2 1.3 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) +0435_00109 C10H16N5O14P3 1.3 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) +0435_00110 C4H9NO5S 1.3 C(CS(=O)(=O)O)C(C(=O)O)N InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10) VBOQYPQEPHKASR-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) +0435_00111 C6H9N3O2 1.3 C1=C(NC=N1)CC(C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) HNDVDQJCIGZPNO-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) +0435_00112 C8H20NO6P 1.3 C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3 SUHOQUVVVLNYQR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) NA (NA) NA (NA) +0435_00113 C5H10N2O3 1.3 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) +0435_00114 C6H13O9P 1.3 C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13) NBSCHQHZLSJFNQ-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) +0435_00115 C5H11NO2 1.3 C[N+](C)(C)CC(=O)[O-] InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 KWIUHFFTVRNATP-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) +0435_00116 C2H7N3 1.3 CN=C(N)N InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5) CHJJGSNFBQVOTG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Guanidines (CHEMONTID:0000375) NA (NA) NA (NA) +0435_00117 C5H6N2O2 1.3 C1=C(NC=N1)CC(=O)O InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) PRJKNHOMHKJCEJ-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) +0435_00118 C6H11NO2 1.3 C1CCNC(C1)C(=O)O InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) HXEACLLIILLPRG-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) +0435_00119 C10H17N3O6S 1.3 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) +0435_00120 C8H10NO6P 1.3 CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) NGVDGCNFYWLIFO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyridine carboxaldehydes (CHEMONTID:0002212) Pyridoxals and derivatives (CHEMONTID:0000028) NA (NA) +0435_00121 C5H4N4 1.3 C1=C2C(=NC=N1)N=CN2 InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) KDCGOANMDULRCW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) NA (NA) NA (NA) +0435_00122 C7H7NO2 1.3 C1=CC(=CC(=C1)N)C(=O)O InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10) XFDUHJPVQKIXHO-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) +0435_00123 C5H8O4 1.3 C(CC(=O)O)CC(=O)O InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) JFCQEDHGNNZCLN-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) +0435_00124 C11H12N2O2 1.3 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) +0435_00125 C10H10O4 1.3 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) KSEBMYQBYZTDHS-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) +0435_00126 C13H16N2O2 1.3 CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) DRLFMBDRBRZALE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0435_00127 C28H34O15 1.3 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 QUQPHWDTPGMPEX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0435_00128 C14H6O8 1.3 C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H AFSDNFLWKVMVRB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tannins (CHEMONTID:0000238) Hydrolyzable tannins (CHEMONTID:0001710) NA (NA) NA (NA) +0435_00129 C16H21NO2 1.3 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 AQHHHDLHHXJYJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0435_00130 C18H24O3 1.3 CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3 PROQIPRRNZUXQM-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) +0435_00131 C11H8O2 1.3 CC1=CC(=O)C2=CC=CC=C2C1=O InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 MJVAVZPDRWSRRC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) Naphthoquinones (CHEMONTID:0000153) NA (NA) NA (NA) +0435_00132 C22H32O3 1.3 CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3 FRQMUZJSZHZSGN-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) +0435_00133 C6H11N3O 1.3 C1=C(NC=N1)CC(CO)N InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9) ZQISRDCJNBUVMM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0435_00134 C12H22O11 1.3 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2 DLRVVLDZNNYCBX-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) +0435_00135 C12H22O11 1.3 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2 DLRVVLDZNNYCBX-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) +0435_00136 C7H6O4 1.3 C1=CC(=C(C=C1C(=O)O)O)O InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) YQUVCSBJEUQKSH-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) +0435_00137 C3H6O4 1.3 C(C(C(=O)O)O)O InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7) RBNPOMFGQQGHHO-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) +0435_00138 C14H28O2 1.3 CCCCCCCCCCCCCC(=O)O InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) TUNFSRHWOTWDNC-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) +0435_00139 C3H7NO2 1.4 C(CN)C(=O)O InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) UCMIRNVEIXFBKS-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) +0435_00140 C6H13NO2 1.4 CCC(C)C(C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) AGPKZVBTJJNPAG-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) +0435_00141 C8H9NO2 1.4 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) +0435_00142 C7H12O4 1.4 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) +0435_00143 C15H10O6 1.4 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) +0435_00144 C22H28O3 1.4 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) +0435_00145 C34H38N4O6 1.4 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) +0435_00146 C17H21N4O9P 1.4 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) +0435_00147 C18H24O2 1.4 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) +0435_00148 C6H13O9P 1.4 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) +0435_00149 C4H4O4 1.4 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) +0435_00150 C22H42O2 1.4 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) +0435_00151 C6H10O7 1.4 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) +0435_00152 C6H12O6 1.4 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) +0435_00153 C9H10O3 1.4 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) +0435_00154 C6H8O6 1.4 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) +0435_00155 C4H6O2 1.4 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) +0435_00156 C11H11NO3 1.4 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) +0435_00157 C4H9NO3 1.4 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) +0435_00158 C6H14O6 1.4 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) +0435_00159 C6H14O6 1.4 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) +0435_00160 C4H9NO2S 1.4 CSCC(C(=O)O)N InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) IDIDJDIHTAOVLG-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) +0435_00161 C6H10O4 1.4 CC(CC(=O)O)CC(=O)O InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) XJMMNTGIMDZPMU-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) +0435_00162 C6H10O2 1.4 CC1CCCC(=O)O1 InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3 RZTOWFMDBDPERY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Delta valerolactones (CHEMONTID:0001244) NA (NA) NA (NA) +0435_00163 C7H7NO 1.4 C1=CC=C(C=C1)C(=O)N InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) KXDAEFPNCMNJSK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzamides (CHEMONTID:0000178) NA (NA) +0435_00164 C17H19N3O3S 1.4 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) SUBDBMMJDZJVOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) Sulfinylbenzimidazoles (CHEMONTID:0001891) NA (NA) NA (NA) +0435_00165 C19H24N2 1.4 CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3 BCGWQEUPMDMJNV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzazepines (CHEMONTID:0000293) Dibenzazepines (CHEMONTID:0000320) NA (NA) NA (NA) +0435_00166 C4H8O2 1.4 CCCC(=O)O InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) FERIUCNNQQJTOY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0435_00167 C4H6O5 1.4 C(C(C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) BJEPYKJPYRNKOW-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) +0435_00168 C4H6O4 1.4 C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) KDYFGRWQOYBRFD-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) +0435_00169 C4H8O3 1.4 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) +0435_00170 C7H14N2O4S 1.6 C(CSCC(C(=O)O)N)C(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) ILRYLPWNYFXEMH-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) +0435_00171 C4H10O3PS 1.6 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) +0435_00172 C8H16O2 1.6 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) +0435_00173 C6H8O7 1.7 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) +0435_00174 C3H6O3 1.7 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) +0435_00175 C6H10O8 1.7 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) +0435_00176 C5H9NO4 1.7 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) WHUUTDBJXJRKMK-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) +0435_00177 C6H12O6 1.8 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) +0435_00178 C18H32O16 1.9 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 FYGDTMLNYKFZSV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0435_00179 C9H8O4 1.9 C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) QAIPRVGONGVQAS-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) +0435_00180 C24H40O3 1.9 CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C24H40O3/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/h15-21,25H,4-14H2,1-3H3,(H,26,27) SMEROWZSTRWXGI-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) +0435_00181 C5H11O8P 1.9 C(C1C(C(C(O1)O)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11) KTVPXOYAKDPRHY-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) +0435_00182 C6H13NO2 2 C(CCC(=O)O)CCN InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) SLXKOJJOQWFEFD-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) +0435_00183 C9H11NO2 2 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) +0435_00184 C10H14N5O8P 2 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) +0435_00185 C6H8O7 2 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) +0435_00186 C22H42N4O8S2 2 CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34) DJWYOLJPSHDSAL-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) +0435_00187 C19H28O2 2 CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C InChI=1S/C19H28O2/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/h3,13-16,20H,4-11H2,1-2H3 FMGSKLZLMKYGDP-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) +0435_00188 C4H6O5 2 C(C(C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) BJEPYKJPYRNKOW-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) +0435_00189 C7H9N5 2.1 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) +0435_00190 C10H10O3 2.1 COC1=CC=C(C=C1)C=CC(=O)O InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12) AFDXODALSZRGIH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0435_00191 C4H8N4O4 2.2 C(C(=O)O)(NC(=O)N)NC(=O)N InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) NUCLJNSWZCHRKL-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) +0435_00192 C40H80NO8P 2.2 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) +0435_00193 C19H30O2 2.2 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) +0435_00194 C9H16O4 2.2 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) +0435_00195 C9H11NO3 2.2 C1=CC(=CC=C1CC(C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) OUYCCCASQSFEME-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) +0435_00196 C6H11NO3S 2.2 CSCCC(C(=O)O)NC=O InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10) PYUSHNKNPOHWEZ-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) +0435_00197 C33H36N4O6 2.2 CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41) BPYKTIZUTYGOLE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Bilirubins (CHEMONTID:0001593) NA (NA) NA (NA) +0435_00198 C3H7O7P 2.3 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) +0435_00199 C9H8O4 2.3 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) +0435_00200 C3H7NO2 2.4 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) +0435_00201 C10H18N4O6 2.4 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) +0435_00202 C19H26O2 2.4 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) +0435_00203 C7H14N2O4 2.4 C(CC(C(=O)O)N)CC(C(=O)O)N InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) GMKMEZVLHJARHF-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) +0435_00204 C5H11NO2 2.4 CC(C)(C(=O)O)NC InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8) DLAMVQGYEVKIRE-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) +0435_00205 C6H13O10P 2.5 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) +0435_00206 C12H14N2O3 2.5 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) +0435_00207 C8H15NOS2 2.5 C1CSSC1CCCCC(=O)N InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) FCCDDURTIIUXBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dithiolanes (CHEMONTID:0000484) Lipoamides (CHEMONTID:0001154) NA (NA) NA (NA) +0435_00208 C8H8O3 2.5 C1=CC=C(C=C1)C(C(=O)O)O InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11) IWYDHOAUDWTVEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0435_00209 C4H6N2O2 2.6 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) +0435_00210 C5H8O3 2.6 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) +0435_00211 C6H13O9P 2.6 C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13) NBSCHQHZLSJFNQ-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) +0435_00212 C7H13NO3S 2.6 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) +0435_00213 C6H12O6 2.6 C1C(C(C(C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 LKDRXBCSQODPBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0435_00214 C5H8O4 2.6 CC(C)(C(=O)O)C(=O)O InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9) OREAFAJWWJHCOT-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) +0435_00215 C10H12O2 2.6 C1=CC=C(C=C1)CCCC(=O)O InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) OBKXEAXTFZPCHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0435_00216 C11H15N5O3S 2.7 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) +0435_00217 C4H9NO3 2.7 CC(C(C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) AYFVYJQAPQTCCC-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) +0435_00218 C6H8O6 2.7 C(=O)C(C1C(C(C(=O)O1)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H UYUXSRADSPPKRZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0435_00219 C10H16N5O13P3 2.7 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17) HAAZLUGHYHWQIW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) +0435_00220 C10H14N5O6P 2.7 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) KHWCHTKSEGGWEX-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) +0435_00221 C5H12O5 2.8 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) +0435_00222 C9H9NO4 2.8 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) +0435_00223 C5H9NO3 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) +0435_00224 C2H6O2S 3.1 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) +0435_00225 C4H9NO2 3.2 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) +0435_00226 C14H18N2O5 3.2 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) +0435_00227 C20H28O2 3.2 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) +0435_00228 C5H4N2O4 3.2 C1=C(NC(=O)NC1=O)C(=O)O InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) PXQPEWDEAKTCGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) +0435_00229 C18H30O2 3.3 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) +0435_00230 C8H8N2O3 3.3 C1=CC(=CN=C1)C(=O)NCC(=O)O InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12) ZBSGKPYXQINNGF-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) +0435_00231 C18H25NO 3.3 CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3 MKXZASYAUGDDCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0435_00232 C19H28O2 3.3 CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C InChI=1S/C19H28O2/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/h12,14-16H,3-11H2,1-2H3 RAJWOBJTTGJROA-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) +0435_00233 C10H15N2O8P 3.4 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) +0435_00234 C6H12O6 3.4 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) +0435_00235 C5H12N2O2 3.4 C(CC(C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) AHLPHDHHMVZTML-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) +0435_00236 C8H11NO2 3.4 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 VYFYYTLLBUKUHU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) Catecholamines and derivatives (CHEMONTID:0000182) +0435_00237 C24H38O4 3.4 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(C4)O)C)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/h14-19,22,25H,4-13H2,1-3H3,(H,27,28) DXOCDBGWDZAYRQ-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) +0435_00238 C6H12O6 3.4 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) +0435_00239 C9H13NO3 3.5 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) +0435_00240 C9H12N2O5 3.5 C1C(C(OC1N2C=CC(=O)NC2=O)CO)O InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15) MXHRCPNRJAMMIM-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) +0435_00241 C16H28N4O4S 3.5 C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)O)N)NC(=O)N2 InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24) BAQMYDQNMFBZNA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Biotin and derivatives (CHEMONTID:0000244) NA (NA) NA (NA) NA (NA) +0435_00242 C5H5N5 3.6 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) +0435_00243 C8H15NO6 3.6 CC(=O)NC1C(C(C(OC1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11) OVRNDRQMDRJTHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0435_00244 C6H5NO2 3.6 C1=CC(=CN=C1)C(=O)O InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) PVNIIMVLHYAWGP-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) +0435_00245 C12H24O2 3.6 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) POULHZVOKOAJMA-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) +0435_00246 C10H14N5O7P 3.7 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) +0435_00247 C20H40O2 3.7 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) +0435_00248 C10H16N5O13P3 3.7 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) +0435_00249 C4H6N2O2 3.7 C1CNC(=O)NC1=O InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8) OIVLITBTBDPEFK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidones (CHEMONTID:0000291) NA (NA) +0435_00250 C5H11N3O2 3.8 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) +0435_00251 C6H6N2O 3.8 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) +0435_00252 C9H16N3O14P3 3.9 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) +0435_00253 C27H46O 4 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) +0435_00254 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) +0435_00255 C9H10N2O5 4.1 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) +0435_00256 C21H28O5 4.1 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) +0435_00257 C6H7N5O 4.1 CN1C=NC2=C1C(=O)NC(=N2)N InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12) FZWGECJQACGGTI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Purinones (CHEMONTID:0000597) Hypoxanthines (CHEMONTID:0000246) +0435_00258 C4H10N3O5P 4.2 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) +0435_00259 C6H7N5 4.2 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) +0435_00260 C24H38O4 4.3 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) +0435_00261 C14H14O3 4.4 CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CMWTZPSULFXXJA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0435_00262 C4H7NO3 4.5 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) +0435_00263 C7H6O3 4.6 C1=CC(=CC=C1C(=O)O)O InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) FJKROLUGYXJWQN-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) +0435_00264 C24H46O2 4.6 CCCCCCCCC=CCCCCCCCCCCCCCC(=O)O InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26) GWHCXVQVJPWHRF-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) +0435_00265 C9H10O2 4.7 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) +0435_00266 C10H12N5O6P 4.7 C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) IVOMOUWHDPKRLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) +0435_00267 C5H11NO2 4.8 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) +0435_00268 C5H9NO3S 4.8 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) +0435_00269 C19H38O2 4.8 CCCCCCCCCCCCCCCCCCC(=O)O InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21) ISYWECDDZWTKFF-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) +0435_00270 C4H9N3O2 4.9 CN(CC(=O)O)C(=N)N InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) CVSVTCORWBXHQV-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) +0435_00271 C6H12O6 5.1 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) +0435_00272 C6H14N2O3 5.2 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) +0435_00273 C10H12O3 5.2 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) +0435_00274 C10H12O2 5.4 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) +0435_00275 C10H9NO3 5.5 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) +0435_00276 C4H8O3 5.5 CC(C)(C(=O)O)O InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) BWLBGMIXKSTLSX-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) +0435_00277 C5H15NO4P 5.8 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) +0435_00278 C9H13NO2 6.2 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) +0435_00279 C24H40O4 6.2 CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28) KXGVEGMKQFWNSR-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) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0435_00280 C9H8O4 6.3 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) +0435_00281 C11H13NO2 6.4 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) +0435_00282 C18H32O16 6.4 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2 MUPFEKGTMRGPLJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0435_00283 C6H12O3 6.8 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) +0435_00284 C8H8O3 6.8 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) +0435_00285 C18H34O4 7 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) +0435_00286 C9H11NO3 7 C1=CC=C(C(=C1)CC(C(=O)O)N)O InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13) WRFPVMFCRNYQNR-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) +0435_00287 C6H8O7 7 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KRKNYBCHXYNGOX-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) +0435_00288 C4H9NO2 7.1 CC(CN)C(=O)O InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) QCHPKSFMDHPSNR-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) +0435_00289 C21H30O3 7.3 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) +0435_00290 C5H9NO 7.5 C1CCNC(=O)C1 InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7) XUWHAWMETYGRKB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Piperidinones (CHEMONTID:0001581) NA (NA) NA (NA) +0435_00291 C21H30O4 7.6 CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3 WHBHBVVOGNECLV-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) +0435_00292 C6H14N2O 7.8 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) +0435_00293 C4H7NO 7.8 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) +0435_00294 C24H38O5 7.8 CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(=O)C4)C)O)O)C InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29) OEKUSRBIIZNLHZ-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) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0435_00295 C9H10N2O3 8.1 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) +0435_00296 C8H11NO3 8.2 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) +0435_00297 C18H34O2 8.6 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) +0435_00298 C11H14N2O 8.6 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) +0435_00299 C22H27NO2 8.6 CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5 InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3 POZRVZJJTULAOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) NA (NA) NA (NA) +0435_00300 C10H13NO4 8.8 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) +0435_00301 C8H8O3 8.9 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) +0435_00302 C6H7N5 9.2 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) +0435_00303 C9H17NO5 9.3 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) +0435_00304 C35H69O8P 9.4 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40) PORPENFLTBBHSG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphates (CHEMONTID:0002214) Diacylglycerophosphates (CHEMONTID:0001504) 1,2-diacylglycerol-3-phosphates (CHEMONTID:0001299) +0435_00305 C27H46O4S 10.1 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) +0435_00306 C12H24O3 10.2 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) +0435_00307 C9H14N3O8P 10.3 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18) IERHLVCPSMICTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) +0435_00308 C7H12O4 10.4 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) +0435_00309 C7H6O3 10.5 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) +0435_00310 C11H11NO2 10.5 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) +0435_00311 C6H8O4 10.7 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) +0435_00312 C15H10O7 11.1 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) +0435_00313 C24H38O3 11.1 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) +0435_00314 C6H10O4 11.4 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) +0435_00315 C9H13NO2 11.7 CNCC(C1=CC(=CC=C1)O)O InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3 SONNWYBIRXJNDC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) +0435_00316 C8H8O 11.8 C1=CC=C(C=C1)CC=O InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 DTUQWGWMVIHBKE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylacetaldehydes (CHEMONTID:0001257) NA (NA) NA (NA) +0435_00317 C10H11NO3 11.9 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) +0435_00318 C5H4O3 12.2 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) +0435_00319 C11H19NO9 12.5 CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19) SQVRNKJHWKZAKO-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) Sugar amino acids and derivatives (CHEMONTID:0001366) +0435_00320 C36H38N4O8 12.9 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) +0435_00321 C12H14O5 13 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) +0435_00322 C6H13N3O3 13 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) +0435_00323 C10H14O2 13 CC(=C)C1CCC(=CC1)C(=O)O InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12) CDSMSBUVCWHORP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Menthane monoterpenoids (CHEMONTID:0001401) NA (NA) +0435_00324 C7H5NO4 13.1 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) +0435_00325 C10H12O2 13.4 CCC(C1=CC=CC=C1)C(=O)O InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12) OFJWFSNDPCAWDK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0435_00326 C16H18N6O4 13.5 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) +0435_00327 C10H11NO3 13.6 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) +0435_00328 C7H6O4 13.9 C1=CC(=C(C(=C1)O)C(=O)O)O InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) AKEUNCKRJATALU-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) +0435_00329 C5H6O4 14 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) +0435_00330 C19H26O3 14.2 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) +0435_00331 C7H6O4 14.4 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) +0435_00332 C6H10O3 14.5 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) +0435_00333 C15H30O2 15 CCCCCCCCCCCCCCC(=O)O InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17) WQEPLUUGTLDZJY-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) +0435_00334 C11H15N5O4 15.3 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) +0435_00335 C9H14N4O3 15.7 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) +0435_00336 C27H44O 15.7 CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C InChI=1S/C27H44O/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/h17-19,22-25H,6-16H2,1-5H3 NYOXRYYXRWJDKP-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) +0435_00337 C4H8O3 15.7 CCC(C(=O)O)O InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7) AFENDNXGAFYKQO-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) +0435_00338 C3H7NO2 15.9 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) +0435_00339 C5H10O3 16.2 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) +0435_00340 C5H8O2 16.3 CC(=CC(=O)O)C InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7) YYPNJNDODFVZLE-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) +0435_00341 C6H14O6 16.4 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) +0435_00342 C3H5O6P 16.4 C=C(C(=O)O)OP(=O)(O)O InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) DTBNBXWJWCWCIK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) NA (NA) NA (NA) +0435_00343 C21H30O3 16.5 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) +0435_00344 C12H24O3 16.5 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) +0435_00345 C10H7NO2 16.6 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) +0435_00346 C16H18O9 16.6 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) +0435_00347 C10H14N5O7P 16.6 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) +0435_00348 C3H8N2O2 16.6 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) +0435_00349 C7H11N3O2 16.6 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) +0435_00350 C20H28O2 16.7 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) +0435_00351 C18H39NO2 16.8 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) +0435_00352 C10H12N2O 17.3 C1=CC2=C(C=C1O)C(=CN2)CCN InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 QZAYGJVTTNCVMB-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) +0435_00353 C7H6O3 17.6 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) +0435_00354 C7H10O5 17.8 C1C(C(C(C=C1C(=O)O)O)O)O InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12) JXOHGGNKMLTUBP-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) +0435_00355 C21H28O2 17.9 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) +0435_00356 C12H22O11 18.3 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) +0435_00357 C7H8N4O3 18.6 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) +0435_00358 C24H42O21 18.8 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2 UQZIYBXSHAGNOE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0435_00359 C7H12O6 19.4 C1C(C(C(CC1(C(=O)O)O)O)O)O InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12) AAWZDTNXLSGCEK-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) +0435_00360 C18H36O2 19.8 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) +0435_00361 C13H22N4O3S 20 CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 VMXUWOKSQNHOCA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0435_00362 C6H8N2O2 20.3 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) +0435_00363 C8H10N4O3 20.3 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) +0435_00364 C13H24O4 20.6 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) +0435_00365 C4H8O3 20.7 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) +0435_00366 C20H28O 20.7 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3 NCYCYZXNIZJOKI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Retinoids (CHEMONTID:0001606) NA (NA) NA (NA) +0435_00367 C8H16N2O3 21.1 CC(=O)NC(CCCCN)C(=O)O InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13) VEYYWZRYIYDQJM-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) +0435_00368 C27H30O16 21.4 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 IKGXIBQEEMLURG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0435_00369 C13H18O7 21.4 C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2 NGFMICBWJRZIBI-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) Phenolic glycosides (CHEMONTID:0004165) +0435_00370 C26H45NO6S 21.9 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) AWDRATDZQPNJFN-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) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0435_00371 C17H21NO4 21.9 CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4 InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3 STECJAGHUSJQJN-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) +0435_00372 C10H18O4 22.4 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) +0435_00373 C8H14O4 23 C(CCCC(=O)O)CCC(=O)O InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) TYFQFVWCELRYAO-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) +0435_00374 C4H6O3 23.2 C(CC(=O)O)C=O InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7) UIUJIQZEACWQSV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0435_00375 C26H45NO7S 25 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34) WBWWGRHZICKQGZ-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) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) diff --git a/processed_data/0435/0435_rtdata_isomeric_failed.tsv b/processed_data/0435/0435_rtdata_isomeric_failed.tsv new file mode 100644 index 000000000..a61250b1a --- /dev/null +++ b/processed_data/0435/0435_rtdata_isomeric_failed.tsv @@ -0,0 +1,185 @@ +id name formula rt smiles.std status inchi.std inchikey.std +0435_00001 C15H25NO3 1 missing SMILES +0435_00006 C4H6O4 1 missing SMILES +0435_00007 C6H12O3 1 missing SMILES +0435_00008 C6H5N5O2 1 missing SMILES +0435_00009 C4H11NO2 1.1 missing SMILES +0435_00010 C2H7NO2S 1.1 missing SMILES +0435_00012 C2H5O5P 1.1 missing SMILES +0435_00013 C4H9NO2 1.1 missing SMILES +0435_00014 C8H12N2O2 1.1 missing SMILES +0435_00016 C6H13NO2 1.1 missing SMILES +0435_00017 C8H8O4 1.1 missing SMILES +0435_00018 C5H8O4 1.1 missing SMILES +0435_00019 C7H13NO3 1.1 missing SMILES +0435_00020 C12H14N2O2 1.1 missing SMILES +0435_00022 C10H9NO2 1.1 missing SMILES +0435_00024 C15H10O6 1.1 missing SMILES +0435_00026 C13H18O2 1.1 missing SMILES +0435_00027 C5H8O3 1.1 missing SMILES +0435_00030 C8H6O3 1.1 missing SMILES +0435_00034 C6H5NO2 1.1 missing SMILES +0435_00037 C17H22N2O 1.1 missing SMILES +0435_00043 C2H5NO2 1.1 missing SMILES +0435_00044 C9H10O3 1.1 missing SMILES +0435_00046 C5H11NO3S 1.2 missing SMILES +0435_00048 C17H21NO 1.2 missing SMILES +0435_00049 C3H4O4 1.2 missing SMILES +0435_00050 C5H9N3 1.2 missing SMILES +0435_00058 C10H12N2O4 1.2 missing SMILES +0435_00060 C7H7NO2 1.2 missing SMILES +0435_00062 C9H10O4 1.2 missing SMILES +0435_00063 C17H34O2 1.2 missing SMILES +0435_00065 C6H10O3 1.2 missing SMILES +0435_00067 C4H8N2O3 1.2 missing SMILES +0435_00071 C7H12N2O3 1.2 missing SMILES +0435_00074 C5H8O4 1.2 missing SMILES +0435_00077 C9H7NO2 1.2 missing SMILES +0435_00078 C8H7NO 1.2 missing SMILES +0435_00080 C7H6O5 1.2 missing SMILES +0435_00082 C3H6O3 1.2 missing SMILES +0435_00083 C5H6O4 1.2 missing SMILES +0435_00085 C10H20O2 1.2 missing SMILES +0435_00089 C3H9O6P 1.3 missing SMILES +0435_00092 C8H11NO3 1.3 missing SMILES +0435_00096 C7H12O3 1.3 missing SMILES +0435_00097 C8H6O4 1.3 missing SMILES +0435_00098 C9H9NO3 1.3 missing SMILES +0435_00101 C10H14O4 1.3 missing SMILES +0435_00103 C16H30O4 1.3 missing SMILES +0435_00105 C7H6O4 1.3 missing SMILES +0435_00107 C9H10O4 1.3 missing SMILES +0435_00108 C7H8O2 1.3 missing SMILES +0435_00115 C5H11NO2 1.3 missing SMILES +0435_00116 C2H7N3 1.3 missing SMILES +0435_00117 C5H6N2O2 1.3 missing SMILES +0435_00118 C6H11NO2 1.3 missing SMILES +0435_00120 C8H10NO6P 1.3 missing SMILES +0435_00121 C5H4N4 1.3 missing SMILES +0435_00122 C7H7NO2 1.3 missing SMILES +0435_00123 C5H8O4 1.3 missing SMILES +0435_00126 C13H16N2O2 1.3 missing SMILES +0435_00128 C14H6O8 1.3 missing SMILES +0435_00129 C16H21NO2 1.3 missing SMILES +0435_00131 C11H8O2 1.3 missing SMILES +0435_00136 C7H6O4 1.3 missing SMILES +0435_00137 C3H6O4 1.3 missing SMILES +0435_00138 C14H28O2 1.3 missing SMILES +0435_00139 C3H7NO2 1.4 missing SMILES +0435_00141 C8H9NO2 1.4 missing SMILES +0435_00142 C7H12O4 1.4 missing SMILES +0435_00143 C15H10O6 1.4 missing SMILES +0435_00145 C34H38N4O6 1.4 missing SMILES +0435_00155 C4H6O2 1.4 missing SMILES +0435_00156 C11H11NO3 1.4 missing SMILES +0435_00160 C4H9NO2S 1.4 missing SMILES +0435_00161 C6H10O4 1.4 missing SMILES +0435_00162 C6H10O2 1.4 missing SMILES +0435_00163 C7H7NO 1.4 missing SMILES +0435_00164 C17H19N3O3S 1.4 missing SMILES +0435_00165 C19H24N2 1.4 missing SMILES +0435_00166 C4H8O2 1.4 missing SMILES +0435_00168 C4H6O4 1.4 missing SMILES +0435_00169 C4H8O3 1.4 missing SMILES +0435_00171 C4H10O3PS 1.6 missing SMILES +0435_00172 C8H16O2 1.6 missing SMILES +0435_00182 C6H13NO2 2 missing SMILES +0435_00183 C9H11NO2 2 missing SMILES +0435_00185 C6H8O7 2 missing SMILES +0435_00188 C4H6O5 2 missing SMILES +0435_00189 C7H9N5 2.1 missing SMILES +0435_00191 C4H8N4O4 2.2 missing SMILES +0435_00194 C9H16O4 2.2 missing SMILES +0435_00198 C3H7O7P 2.3 missing SMILES +0435_00199 C9H8O4 2.3 missing SMILES +0435_00203 C7H14N2O4 2.4 missing SMILES +0435_00204 C5H11NO2 2.4 missing SMILES +0435_00207 C8H15NOS2 2.5 missing SMILES +0435_00208 C8H8O3 2.5 missing SMILES +0435_00209 C4H6N2O2 2.6 missing SMILES +0435_00210 C5H8O3 2.6 missing SMILES +0435_00214 C5H8O4 2.6 missing SMILES +0435_00215 C10H12O2 2.6 missing SMILES +0435_00222 C9H9NO4 2.8 missing SMILES +0435_00223 C5H9NO3 3 missing SMILES +0435_00224 C2H6O2S 3.1 missing SMILES +0435_00225 C4H9NO2 3.2 missing SMILES +0435_00228 C5H4N2O4 3.2 missing SMILES +0435_00230 C8H8N2O3 3.3 missing SMILES +0435_00236 C8H11NO2 3.4 missing SMILES +0435_00239 C9H13NO3 3.5 missing SMILES +0435_00242 C5H5N5 3.6 missing SMILES +0435_00244 C6H5NO2 3.6 missing SMILES +0435_00245 C12H24O2 3.6 missing SMILES +0435_00247 C20H40O2 3.7 missing SMILES +0435_00249 C4H6N2O2 3.7 missing SMILES +0435_00250 C5H11N3O2 3.8 missing SMILES +0435_00251 C6H6N2O 3.8 missing SMILES +0435_00254 C4H5N3O 4 missing SMILES +0435_00257 C6H7N5O 4.1 missing SMILES +0435_00259 C6H7N5 4.2 missing SMILES +0435_00262 C4H7NO3 4.5 missing SMILES +0435_00263 C7H6O3 4.6 missing SMILES +0435_00265 C9H10O2 4.7 missing SMILES +0435_00269 C19H38O2 4.8 missing SMILES +0435_00270 C4H9N3O2 4.9 missing SMILES +0435_00273 C10H12O3 5.2 missing SMILES +0435_00274 C10H12O2 5.4 missing SMILES +0435_00275 C10H9NO3 5.5 missing SMILES +0435_00276 C4H8O3 5.5 missing SMILES +0435_00277 C5H15NO4P 5.8 missing SMILES +0435_00278 C9H13NO2 6.2 missing SMILES +0435_00280 C9H8O4 6.3 missing SMILES +0435_00281 C11H13NO2 6.4 missing SMILES +0435_00283 C6H12O3 6.8 missing SMILES +0435_00284 C8H8O3 6.8 missing SMILES +0435_00285 C18H34O4 7 missing SMILES +0435_00286 C9H11NO3 7 missing SMILES +0435_00287 C6H8O7 7 missing SMILES +0435_00288 C4H9NO2 7.1 missing SMILES +0435_00290 C5H9NO 7.5 missing SMILES +0435_00292 C6H14N2O 7.8 missing SMILES +0435_00293 C4H7NO 7.8 missing SMILES +0435_00295 C9H10N2O3 8.1 missing SMILES +0435_00296 C8H11NO3 8.2 missing SMILES +0435_00298 C11H14N2O 8.6 missing SMILES +0435_00300 C10H13NO4 8.8 missing SMILES +0435_00301 C8H8O3 8.9 missing SMILES +0435_00302 C6H7N5 9.2 missing SMILES +0435_00306 C12H24O3 10.2 missing SMILES +0435_00308 C7H12O4 10.4 missing SMILES +0435_00309 C7H6O3 10.5 missing SMILES +0435_00310 C11H11NO2 10.5 missing SMILES +0435_00312 C15H10O7 11.1 missing SMILES +0435_00314 C6H10O4 11.4 missing SMILES +0435_00316 C8H8O 11.8 missing SMILES +0435_00317 C10H11NO3 11.9 missing SMILES +0435_00318 C5H4O3 12.2 missing SMILES +0435_00320 C36H38N4O8 12.9 missing SMILES +0435_00323 C10H14O2 13 missing SMILES +0435_00324 C7H5NO4 13.1 missing SMILES +0435_00325 C10H12O2 13.4 missing SMILES +0435_00327 C10H11NO3 13.6 missing SMILES +0435_00328 C7H6O4 13.9 missing SMILES +0435_00331 C7H6O4 14.4 missing SMILES +0435_00332 C6H10O3 14.5 missing SMILES +0435_00333 C15H30O2 15 missing SMILES +0435_00337 C4H8O3 15.7 missing SMILES +0435_00338 C3H7NO2 15.9 missing SMILES +0435_00339 C5H10O3 16.2 missing SMILES +0435_00340 C5H8O2 16.3 missing SMILES +0435_00342 C3H5O6P 16.4 missing SMILES +0435_00344 C12H24O3 16.5 missing SMILES +0435_00345 C10H7NO2 16.6 missing SMILES +0435_00348 C3H8N2O2 16.6 missing SMILES +0435_00352 C10H12N2O 17.3 missing SMILES +0435_00353 C7H6O3 17.6 missing SMILES +0435_00357 C7H8N4O3 18.6 missing SMILES +0435_00360 C18H36O2 19.8 missing SMILES +0435_00362 C6H8N2O2 20.3 missing SMILES +0435_00363 C8H10N4O3 20.3 missing SMILES +0435_00364 C13H24O4 20.6 missing SMILES +0435_00367 C8H16N2O3 21.1 missing SMILES +0435_00372 C10H18O4 22.4 missing SMILES +0435_00373 C8H14O4 23 missing SMILES +0435_00374 C4H6O3 23.2 missing SMILES diff --git a/processed_data/0435/0435_rtdata_isomeric_success.tsv b/processed_data/0435/0435_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..8005b9813 --- /dev/null +++ b/processed_data/0435/0435_rtdata_isomeric_success.tsv @@ -0,0 +1,192 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0435_00002 C11H13NO3 1 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) +0435_00003 C6H12O4 1 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) +0435_00004 C5H6N2O4 1 C1[C@H](NC(=O)NC1=O)C(=O)O InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1 UFIVEPVSAGBUSI-REOHCLBHSA-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) +0435_00005 C5H11NO2S 1 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 FFEARJCKVFRZRR-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) +0435_00011 C5H10N2O3 1.1 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) +0435_00015 C6H12O7 1.1 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) +0435_00021 C10H10O4 1.1 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) +0435_00023 C11H9NO2 1.1 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) +0435_00025 C26H43NO6 1.1 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) +0435_00028 C10H15N4O14P3 1.1 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) +0435_00029 C10H12O2 1.1 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) +0435_00031 C3H7NO3 1.1 C([C@@H](C(=O)O)N)O InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 MTCFGRXMJLQNBG-REOHCLBHSA-N Organic 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acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +0435_00076 C27H33N9O15P2 1.2 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 VWWQXMAJTJZDQX-UYBVJOGSSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Flavin nucleotides (CHEMONTID:0001329) NA (NA) NA (NA) NA (NA) +0435_00079 C6H6O6 1.2 C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 SBJKKFFYIZUCET-JLAZNSOCSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0435_00081 C12H22O11 1.2 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 JCQLYHFGKNRPGE-FCVZTGTOSA-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) +0435_00084 C24H40O4 1.2 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 DGABKXLVXPYZII-SIBKNCMHSA-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) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0435_00086 C18H32O2 1.2 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- OYHQOLUKZRVURQ-HZJYTTRNSA-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) +0435_00087 C10H19N3O5 1.3 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) +0435_00088 C6H14NO8P 1.3 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) +0435_00090 C6H13O9P 1.3 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 HXXFSFRBOHSIMQ-GASJEMHNSA-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) +0435_00091 C5H9N3O4 1.3 C([C@@H](C(=O)O)N=C(N)N)C(=O)O InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1 VVHOUVWJCQOYGG-REOHCLBHSA-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) +0435_00093 C6H13NO2 1.3 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) +0435_00094 C10H13N5O5 1.3 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N 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)/t3-,5-,6-,9-/m1/s1 NYHBQMYGNKIUIF-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleosides (CHEMONTID:0000479) NA (NA) NA (NA) NA (NA) +0435_00095 C9H13NO 1.3 C[C@H]([C@H](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/t7-,9-/m1/s1 DLNKOYKMWOXYQA-VXNVDRBHSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0435_00099 C15H14O6 1.3 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) +0435_00100 C10H16N2O3S 1.3 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) +0435_00102 C18H22O2 1.3 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) +0435_00104 C18H34O2 1.3 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) +0435_00106 C5H10O5 1.3 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) +0435_00109 C10H16N5O14P3 1.3 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) +0435_00110 C4H9NO5S 1.3 C(CS(=O)(=O)O)[C@@H](C(=O)O)N InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/t3-/m0/s1 VBOQYPQEPHKASR-VKHMYHEASA-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) +0435_00111 C6H9N3O2 1.3 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 HNDVDQJCIGZPNO-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) +0435_00112 C8H20NO6P 1.3 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 SUHOQUVVVLNYQR-MRVPVSSYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) NA (NA) NA (NA) +0435_00113 C5H10N2O3 1.3 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-/m0/s1 ZDXPYRJPNDTMRX-VKHMYHEASA-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) +0435_00114 C6H13O9P 1.3 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 NBSCHQHZLSJFNQ-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) +0435_00119 C10H17N3O6S 1.3 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) +0435_00124 C11H12N2O2 1.3 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) +0435_00125 C10H10O4 1.3 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ KSEBMYQBYZTDHS-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) +0435_00127 C28H34O15 1.3 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 QUQPHWDTPGMPEX-QJBIFVCTSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0435_00130 C18H24O3 1.3 C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 PROQIPRRNZUXQM-ZXXIGWHRSA-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) +0435_00132 C22H32O3 1.3 C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 FRQMUZJSZHZSGN-HBNHAYAOSA-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) +0435_00133 C6H11N3O 1.3 C1=C(NC=N1)C[C@@H](CO)N InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 ZQISRDCJNBUVMM-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0435_00134 C12H22O11 1.3 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1 DLRVVLDZNNYCBX-RTPHMHGBSA-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) +0435_00135 C12H22O11 1.3 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 DLRVVLDZNNYCBX-ABXHMFFYSA-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) +0435_00140 C6H13NO2 1.4 CC[C@H](C)[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 AGPKZVBTJJNPAG-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) +0435_00144 C22H28O3 1.4 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) +0435_00146 C17H21N4O9P 1.4 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) +0435_00147 C18H24O2 1.4 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) +0435_00148 C6H13O9P 1.4 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) +0435_00149 C4H4O4 1.4 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) +0435_00150 C22H42O2 1.4 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) +0435_00151 C6H10O7 1.4 [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) +0435_00152 C6H12O6 1.4 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) +0435_00153 C9H10O3 1.4 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) +0435_00154 C6H8O6 1.4 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) +0435_00157 C4H9NO3 1.4 C(CO)[C@@H](C(=O)O)N InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 UKAUYVFTDYCKQA-VKHMYHEASA-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) +0435_00158 C6H14O6 1.4 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-KVTDHHQDSA-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) +0435_00159 C6H14O6 1.4 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- FBPFZTCFMRRESA-GUCUJZIJSA-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) +0435_00167 C4H6O5 1.4 C([C@@H](C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 BJEPYKJPYRNKOW-REOHCLBHSA-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) +0435_00170 C7H14N2O4S 1.6 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) +0435_00173 C6H8O7 1.7 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) +0435_00174 C3H6O3 1.7 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) +0435_00175 C6H10O8 1.7 [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) +0435_00176 C5H9NO4 1.7 C(CC(=O)O)[C@@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 WHUUTDBJXJRKMK-VKHMYHEASA-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) +0435_00177 C6H12O6 1.8 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) +0435_00178 C18H32O16 1.9 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[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 FYGDTMLNYKFZSV-DZOUCCHMSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0435_00179 C9H8O4 1.9 C1=CC(=C(C=C1/C=C/C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ QAIPRVGONGVQAS-DUXPYHPUSA-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) +0435_00180 C24H40O3 1.9 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C InChI=1S/C24H40O3/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/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 SMEROWZSTRWXGI-HVATVPOCSA-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) +0435_00181 C5H11O8P 1.9 C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1 KTVPXOYAKDPRHY-SOOFDHNKSA-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) +0435_00184 C10H14N5O8P 2 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) +0435_00186 C22H42N4O8S2 2 CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1 DJWYOLJPSHDSAL-ROUUACIJSA-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) +0435_00187 C19H28O2 2 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C InChI=1S/C19H28O2/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/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 FMGSKLZLMKYGDP-USOAJAOKSA-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) +0435_00190 C10H10O3 2.1 COC1=CC=C(C=C1)/C=C/C(=O)O InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ AFDXODALSZRGIH-QPJJXVBHSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Cinnamic acids (CHEMONTID:0002504) NA (NA) NA (NA) +0435_00192 C40H80NO8P 2.2 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) +0435_00193 C19H30O2 2.2 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) +0435_00195 C9H11NO3 2.2 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 OUYCCCASQSFEME-QMMMGPOBSA-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) +0435_00196 C6H11NO3S 2.2 CSCC[C@@H](C(=O)O)NC=O InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 PYUSHNKNPOHWEZ-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) +0435_00197 C33H36N4O6 2.2 CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14- BPYKTIZUTYGOLE-IFADSCNNSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Bilirubins (CHEMONTID:0001593) NA (NA) NA (NA) +0435_00200 C3H7NO2 2.4 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) +0435_00201 C10H18N4O6 2.4 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) +0435_00202 C19H26O2 2.4 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) +0435_00205 C6H13O10P 2.5 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) +0435_00206 C12H14N2O3 2.5 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) +0435_00211 C6H13O9P 2.6 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1 NBSCHQHZLSJFNQ-QTVWNMPRSA-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) +0435_00212 C7H13NO3S 2.6 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) +0435_00213 C6H12O6 2.6 C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1 LKDRXBCSQODPBY-AMVSKUEXSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0435_00216 C11H15N5O3S 2.7 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) +0435_00217 C4H9NO3 2.7 C[C@H]([C@@H](C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 AYFVYJQAPQTCCC-GBXIJSLDSA-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) +0435_00218 C6H8O6 2.7 C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1 UYUXSRADSPPKRZ-SKNVOMKLSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Lactones (CHEMONTID:0000050) Gamma butyrolactones (CHEMONTID:0001245) NA (NA) NA (NA) +0435_00219 C10H16N5O13P3 2.7 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 HAAZLUGHYHWQIW-KVQBGUIXSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) +0435_00220 C10H14N5O6P 2.7 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 KHWCHTKSEGGWEX-RRKCRQDMSA-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) +0435_00221 C5H12O5 2.8 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) +0435_00226 C14H18N2O5 3.2 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) +0435_00227 C20H28O2 3.2 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) +0435_00229 C18H30O2 3.3 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) +0435_00231 C18H25NO 3.3 CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1 MKXZASYAUGDDCJ-NJAFHUGGSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0435_00232 C19H28O2 3.3 C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C InChI=1S/C19H28O2/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/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 RAJWOBJTTGJROA-WZNAKSSCSA-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) +0435_00233 C10H15N2O8P 3.4 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) +0435_00234 C6H12O6 3.4 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) +0435_00235 C5H12N2O2 3.4 C(C[C@@H](C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 AHLPHDHHMVZTML-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) +0435_00237 C24H38O4 3.4 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)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/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1 DXOCDBGWDZAYRQ-AURDAFMXSA-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) +0435_00238 C6H12O6 3.4 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-QTVWNMPRSA-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) +0435_00240 C9H12N2O5 3.5 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 MXHRCPNRJAMMIM-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleosides (CHEMONTID:0000480) Pyrimidine 2'-deoxyribonucleosides (CHEMONTID:0002180) NA (NA) NA (NA) +0435_00241 C16H28N4O4S 3.5 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)N2 InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1 BAQMYDQNMFBZNA-MNXVOIDGSA-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) +0435_00243 C8H15NO6 3.6 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 OVRNDRQMDRJTHS-FMDGEEDCSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Aminosaccharides (CHEMONTID:0003305) Amino sugars (CHEMONTID:0001148) +0435_00246 C10H14N5O7P 3.7 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) +0435_00248 C10H16N5O13P3 3.7 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) +0435_00252 C9H16N3O14P3 3.9 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) +0435_00253 C27H46O 4 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) +0435_00255 C9H10N2O5 4.1 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) +0435_00256 C21H28O5 4.1 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) +0435_00258 C4H10N3O5P 4.2 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) +0435_00260 C24H38O4 4.3 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) +0435_00261 C14H14O3 4.4 C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 CMWTZPSULFXXJA-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +0435_00264 C24H46O2 4.6 CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9- GWHCXVQVJPWHRF-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) +0435_00266 C10H12N5O6P 4.7 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 IVOMOUWHDPKRLL-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) +0435_00267 C5H11NO2 4.8 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) +0435_00268 C5H9NO3S 4.8 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) +0435_00271 C6H12O6 5.1 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) +0435_00272 C6H14N2O3 5.2 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) +0435_00279 C24H40O4 6.2 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 KXGVEGMKQFWNSR-LLQZFEROSA-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) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0435_00282 C18H32O16 6.4 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 MUPFEKGTMRGPLJ-ZQSKZDJDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0435_00289 C21H30O3 7.3 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) +0435_00291 C21H30O4 7.6 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1 WHBHBVVOGNECLV-OBQKJFGGSA-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) +0435_00294 C24H38O5 7.8 C[C@H](CCC(=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(CCC(=O)C4)C)O)O)C InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 OEKUSRBIIZNLHZ-DJDNIQJZSA-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) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0435_00297 C18H34O2 8.6 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) +0435_00299 C22H27NO2 8.6 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5 InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 POZRVZJJTULAOH-LHZXLZLDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) NA (NA) NA (NA) +0435_00303 C9H17NO5 9.3 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) +0435_00304 C35H69O8P 9.4 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/t33-/m1/s1 PORPENFLTBBHSG-MGBGTMOVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphates (CHEMONTID:0002214) Diacylglycerophosphates (CHEMONTID:0001504) 1,2-diacylglycerol-3-phosphates (CHEMONTID:0001299) +0435_00305 C27H46O4S 10.1 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) +0435_00307 C9H14N3O8P 10.3 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 IERHLVCPSMICTF-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) +0435_00311 C6H8O4 10.7 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) +0435_00313 C24H38O3 11.1 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) +0435_00315 C9H13NO2 11.7 CNC[C@@H](C1=CC(=CC=C1)O)O InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 SONNWYBIRXJNDC-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) +0435_00319 C11H19NO9 12.5 CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1 SQVRNKJHWKZAKO-LUWBGTNYSA-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) Sugar amino acids and derivatives (CHEMONTID:0001366) +0435_00321 C12H14O5 13 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) +0435_00322 C6H13N3O3 13 C(C[C@@H](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)/t4-/m0/s1 RHGKLRLOHDJJDR-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) +0435_00326 C16H18N6O4 13.5 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) +0435_00329 C5H6O4 14 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) +0435_00330 C19H26O3 14.2 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) +0435_00334 C11H15N5O4 15.3 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) +0435_00335 C9H14N4O3 15.7 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) +0435_00336 C27H44O 15.7 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C InChI=1S/C27H44O/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/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 NYOXRYYXRWJDKP-GYKMGIIDSA-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) +0435_00341 C6H14O6 16.4 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) +0435_00343 C21H30O3 16.5 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) +0435_00346 C16H18O9 16.6 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) +0435_00347 C10H14N5O7P 16.6 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) +0435_00349 C7H11N3O2 16.6 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) +0435_00350 C20H28O2 16.7 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-XFYACQKRSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Retinoids (CHEMONTID:0001606) NA (NA) NA (NA) +0435_00351 C18H39NO2 16.8 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) +0435_00354 C7H10O5 17.8 C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 JXOHGGNKMLTUBP-HSUXUTPPSA-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) +0435_00355 C21H28O2 17.9 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) +0435_00356 C12H22O11 18.3 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) +0435_00358 C24H42O21 18.8 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 UQZIYBXSHAGNOE-XNSRJBNMSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Oligosaccharides (CHEMONTID:0000198) NA (NA) +0435_00359 C7H12O6 19.4 C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 AAWZDTNXLSGCEK-LNVDRNJUSA-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) +0435_00361 C13H22N4O3S 20 CN/C(=C\[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ VMXUWOKSQNHOCA-UKTHLTGXSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0435_00365 C4H8O3 20.7 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) +0435_00366 C20H28O 20.7 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ NCYCYZXNIZJOKI-OVSJKPMPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Retinoids (CHEMONTID:0001606) NA (NA) NA (NA) +0435_00368 C27H30O16 21.4 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 IKGXIBQEEMLURG-NVPNHPEKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0435_00369 C13H18O7 21.4 C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 NGFMICBWJRZIBI-UJPOAAIJSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0435_00370 C26H45NO6S 21.9 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 AWDRATDZQPNJFN-VAYUFCLWSA-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) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0435_00371 C17H21NO4 21.9 CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4 InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1 STECJAGHUSJQJN-USLFZFAMSA-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) +0435_00375 C26H45NO7S 25 C[C@H](CCC(=O)NCCS(=O)(=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/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 WBWWGRHZICKQGZ-HZAMXZRMSA-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) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) diff --git a/processed_data/0435/0435_validation_qspr_outliers.tsv b/processed_data/0435/0435_validation_qspr_outliers.tsv new file mode 100644 index 000000000..6a510c429 --- /dev/null +++ b/processed_data/0435/0435_validation_qspr_outliers.tsv @@ -0,0 +1,5 @@ +id error +0435_00212 17.35869695395509 +0435_00361 15.833261612419182 +0435_00367 16.376034181751777 +0435_00371 18.236664256865566 diff --git a/processed_data/studies.tsv b/processed_data/studies.tsv index 579e0c315..95b3d526d 100644 --- a/processed_data/studies.tsv +++ b/processed_data/studies.tsv @@ -426,4 +426,9 @@ 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 +0433 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 +0434 ROASMI_71 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 Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner +0435 ROASMI_77 10.1016/j.jchromb.2017.07.016. Mobile A was 5 mM ammonium acetate in water with an adjusted pH of 8.0 by the addition of ammonium hydroxide., Submitted by Fangyuan Sun Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner draft_45277 ROASMI_85 10.1016/j.jhazmat.2019.121712 flow rate:0.2-0.48, Submitted by Fangyuan Sun Pablo Gago-Ferrero, Anna A. Bletsou, Dimitrios E. Damalas, Reza Aalizadeh, Nikiforos A.Alygizakis, Heinz P.Singer, Juliane Hollender, Nikolaos S. Thomaidis 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 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draft_45277_00151 C1=CC2=C(C=C1O)C(=CN2)CC(=O)O 1826 +3.4 draft_45277_00152 CCCCC(C(=O)O)O 99824 +3.5 draft_45277_00153 COC1=C(C=CC(=C1)CCN)O 1669 +3.6 draft_45277_00154 C1=CC(=CC=C1CC(=O)C(=O)O)O 979 +3.6 draft_45277_00155 C(CCCCCCCCC(=O)O)CCCCCCCC(=O)O 70095 +3.9 draft_45277_00156 COC1=CC2=C(C=C1)NC=C2CCO 12835 +4 draft_45277_00157 C(CCN)CC(=O)O 138 +4.1 draft_45277_00158 CC1=C(C=CC(=C1)C(=O)O)O 68138 +4.4 draft_45277_00159 CC(=O)NCCCCN 122356 +4.4 draft_45277_00160 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C 6166 +4.6 draft_45277_00161 C1CC(=O)NC1 12025 +4.7 draft_45277_00162 C1=CNC(=C1)C(=O)O 12473 +5.1 draft_45277_00163 CCCCCCCC/C=C\CCCCCCCC(=O)O 445639 +5.2 draft_45277_00164 C1=C(C(=CC(=C1O)O)O)CCN 4624 +5.3 draft_45277_00165 C1=CC(=CC=C1C(=O)NCC(=O)O)N 2148 +5.3 draft_45277_00166 COC1=CC=C(C=C1)C(=O)O 7478 +5.7 draft_45277_00167 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O 6613 +6.1 draft_45277_00168 CN1C=NC(=N)C2=C1N=CN2 135398661 +6.1 draft_45277_00169 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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 68271 +9.8 draft_45277_00184 COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O 735755 +9.9 draft_45277_00185 C1=CC(=C(N=C1)C(=O)O)C(=O)O 1066 +10.2 draft_45277_00186 CC1=CC=CC=C1C(=O)NCC(=O)O 91637 +10.6 draft_45277_00187 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 6917803 +11 draft_45277_00188 C/C(=C/C(=O)O)/C(=O)O 643798 +11.2 draft_45277_00189 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O 66414 +11.4 draft_45277_00190 CCC(=O)C(C)C(=O)O 189028 +11.5 draft_45277_00191 C1=CC(=C(C(=C1)O)O)C(=O)O 19 +12.5 draft_45277_00192 CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O 27476 +12.9 draft_45277_00193 C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN 439224 +13.2 draft_45277_00194 CCC(C)(C(=O)O)O 95433 +13.4 draft_45277_00195 CNCC(=O)O 1088 +13.5 draft_45277_00196 C1=CC=C2C(=C1)C=CC(=N2)C(=O)O 7124 +13.6 draft_45277_00197 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 1794427 +13.7 draft_45277_00198 C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O 5780 +13.7 draft_45277_00199 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O 135398597 +14 draft_45277_00200 CC(=O)C1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C 440105 +14.1 draft_45277_00201 C(C(C(=O)O)N)N 364 +14.1 draft_45277_00202 C(CCCCCC(=O)O)CCCCCO 79034 +14.2 draft_45277_00203 CN1C=C(N=C1)C[C@@H](C(=O)O)N 92105 +14.2 draft_45277_00204 CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O 91486 +15.1 draft_45277_00205 C1=CC=C(C(=C1)C(=O)O)O 338 +15.4 draft_45277_00206 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 10712 +15.6 draft_45277_00207 CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C 101964 +16.1 draft_45277_00208 CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2 70346 +17.4 draft_45277_00209 CCCCCCCCCCCCCCCCCC(=O)O 5281 +17.7 draft_45277_00210 CN1C=CC(=O)N(C1=O)C 70122 +18.3 draft_45277_00211 C([C@H](C([C@H](CO)O)O)O)O 6912 +18.3 draft_45277_00212 CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C 79437 +18.6 draft_45277_00213 C(CCCCCC(=O)O)CCCCCC(=O)O 10458 +18.7 draft_45277_00214 C[C@H](CC(=O)O)O 92135 +19.8 draft_45277_00215 CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O 445408 +20.8 draft_45277_00216 C(CCCCC(=O)O)CCCC(=O)O 5192 diff --git a/raw_data/0433/0433_gradient.tsv b/raw_data/0433/0433_gradient.tsv new file mode 100644 index 000000000..5cd2c47f3 --- /dev/null +++ b/raw_data/0433/0433_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/0433/0433_info.tsv b/raw_data/0433/0433_info.tsv new file mode 100644 index 000000000..a46235d2a --- /dev/null +++ b/raw_data/0433/0433_info.tsv @@ -0,0 +1,2 @@ +id authors name url comment +0433 Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner 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 diff --git a/raw_data/0433/0433_metadata.tsv b/raw_data/0433/0433_metadata.tsv new file mode 100644 index 000000000..919027e63 --- /dev/null +++ b/raw_data/0433/0433_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 +0433 Merck Supelco Ascentis Express C18 L1 100.0 2.1 2.7 40.0 0.3 100 0 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 0 100 0 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 95.0 5.0 0 0 5.0 95.0 0 0 % % % % diff --git a/raw_data/0433/0433_metadata.yaml b/raw_data/0433/0433_metadata.yaml new file mode 100644 index 000000000..1e9313565 --- /dev/null +++ b/raw_data/0433/0433_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Merck Supelco Ascentis Express C18 + id: 2.1 + temperature: 40 + flowrate: 0.3 + usp.code: L1 + length: 100 + particle.size: '2.7' +eluent: + A: + h2o: + value: 100 + unit: '%' + meoh: + value: 0 + unit: '%' + nh4form: + value: 5 + unit: mM + B: + h2o: + value: 0 + unit: '%' + meoh: + value: 100 + unit: '%' + nh4form: + value: 0 + unit: mM +id: '0433' diff --git a/raw_data/0433/0433_rtdata.tsv b/raw_data/0433/0433_rtdata.tsv new file mode 100644 index 000000000..eddf5e8c3 --- /dev/null +++ b/raw_data/0433/0433_rtdata.tsv @@ -0,0 +1,212 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric 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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 6917803 +7.1 draft_45277_00150 COC1=CC2=C(C=C1)NC=C2CCO 12835 +7.2 draft_45277_00151 C(CCCC(=O)O)CCC(=O)O 10457 +7.4 draft_45277_00152 CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC 896 +7.4 draft_45277_00153 C1=CC=C2C(=C1)C(=CN2)C[C@@H](CO)N 6951149 +8.3 draft_45277_00154 C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O 5281855 +8.4 draft_45277_00155 CCOC(=O)C1=CC=C(C=C1)N 2337 +8.7 draft_45277_00156 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O 10621 +9.2 draft_45277_00157 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O 3744 +9.2 draft_45277_00158 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O 4946 +9.3 draft_45277_00159 C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)O 5375048 +9.3 draft_45277_00160 C(CCCC(=O)O)CCCC(=O)O 2266 +9.5 draft_45277_00161 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 3100 +9.5 draft_45277_00162 CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC 5360696 +9.8 draft_45277_00163 C1=CC=C2C(=C1)C(=CN2)O 50591 +9.9 draft_45277_00164 COC1=CC=CC(=C1)CCC(=O)O 66336 +9.9 draft_45277_00165 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O 5281708 +10.3 draft_45277_00166 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC 4594 +10.4 draft_45277_00167 COC1=CC=C(C=C1)/C=C/C(=O)O 699414 +10.8 draft_45277_00168 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O 5280445 +10.8 draft_45277_00169 CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC 2520 +10.9 draft_45277_00170 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O 4788 +11 draft_45277_00171 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O 5280961 +11.4 draft_45277_00172 CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31 3696 +11.4 draft_45277_00173 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O 5754 +11.6 draft_45277_00174 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O 5280863 +11.7 draft_45277_00175 CCC(C1=CC=CC=C1)C(=O)O 7012 +12.5 draft_45277_00176 CC1=CC[C@@H](CC1=O)C(=C)C 16724 +12.6 draft_45277_00177 C(CCCCC(=O)O)CCCCC(=O)O 15816 +12.8 draft_45277_00178 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C 440707 +13.2 draft_45277_00179 CC(=O)C1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C 440105 +13.4 draft_45277_00180 C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O 156391 +13.5 draft_45277_00181 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C 6128 +13.7 draft_45277_00182 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O 5991 +13.9 draft_45277_00183 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C 6166 +13.9 draft_45277_00184 C(CCCCCC(=O)O)CCCCC(=O)O 12736 +14 draft_45277_00185 C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C 13789 +14.2 draft_45277_00186 C(CCCCCC(=O)O)CCCCCO 79034 +14.5 draft_45277_00187 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C 5881 +14.5 draft_45277_00188 CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O 6238 +14.8 draft_45277_00189 C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C 222865 +14.9 draft_45277_00190 C[C@H](CCC(=O)NCCS(=O)(=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 6675 +15 draft_45277_00191 C(CCCCCC(=O)O)CCCCCC(=O)O 10458 +15.6 draft_45277_00192 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 10140 +15.6 draft_45277_00193 CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C 101964 +16 draft_45277_00194 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O 3672 +16.2 draft_45277_00195 C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O 5879 +16.2 draft_45277_00196 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5 28417 +16.3 draft_45277_00197 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 2733768 +16.4 draft_45277_00198 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C 444262 +16.5 draft_45277_00199 CCCCCCCCCC(CC(=O)O)O 94216 +16.7 draft_45277_00200 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 11103 +17 draft_45277_00201 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 68271 +18 draft_45277_00202 CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O 91486 +18 draft_45277_00203 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(CC[C@H](C4)O)C)O)C 10133 +18.9 draft_45277_00204 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O 10114 +20 draft_45277_00205 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\C(=O)O)/C)/C 5282379 +20.2 draft_45277_00206 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO 92802 +20.3 draft_45277_00207 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C 444795 +20.3 draft_45277_00208 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C 638015 +20.7 draft_45277_00209 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 72422 +21.7 draft_45277_00210 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C 91474 +25 draft_45277_00211 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C 91477 diff --git a/raw_data/0434/0434_gradient.tsv b/raw_data/0434/0434_gradient.tsv new file mode 100644 index 000000000..5cd2c47f3 --- /dev/null +++ b/raw_data/0434/0434_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/0434/0434_info.tsv b/raw_data/0434/0434_info.tsv new file mode 100644 index 000000000..458b2d6ba --- /dev/null +++ b/raw_data/0434/0434_info.tsv @@ -0,0 +1,2 @@ +id authors name url comment +0434 Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner ROASMI_71 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 Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner diff --git a/raw_data/0434/0434_metadata.tsv b/raw_data/0434/0434_metadata.tsv new file mode 100644 index 000000000..9d8a71645 --- /dev/null +++ b/raw_data/0434/0434_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 +0434 Waters XSelect HSS T3 XP L1 150.0 2.1 2.5 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/0434/0434_metadata.yaml b/raw_data/0434/0434_metadata.yaml new file mode 100644 index 000000000..44b8faee1 --- /dev/null +++ b/raw_data/0434/0434_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Waters XSelect HSS T3 XP + id: 2.1 + temperature: 40 + flowrate: 0.3 + usp.code: L1 + length: 150 + particle.size: '2.5' +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: '0434' diff --git a/raw_data/0434/0434_rtdata.tsv b/raw_data/0434/0434_rtdata.tsv new file mode 100644 index 000000000..379df5c1f --- /dev/null +++ b/raw_data/0434/0434_rtdata.tsv @@ -0,0 +1,310 @@ +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 +0434_00001 1.1 774 C1=C(NC=N1)CCN +0434_00002 1.1 3032849 C(C[C@@H](C(=O)O)N)[C@H](CN)O +0434_00003 1.1 6262 C(C[C@@H](C(=O)O)N)CN +0434_00004 1.1 5962 C(CCN)C[C@@H](C(=O)O)N +0434_00005 1.1 364 C(C(C(=O)O)N)N +0434_00006 1.2 8113 C(CO)NCCO +0434_00007 1.2 6427003 C(CCN)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N +0434_00008 1.2 107812 C(CS(=O)O)N +0434_00009 1.2 439217 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OP(=O)(O)O +0434_00010 1.2 439258 C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N +0434_00011 1.2 673 CN(C)CC(=O)O +0434_00012 1.2 439224 C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN +0434_00013 1.2 92105 CN1C=C(N=C1)C[C@@H](C(=O)O)N +0434_00014 1.2 5951 C([C@@H](C(=O)O)N)O +0434_00015 1.2 177491 C(CS(=O)(=O)O)[C@@H](C(=O)O)N +0434_00016 1.2 6274 C1=C(NC=N1)C[C@@H](C(=O)O)N +0434_00017 1.2 657272 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O +0434_00018 1.2 12647 C(CO)[C@@H](C(=O)O)N +0434_00019 1.2 865 C(CC(C(=O)O)N)CC(C(=O)O)N 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114926 C1=NC(=C(C(=N1)N)NC=O)N +0434_00041 1.2 825 C1C(CNC1C(=O)O)O +0434_00042 1.2 3857 C(C(C(=O)O)N)P(=O)(O)O +0434_00043 1.3 119 C(CC(=O)O)CN +0434_00044 1.3 1052 CC1=NC=C(C(=C1O)CN)CO +0434_00045 1.3 80283 CC[C@@H](C(=O)O)N +0434_00046 1.3 64950 CNC(=O)C1=CN=CC=C1 +0434_00047 1.3 5780 C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O +0434_00048 1.3 247 C[N+](C)(C)CC(=O)[O-] +0434_00049 1.3 6251 C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O +0434_00050 1.3 11850 C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O +0434_00051 1.3 6912 C([C@H](C([C@H](CO)O)O)O)O +0434_00052 1.3 33032 C(CC(=O)O)[C@@H](C(=O)O)N +0434_00053 1.3 6288 C[C@H]([C@@H](C(=O)O)N)O +0434_00054 1.3 11096158 CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O +0434_00055 1.3 439197 CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O +0434_00056 1.3 9750 C(C[C@@H](C(=O)O)N)CNC(=O)N +0434_00057 1.3 84571 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 +0434_00058 1.3 439691 CC[C@H](C(=O)O)N 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1.3 1176 C(=O)(N)N +0434_00077 1.4 6083 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N +0434_00078 1.4 138 C(CCN)CC(=O)O +0434_00079 1.4 27476 CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O +0434_00080 1.4 145742 C1C[C@H](NC1)C(=O)O +0434_00081 1.4 10111 CN=C(N)N +0434_00082 1.4 225710 CSCC(C(=O)O)N +0434_00083 1.4 24139 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O +0434_00084 1.4 6131 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O +0434_00085 1.4 20846485 CN(C)C(=N)N=C(N)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O +0434_00086 1.4 6030 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O +0434_00087 1.4 7027 C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O +0434_00088 1.4 65072 C(CCNC(=O)N)C[C@@H](C(=O)O)N +0434_00089 1.4 122356 CC(=O)NCCCCN +0434_00090 1.4 4624 C1=C(C(=CC(=C1O)O)O)CCN +0434_00091 1.4 439216 C1[C@H](NC(=O)NC1=O)C(=O)O +0434_00092 1.4 13945 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O +0434_00093 1.4 96215 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C(CCCCCC(=O)O)CCCCC(=O)O 12736 +16.6 draft_45277_00278 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O 5870 +16.7 draft_45277_00279 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C 6128 +16.9 draft_45277_00280 C(CCCCCC(=O)O)CCCCCO 79034 +17 draft_45277_00281 C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C 13789 +17 draft_45277_00282 C[C@H](CCC(=O)NCCS(=O)(=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 6675 +17.1 draft_45277_00283 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C 6166 +17.1 draft_45277_00284 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O 66414 +17.2 draft_45277_00285 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C 6013 +17.4 draft_45277_00286 CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O 6238 +17.5 draft_45277_00287 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C 5881 +17.6 draft_45277_00288 C(CCCCCC(=O)O)CCCCCC(=O)O 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draft_45277_00299 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 11103 +19.9 draft_45277_00300 C(CCCCCCCC(=O)O)CCCCCCC(=O)O 10459 +20.2 draft_45277_00301 CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O 91486 +20.4 draft_45277_00302 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(CC[C@H](C4)O)C)O)C 10133 +21.3 draft_45277_00303 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O 10114 +21.9 draft_45277_00304 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\C(=O)O)/C)/C 5282379 +22.1 draft_45277_00305 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C 444795 +22.5 draft_45277_00306 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO 92802 +22.5 draft_45277_00307 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C 638015 +23 draft_45277_00308 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 72422 +24.9 draft_45277_00309 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C 91474 diff --git a/raw_data/0435/0435_gradient.tsv b/raw_data/0435/0435_gradient.tsv new file mode 100644 index 000000000..5cd2c47f3 --- /dev/null +++ b/raw_data/0435/0435_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/0435/0435_info.tsv b/raw_data/0435/0435_info.tsv new file mode 100644 index 000000000..c275cb671 --- /dev/null +++ b/raw_data/0435/0435_info.tsv @@ -0,0 +1,2 @@ +id authors name url comment +0435 Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner ROASMI_77 10.1016/j.jchromb.2017.07.016. Mobile A was 5 mM ammonium acetate in water with an adjusted pH of 8.0 by the addition of ammonium hydroxide., Submitted by Fangyuan Sun diff --git a/raw_data/0435/0435_metadata.tsv b/raw_data/0435/0435_metadata.tsv new file mode 100644 index 000000000..9ed3826a3 --- /dev/null +++ b/raw_data/0435/0435_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 +0435 Waters XSelect HSS T3 XP L1 150.0 2.1 2.5 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/0435/0435_metadata.yaml b/raw_data/0435/0435_metadata.yaml new file mode 100644 index 000000000..d2725acb9 --- /dev/null +++ b/raw_data/0435/0435_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Waters XSelect HSS T3 XP + id: 2.1 + temperature: 40 + flowrate: 0.3 + usp.code: L1 + length: 150 + particle.size: '2.5' +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: '0435' diff --git a/raw_data/0435/0435_rtdata.tsv b/raw_data/0435/0435_rtdata.tsv new file mode 100644 index 000000000..3736d9d61 --- /dev/null +++ b/raw_data/0435/0435_rtdata.tsv @@ -0,0 +1,376 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric 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C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 2733768 +21.9 draft_45277_00371 CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4 3000322 +22.4 draft_45277_00372 C(CCCCC(=O)O)CCCC(=O)O 5192 +23 draft_45277_00373 C(CCCC(=O)O)CCC(=O)O 10457 +23.2 draft_45277_00374 C(CC(=O)O)C=O 1112 +25 draft_45277_00375 C[C@H](CCC(=O)NCCS(=O)(=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 6675 diff --git a/raw_data/studies.tsv b/raw_data/studies.tsv index 579e0c315..95b3d526d 100644 --- a/raw_data/studies.tsv +++ b/raw_data/studies.tsv @@ -426,4 +426,9 @@ 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 +0433 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 +0434 ROASMI_71 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 Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner +0435 ROASMI_77 10.1016/j.jchromb.2017.07.016. Mobile A was 5 mM ammonium acetate in water with an adjusted pH of 8.0 by the addition of ammonium hydroxide., Submitted by Fangyuan Sun Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner draft_45277 ROASMI_85 10.1016/j.jhazmat.2019.121712 flow rate:0.2-0.48, Submitted by Fangyuan Sun Pablo Gago-Ferrero, Anna A. Bletsou, Dimitrios E. Damalas, Reza Aalizadeh, Nikiforos A.Alygizakis, Heinz P.Singer, Juliane Hollender, Nikolaos S. Thomaidis