diff --git a/processed_data/0430/0430_descriptors_canonical_success.tsv b/processed_data/0430/0430_descriptors_canonical_success.tsv new file mode 100644 index 000000000..4db80b58c --- /dev/null +++ b/processed_data/0430/0430_descriptors_canonical_success.tsv @@ -0,0 +1,36 @@ +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 +0430_00001 11.996319998137485 15.999989532610448 -0.3586705033485112 0.3098157026781191 4.115851362127177 8.191196488005485 0 0.696 170.11982043831773 0 1 1.68 12 7 12 0 18 0 0 -0.7213 0.5202736900000001 41.7715 1 1 1 1 1 0 0 0 1 0 0 0 0.5763387956714444 58 188 17 23.078029568993554 1.9231691307494627 12.32371178464765 12.32371178464765 0 4.584962500721156 97.99 0.5 0.3333333333333333 0 0 0 0 0.4999999999999999 6.083643418932058 0 5.085675264759766 0 0 2.3935830377542633 0 0 0 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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 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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 +0430_00004 20,94,134,153,231,270,281,295,334,452,480,508,522,550,620,626,640,676,702,727,733,947,968,970 +0430_00005 12,20,21,94,134,145,153,226,262,270,281,305,353,369,381,457,476,480,508,515,530,550,601,626,640,711,727,740,752,753,786,968 +0430_00006 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 +0430_00007 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 +0430_00008 4,5,15,17,24,26,32,40,42,54,73,78,85,89,106,129,134,168,182,222,226,264,311,330,339,353,369,381,423,444,446,461,467,476,503,507,515,534,540,550,552,570,586,623,626,640,676,678,701,719,728,732,750,759,783,787,825,831,836,837,876,888,936,941,947,968,980,983,998,1005,1015,1022 +0430_00009 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 +0430_00010 4,12,20,21,91,94,134,145,153,175,201,226,270,281,305,337,347,353,408,457,480,508,515,530,549,550,626,640,666,705,706,711,727,752,778,786,858,948,968 +0430_00011 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 +0430_00012 4,20,94,133,134,141,160,177,188,238,284,304,328,347,349,368,469,508,510,515,549,551,626,640,705,727,778,825,850,856,931,948,968 +0430_00013 20,72,94,134,141,177,188,261,304,469,508,510,550,551,620,626,640,676,712,720,727,733,741,763,825,850,947,968 +0430_00014 9,15,30,73,89,128,134,153,159,170,220,223,226,243,245,260,299,311,316,326,327,330,335,346,347,353,359,361,369,381,435,438,446,461,469,473,476,486,508,513,515,550,554,562,570,573,597,626,628,640,660,661,683,687,701,719,724,736,748,772,787,791,793,827,836,882,899,936,968,970,974,978,1017 +0430_00015 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 +0430_00016 13,15,35,44,68,73,89,126,128,129,134,153,154,170,173,200,206,210,215,220,245,260,264,268,269,277,282,311,316,320,326,327,330,334,346,347,353,362,369,400,405,435,461,467,477,486,504,508,515,534,540,550,562,575,608,620,624,626,628,640,651,657,661,676,683,701,719,727,733,734,754,760,770,787,791,793,796,804,827,863,883,936,939,947,948,962,968,974,1023 +0430_00017 15,16,17,21,73,89,118,134,153,170,195,220,226,245,269,311,326,327,330,335,346,347,350,353,361,369,381,419,435,438,461,473,476,500,508,515,529,550,562,588,591,597,626,640,648,660,661,676,683,719,724,748,750,753,759,787,791,798,811,827,872,918,935,936,947,968,970,974,996,1006 +0430_00018 15,16,17,21,73,89,118,134,153,170,195,220,226,245,269,311,326,327,330,335,346,347,350,353,361,369,381,419,435,438,461,473,476,500,508,515,529,550,562,588,591,597,626,640,648,660,661,676,683,719,724,748,750,753,759,787,791,798,811,827,872,918,935,936,947,968,970,974,996,1006 +0430_00019 15,17,57,73,80,89,100,107,129,134,192,226,245,321,334,353,369,381,444,461,476,493,503,508,515,529,534,550,573,596,601,604,626,640,661,670,676,683,735,750,759,783,831,837,849,936,947,950,968,998,1022 +0430_00020 15,16,17,21,89,118,134,153,170,195,220,226,245,269,311,326,327,330,335,347,350,353,361,369,381,419,435,438,461,476,500,508,515,529,550,588,591,597,626,640,648,661,676,683,719,724,741,748,750,753,759,787,791,798,804,811,827,872,918,935,936,947,968,970,974,996,1006 +0430_00021 12,17,20,42,49,73,89,101,121,134,141,153,170,178,220,270,281,282,302,311,326,327,330,339,346,347,353,369,387,435,461,473,508,515,530,550,562,563,580,597,620,626,640,660,676,705,719,724,727,728,733,743,786,787,790,791,805,850,905,936,947,951,954,968,970,974,1020 +0430_00022 9,15,73,89,128,134,139,153,170,200,220,223,243,245,260,299,311,316,326,327,330,335,346,347,353,369,435,438,446,461,469,473,486,499,508,513,515,550,554,562,570,573,597,619,620,626,628,640,660,661,676,683,687,701,719,724,733,736,748,787,791,793,827,882,899,936,947,968,974,978,1016,1017 +0430_00023 15,16,17,21,73,89,118,134,153,170,195,219,220,245,311,326,327,330,335,346,347,350,353,369,395,419,435,438,461,473,499,500,508,515,529,550,562,597,620,626,640,648,660,661,676,683,719,724,733,748,750,753,759,780,787,791,798,827,872,918,935,936,947,968,974,996,1006 +0430_00024 20,23,62,134,151,153,211,219,229,245,328,347,353,389,396,430,442,473,508,515,544,592,626,640,648,727,752,879,897,948,968,994,1011 +0430_00025 15,16,17,21,35,89,134,170,195,210,215,220,226,245,260,269,311,320,330,335,347,350,353,361,369,381,419,435,438,461,464,473,476,481,500,508,515,529,550,562,588,591,626,640,648,661,676,683,719,724,727,748,750,753,759,798,811,827,863,872,918,935,936,947,948,968,970,974,996,1006 +0430_00026 1,20,31,68,94,96,134,166,181,211,217,283,353,456,487,508,550,626,640,675,727,928,968 +0430_00027 15,17,57,73,89,107,129,134,139,192,245,308,321,334,353,389,399,461,493,508,515,529,534,550,573,596,601,604,620,626,640,661,670,676,683,733,735,750,759,783,827,831,849,936,947,950,968 +0430_00028 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 +0430_00029 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 +0430_00030 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 +0430_00031 13,15,17,44,68,73,89,129,134,206,245,264,268,269,282,334,353,362,405,461,508,515,529,534,540,550,575,620,624,626,640,657,661,676,683,733,735,750,759,796,827,947,962,968,979,991 +0430_00032 9,15,17,134,139,200,223,243,245,335,353,438,446,461,499,508,513,515,529,550,554,570,573,619,620,626,640,661,676,683,733,736,748,750,759,766,827,899,935,936,947,968,978,997,1016 +0430_00033 4,15,16,17,26,93,134,201,226,245,269,272,316,326,335,347,353,379,438,461,500,508,515,527,529,549,550,626,640,661,662,666,676,683,705,707,748,750,759,778,797,798,811,827,835,858,918,922,935,936,947,948,968,979,1006,1007 +0430_00034 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 +0430_00035 15,16,17,26,93,96,134,145,190,245,249,326,335,350,353,379,407,421,438,459,461,487,500,508,515,529,550,626,640,661,676,683,748,750,759,797,798,827,835,918,922,935,947,968,987,1006,1007 diff --git a/processed_data/0430/0430_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0430/0430_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..d6c9acc26 --- /dev/null +++ b/processed_data/0430/0430_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,36 @@ +id bits.on +0430_00001 20,94,134,169,211,328,353,396,456,458,508,515,592,626,640,648,660,727,752,897,930,968 +0430_00002 20,94,134,169,211,226,266,353,369,381,454,456,476,477,508,515,550,626,635,640,727,897,968,998 +0430_00003 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 +0430_00004 20,94,134,153,231,270,281,295,334,452,480,508,522,550,620,626,640,676,702,727,733,947,968,970 +0430_00005 12,20,21,94,134,145,153,226,262,270,281,305,353,369,381,457,476,480,508,515,530,550,601,626,640,711,727,740,752,753,786,968 +0430_00006 3,15,17,40,73,89,129,134,182,214,226,228,231,259,288,337,353,369,371,381,394,413,415,444,461,476,494,503,511,515,534,540,550,552,564,588,594,626,640,676,750,759,888,904,936,947,951,968,1019 +0430_00007 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 +0430_00008 5,15,17,20,24,39,40,42,54,73,89,106,110,129,134,168,182,226,228,231,314,353,365,369,381,444,461,465,476,503,507,515,519,534,540,550,552,570,580,586,594,623,626,640,642,643,667,676,701,715,717,719,728,732,750,759,787,841,852,888,895,936,941,947,951,968,980,1004,1005,1015 +0430_00009 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 +0430_00010 4,12,20,21,91,94,134,145,153,175,201,226,270,281,305,337,347,353,408,457,480,508,515,530,549,550,626,640,666,705,706,711,727,752,778,786,858,948,968 +0430_00011 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 +0430_00012 4,20,94,133,134,141,160,177,188,238,284,304,328,347,349,368,469,508,510,515,549,551,626,640,705,727,778,825,850,856,931,948,968 +0430_00013 20,72,94,134,141,177,188,261,304,469,508,510,550,551,620,626,640,676,712,720,727,733,741,763,825,850,947,968 +0430_00014 9,15,23,30,85,89,93,128,134,153,159,200,216,220,223,226,241,243,245,260,300,311,316,320,326,335,347,351,353,359,361,369,381,438,442,446,461,469,476,486,493,508,513,515,533,550,554,557,562,570,573,602,626,640,661,683,686,687,689,719,736,743,748,772,793,827,836,899,936,968,970,974,978,1017 +0430_00015 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 +0430_00016 13,15,44,58,73,85,89,90,123,128,129,134,153,180,187,200,216,220,241,245,247,260,264,290,300,311,316,320,322,324,326,334,337,347,351,353,418,423,442,445,446,456,461,467,483,486,493,504,508,515,534,540,550,562,590,597,602,620,626,640,661,676,683,691,711,719,720,733,743,747,787,793,796,798,801,817,822,827,864,927,936,947,948,962,968,974,980 +0430_00017 15,16,17,21,30,85,89,92,134,153,195,200,216,220,226,229,245,269,278,300,311,323,326,330,335,347,353,361,369,381,419,438,442,461,476,493,500,508,515,523,529,533,550,557,562,588,591,626,640,648,661,676,683,703,719,743,748,750,759,798,811,827,872,918,935,936,947,968,970,974,996,1006 +0430_00018 15,16,17,21,30,85,89,92,93,134,153,195,200,216,220,226,245,269,278,300,311,326,330,335,347,351,353,361,369,381,419,438,442,461,476,493,500,508,515,523,529,533,550,557,562,588,591,602,626,640,648,661,676,683,689,719,743,748,750,759,798,811,827,872,918,935,936,947,968,970,974,996,1006 +0430_00019 15,17,57,73,89,129,134,145,226,228,231,245,332,334,353,369,381,444,461,476,490,491,503,508,515,529,533,534,550,573,594,596,607,626,640,661,668,676,683,702,735,750,759,831,888,936,947,951,968,997 +0430_00020 4,15,16,17,21,30,67,89,92,134,153,195,220,226,245,269,294,300,311,326,330,335,347,353,361,369,381,382,419,427,438,461,476,493,500,508,515,523,529,533,538,550,567,588,591,615,626,640,648,661,676,683,719,748,750,759,798,807,811,827,872,918,935,936,947,968,970,974,996,1006 +0430_00021 12,17,18,20,49,73,85,89,93,101,121,134,141,153,178,197,200,216,220,270,281,282,300,302,311,326,339,347,351,353,387,442,461,493,508,515,530,533,550,557,562,563,580,602,614,620,626,640,676,689,705,719,727,728,733,743,765,786,805,850,936,947,951,954,968,970,974,1020 +0430_00022 9,15,23,85,89,93,128,134,139,153,200,216,220,223,241,243,245,260,300,311,316,320,326,335,347,351,353,438,442,446,461,469,486,493,499,508,513,515,533,550,554,557,562,570,573,602,619,620,626,640,661,676,683,686,687,689,719,733,736,743,748,793,827,899,936,947,968,974,978,1016,1017 +0430_00023 15,16,17,21,30,85,89,92,93,134,153,200,216,219,220,245,278,300,311,326,330,335,347,350,351,353,395,419,438,442,461,493,499,500,508,515,523,529,533,550,557,562,602,620,626,640,648,661,676,683,689,719,733,743,748,750,759,780,798,827,872,918,935,936,947,968,974,996,1006 +0430_00024 20,23,62,134,151,153,211,219,229,245,328,347,353,389,396,430,442,473,508,515,544,592,626,640,648,727,752,879,897,948,968,994,1011 +0430_00025 15,16,17,21,30,58,89,92,134,195,200,220,226,244,245,247,260,269,300,330,335,337,347,353,361,369,381,419,423,438,461,463,476,493,500,508,515,523,529,533,550,557,562,588,591,626,640,648,661,676,683,691,719,748,750,759,798,811,827,872,918,927,935,936,947,948,968,970,974,996,1006 +0430_00026 1,20,31,68,94,96,134,166,181,211,217,283,353,456,487,508,550,626,640,675,727,928,968 +0430_00027 15,17,39,57,73,89,129,134,145,231,245,332,334,353,413,461,490,491,508,515,529,533,534,550,573,596,607,620,626,640,661,668,676,683,733,735,750,759,827,831,849,888,917,936,947,968 +0430_00028 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 +0430_00029 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 +0430_00030 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 +0430_00031 13,15,17,44,68,73,89,129,134,206,245,264,268,269,282,334,353,362,405,461,508,515,529,534,540,550,575,620,624,626,640,657,661,676,683,733,735,750,759,796,827,947,962,968,979,991 +0430_00032 9,15,17,134,139,200,223,243,245,335,353,438,446,461,499,508,513,515,529,550,554,570,573,619,620,626,640,661,676,683,733,736,748,750,759,766,827,899,935,936,947,968,978,997,1016 +0430_00033 4,15,16,17,26,93,134,201,226,245,269,272,316,326,335,347,353,379,438,461,500,508,515,527,529,549,550,626,640,661,662,666,676,683,705,707,748,750,759,778,797,798,811,827,835,858,918,922,935,936,947,948,968,979,1006,1007 +0430_00034 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 +0430_00035 15,16,17,26,93,96,134,145,190,245,249,326,335,350,353,379,407,421,438,459,461,487,500,508,515,529,550,626,640,661,676,683,748,750,759,797,798,827,835,918,922,935,947,968,987,1006,1007 diff --git a/processed_data/0430/0430_fingerprints_maccs_canonical_success.tsv b/processed_data/0430/0430_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..9aa237ffc --- /dev/null +++ b/processed_data/0430/0430_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,36 @@ +id bits.on +0430_00001 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0430_00002 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0430_00003 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 +0430_00004 104,113,123,127,131,132,139,143,146,152,154,155,157,159,162,163,164,165 +0430_00005 54,72,90,91,104,113,123,127,131,132,139,140,143,144,146,147,150,152,154,155,157,159,162,163,164,165 +0430_00006 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 +0430_00007 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 +0430_00008 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0430_00009 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0430_00010 72,90,93,104,113,123,126,127,131,132,139,140,143,144,146,147,150,152,154,155,157,159,160,162,163,164,165 +0430_00011 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 +0430_00012 72,89,93,99,113,123,126,127,131,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0430_00013 99,113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0430_00014 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0430_00015 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0430_00016 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0430_00017 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0430_00018 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0430_00019 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 +0430_00020 53,54,57,62,72,82,83,89,90,91,96,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0430_00021 53,54,57,72,82,89,90,91,98,109,113,123,125,126,127,131,132,137,139,140,143,144,145,146,147,150,152,153,154,155,157,159,162,163,164,165 +0430_00022 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +0430_00023 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0430_00024 53,54,72,89,109,113,114,115,123,126,127,131,132,139,140,143,144,146,147,150,152,153,154,155,157,159,160,162,163,164,165 +0430_00025 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0430_00026 53,89,113,123,127,131,139,143,144,146,150,152,154,157,159,162,163,164,165 +0430_00027 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 +0430_00028 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 +0430_00029 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 +0430_00030 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 +0430_00031 53,57,62,89,91,98,105,113,125,127,131,132,137,139,140,143,144,145,146,152,154,157,159,162,163,164,165 +0430_00032 53,57,62,89,98,105,113,125,127,131,137,139,140,143,145,146,152,154,157,159,162,163,164,165 +0430_00033 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0430_00034 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 +0430_00035 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 diff --git a/processed_data/0430/0430_fingerprints_maccs_isomeric_success.tsv b/processed_data/0430/0430_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..9aa237ffc --- /dev/null +++ b/processed_data/0430/0430_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,36 @@ +id bits.on +0430_00001 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0430_00002 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0430_00003 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 +0430_00004 104,113,123,127,131,132,139,143,146,152,154,155,157,159,162,163,164,165 +0430_00005 54,72,90,91,104,113,123,127,131,132,139,140,143,144,146,147,150,152,154,155,157,159,162,163,164,165 +0430_00006 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 +0430_00007 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 +0430_00008 53,54,57,62,72,89,90,98,104,105,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0430_00009 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0430_00010 72,90,93,104,113,123,126,127,131,132,139,140,143,144,146,147,150,152,154,155,157,159,160,162,163,164,165 +0430_00011 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 +0430_00012 72,89,93,99,113,123,126,127,131,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0430_00013 99,113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0430_00014 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0430_00015 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0430_00016 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0430_00017 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0430_00018 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0430_00019 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 +0430_00020 53,54,57,62,72,82,83,89,90,91,96,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0430_00021 53,54,57,72,82,89,90,91,98,109,113,123,125,126,127,131,132,137,139,140,143,144,145,146,147,150,152,153,154,155,157,159,162,163,164,165 +0430_00022 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +0430_00023 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0430_00024 53,54,72,89,109,113,114,115,123,126,127,131,132,139,140,143,144,146,147,150,152,153,154,155,157,159,160,162,163,164,165 +0430_00025 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0430_00026 53,89,113,123,127,131,139,143,144,146,150,152,154,157,159,162,163,164,165 +0430_00027 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 +0430_00028 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 +0430_00029 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 +0430_00030 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 +0430_00031 53,57,62,89,91,98,105,113,125,127,131,132,137,139,140,143,144,145,146,152,154,157,159,162,163,164,165 +0430_00032 53,57,62,89,98,105,113,125,127,131,137,139,140,143,145,146,152,154,157,159,162,163,164,165 +0430_00033 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0430_00034 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 +0430_00035 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 diff --git a/processed_data/0430/0430_fingerprints_pubchem_canonical_success.tsv b/processed_data/0430/0430_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..061a42086 --- /dev/null +++ b/processed_data/0430/0430_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,36 @@ +id bits.on +0430_00001 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 +0430_00002 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 +0430_00003 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 +0430_00004 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0430_00005 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,545,549,553,557,565,568,571,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,693,697,699,700,705,709,710,711,715,736,762,778,799,825 +0430_00006 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 +0430_00007 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 +0430_00008 10,11,12,13,19,20,21,22,179,180,185,186,187,192,193,194,200,201,207,256,258,260,262,284,285,287,309,333,334,336,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,736,741,757,762,778,798,799,804,820,825 +0430_00009 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 +0430_00010 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,685,689,690,693,697,699,700,705,709,710,711,715,736,762,778,799,825 +0430_00011 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 +0430_00012 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0430_00013 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,549,553,554,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,689,690,709,710,711,715,778 +0430_00014 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0430_00015 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 +0430_00016 10,11,12,13,19,20,21,22,179,180,182,185,186,187,189,193,200,207,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0430_00017 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0430_00018 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0430_00019 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0430_00020 10,11,12,13,19,20,21,22,144,147,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0430_00021 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0430_00022 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0430_00023 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0430_00024 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,632,635,638,640,641,642,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0430_00025 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0430_00026 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 +0430_00027 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0430_00028 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 +0430_00029 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 +0430_00030 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 +0430_00031 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0430_00032 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0430_00033 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0430_00034 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 +0430_00035 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 diff --git a/processed_data/0430/0430_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0430/0430_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..061a42086 --- /dev/null +++ b/processed_data/0430/0430_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,36 @@ +id bits.on +0430_00001 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 +0430_00002 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 +0430_00003 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 +0430_00004 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0430_00005 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,545,549,553,557,565,568,571,574,575,579,580,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,678,679,680,681,685,689,690,693,697,699,700,705,709,710,711,715,736,762,778,799,825 +0430_00006 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 +0430_00007 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 +0430_00008 10,11,12,13,19,20,21,22,179,180,185,186,187,192,193,194,200,201,207,256,258,260,262,284,285,287,309,333,334,336,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,736,741,757,762,778,798,799,804,820,825 +0430_00009 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 +0430_00010 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,545,549,553,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,685,689,690,693,697,699,700,705,709,710,711,715,736,762,778,799,825 +0430_00011 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 +0430_00012 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0430_00013 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,549,553,554,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,689,690,709,710,711,715,778 +0430_00014 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0430_00015 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 +0430_00016 10,11,12,13,19,20,21,22,179,180,182,185,186,187,189,193,200,207,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0430_00017 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0430_00018 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0430_00019 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0430_00020 10,11,12,13,19,20,21,22,144,147,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0430_00021 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0430_00022 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0430_00023 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0430_00024 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,632,635,638,640,641,642,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0430_00025 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0430_00026 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 +0430_00027 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0430_00028 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 +0430_00029 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 +0430_00030 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 +0430_00031 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0430_00032 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0430_00033 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0430_00034 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 +0430_00035 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 diff --git a/processed_data/0430/0430_gradient.tsv b/processed_data/0430/0430_gradient.tsv new file mode 100644 index 000000000..8f63326ca --- /dev/null +++ b/processed_data/0430/0430_gradient.tsv @@ -0,0 +1,6 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.5 100 0 +9.91 0.5 74 26 +18.51 0.5 35 65 +18.76 0.5 0 100 +20.76 0.5 0 100 diff --git a/processed_data/0430/0430_info.tsv b/processed_data/0430/0430_info.tsv new file mode 100644 index 000000000..a8f1987be --- /dev/null +++ b/processed_data/0430/0430_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0430 10.1016/j.foodchem.2012.08.062 Submitted by Fangyuan Sun D. De Paepe, K. Servaes, B. Noten, L. Diels , M. De Loose , B. Van Droogenbroeck, S. Voorspoels ROASMI_5 diff --git a/processed_data/0430/0430_metadata.tsv b/processed_data/0430/0430_metadata.tsv new file mode 100644 index 000000000..b252d86f0 --- /dev/null +++ b/processed_data/0430/0430_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 +0430 Waters ACQUITY UPLC BEH Shield RP18 L1 150 3 1.7 40 0.5 1.35 100 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 0 100 0 0 0 0 100 0 0 diff --git a/processed_data/0430/0430_report_canonical.pdf b/processed_data/0430/0430_report_canonical.pdf new file mode 100644 index 000000000..d00efaff4 Binary files /dev/null and b/processed_data/0430/0430_report_canonical.pdf differ diff --git a/processed_data/0430/0430_report_isomeric.pdf b/processed_data/0430/0430_report_isomeric.pdf new file mode 100644 index 000000000..f5dd71277 Binary files /dev/null and b/processed_data/0430/0430_report_isomeric.pdf differ diff --git a/processed_data/0430/0430_rtdata_canonical_success.tsv b/processed_data/0430/0430_rtdata_canonical_success.tsv new file mode 100644 index 000000000..cd10b0b91 --- /dev/null +++ b/processed_data/0430/0430_rtdata_canonical_success.tsv @@ -0,0 +1,36 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0430_00001 C7H6O5 4.79 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) +0430_00002 C7H6O4 7.05 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) +0430_00003 C16H18O9 8.3 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) +0430_00004 C8H8O3 8.61 C1=CC(=CC=C1CC(=O)O)O InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) XQXPVVBIMDBYFF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0430_00005 C9H10O4 8.65 C1=CC(=C(C=C1CCC(=O)O)O)O InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) DZAUWHJDUNRCTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0430_00006 C15H14O6 9.33 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) +0430_00007 C15H14O6 10.16 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) +0430_00008 C30H26O12 10.2 C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 XFZJEEAOWLFHDH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Biflavonoids and polyflavonoids (CHEMONTID:0001586) NA (NA) NA (NA) +0430_00009 C9H8O4 10.34 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) +0430_00010 C10H12O4 11.28 COC1=C(C=CC(=C1)CCC(=O)O)O InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) BOLQJTPHPSDZHR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0430_00011 C27H30O16 12.58 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) +0430_00012 C11H12O5 12.66 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) PCMORTLOPMLEFB-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) +0430_00013 C9H8O3 12.67 C1=CC(=CC=C1C=CC(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12) NGSWKAQJJWESNS-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) +0430_00014 C21H20O11 12.72 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 PEFNSGRTCBGNAN-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) +0430_00015 C10H10O4 12.85 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) +0430_00016 C27H32O14 13 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3 DFPMSGMNTNDNHN-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) +0430_00017 C21H20O12 13.01 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 OVSQVDMCBVZWGM-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) +0430_00018 C21H20O12 13.07 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 OVSQVDMCBVZWGM-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) +0430_00019 C15H12O7 13.27 C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H12O7/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/h1-5,14-19,21H CXQWRCVTCMQVQX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) Flavanonols (CHEMONTID:0001362) +0430_00020 C20H18O11 13.68 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O)O InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2 BDCDNTVZSILEOY-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) +0430_00021 C21H24O10 13.68 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2 IOUVKUPGCMBWBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0430_00022 C21H20O10 13.69 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2 KMOUJOKENFFTPU-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) +0430_00023 C21H20O11 13.75 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2 JPUKWEQWGBDDQB-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) +0430_00024 C10H12O5 13.76 CCCOC(=O)C1=CC(=C(C(=C1)O)O)O InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3 ZTHYODDOHIVTJV-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) +0430_00025 C21H20O11 13.97 CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3 OXGUCUVFOIWWQJ-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) +0430_00026 C7H6O3 14.48 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) +0430_00027 C15H12O6 14.79 C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H PADQINQHPQKXNL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) Flavanonols (CHEMONTID:0001362) +0430_00028 C15H10O6 16.57 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) +0430_00029 C15H10O7 16.73 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) +0430_00030 C15H14O5 17 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) +0430_00031 C15H12O5 17.12 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 FTVWIRXFELQLPI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) NA (NA) +0430_00032 C15H10O5 18.02 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H KZNIFHPLKGYRTM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) NA (NA) NA (NA) +0430_00033 C16H12O7 18.15 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 IZQSVPBOUDKVDZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0430_00034 C15H10O6 18.36 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) +0430_00035 C15H10O5 20.26 C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H VCCRNZQBSJXYJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) diff --git a/processed_data/0430/0430_rtdata_isomeric_success.tsv b/processed_data/0430/0430_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..fe8676889 --- /dev/null +++ b/processed_data/0430/0430_rtdata_isomeric_success.tsv @@ -0,0 +1,36 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0430_00001 C7H6O5 4.79 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) +0430_00002 C7H6O4 7.05 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) +0430_00003 C16H18O9 8.3 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) +0430_00004 C8H8O3 8.61 C1=CC(=CC=C1CC(=O)O)O InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) XQXPVVBIMDBYFF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0430_00005 C9H10O4 8.65 C1=CC(=C(C=C1CCC(=O)O)O)O InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) DZAUWHJDUNRCTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0430_00006 C15H14O6 9.33 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+/m0/s1 PFTAWBLQPZVEMU-DZGCQCFKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0430_00007 C15H14O6 10.16 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) +0430_00008 C30H26O12 10.2 C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1 XFZJEEAOWLFHDH-NFJBMHMQSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Biflavonoids and polyflavonoids (CHEMONTID:0001586) NA (NA) NA (NA) +0430_00009 C9H8O4 10.34 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) +0430_00010 C10H12O4 11.28 COC1=C(C=CC(=C1)CCC(=O)O)O InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) BOLQJTPHPSDZHR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Phenylpropanoic acids (CHEMONTID:0002551) NA (NA) NA (NA) NA (NA) +0430_00011 C27H30O16 12.58 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) +0430_00012 C11H12O5 12.66 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ PCMORTLOPMLEFB-ONEGZZNKSA-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) +0430_00013 C9H8O3 12.67 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ NGSWKAQJJWESNS-ZZXKWVIFSA-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) +0430_00014 C21H20O11 12.72 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 PEFNSGRTCBGNAN-QNDFHXLGSA-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) +0430_00015 C10H10O4 12.85 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) +0430_00016 C27H32O14 13 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 DFPMSGMNTNDNHN-ZPHOTFPESA-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) +0430_00017 C21H20O12 13.01 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 OVSQVDMCBVZWGM-DTGCRPNFSA-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) +0430_00018 C21H20O12 13.07 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 OVSQVDMCBVZWGM-QSOFNFLRSA-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) +0430_00019 C15H12O7 13.27 C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H12O7/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/h1-5,14-19,21H/t14-,15+/m0/s1 CXQWRCVTCMQVQX-LSDHHAIUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) Flavanonols (CHEMONTID:0001362) +0430_00020 C20H18O11 13.68 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m0/s1 BDCDNTVZSILEOY-UXYNSRGZSA-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) +0430_00021 C21H24O10 13.68 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 IOUVKUPGCMBWBT-QNDFHXLGSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0430_00022 C21H20O10 13.69 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 KMOUJOKENFFTPU-QNDFHXLGSA-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) +0430_00023 C21H20O11 13.75 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 JPUKWEQWGBDDQB-QSOFNFLRSA-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) +0430_00024 C10H12O5 13.76 CCCOC(=O)C1=CC(=C(C(=C1)O)O)O InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3 ZTHYODDOHIVTJV-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) +0430_00025 C21H20O11 13.97 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 OXGUCUVFOIWWQJ-HQBVPOQASA-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) +0430_00026 C7H6O3 14.48 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) +0430_00027 C15H12O6 14.79 C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 PADQINQHPQKXNL-LSDHHAIUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) Flavanonols (CHEMONTID:0001362) +0430_00028 C15H10O6 16.57 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) +0430_00029 C15H10O7 16.73 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) +0430_00030 C15H14O5 17 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) +0430_00031 C15H12O5 17.12 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 FTVWIRXFELQLPI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) NA (NA) +0430_00032 C15H10O5 18.02 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H KZNIFHPLKGYRTM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) NA (NA) NA (NA) +0430_00033 C16H12O7 18.15 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 IZQSVPBOUDKVDZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0430_00034 C15H10O6 18.36 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) +0430_00035 C15H10O5 20.26 C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H VCCRNZQBSJXYJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) diff --git a/processed_data/0430/0430_validation_qspr_outliers.tsv b/processed_data/0430/0430_validation_qspr_outliers.tsv new file mode 100644 index 000000000..65f7b5314 --- /dev/null +++ b/processed_data/0430/0430_validation_qspr_outliers.tsv @@ -0,0 +1,5 @@ +id error +0430_00001 3.553136731263364 +0430_00003 3.898153419672724 +0430_00008 4.37227265658025 +0430_00026 4.333519572563402 diff --git a/processed_data/studies.tsv b/processed_data/studies.tsv index 641a12d06..ff79a9784 100644 --- a/processed_data/studies.tsv +++ b/processed_data/studies.tsv @@ -426,3 +426,4 @@ id name url pmid source method.type comment missing information authors mail 0427 ROASMI_50 10.1007/s11356-017-9929-x Submitted by Fangyuan Sun Chau, H.T.C., Kadokami, K., Ifuku, T. et al. 0428 ROASMI_62 10.3390/metabo9050085 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 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 Submitted by Fangyuan Sun D. De Paepe, K. Servaes, B. Noten, L. Diels , M. De Loose , B. Van Droogenbroeck, S. Voorspoels diff --git a/raw_data/0430/0430_gradient.tsv b/raw_data/0430/0430_gradient.tsv new file mode 100644 index 000000000..8f63326ca --- /dev/null +++ b/raw_data/0430/0430_gradient.tsv @@ -0,0 +1,6 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.5 100 0 +9.91 0.5 74 26 +18.51 0.5 35 65 +18.76 0.5 0 100 +20.76 0.5 0 100 diff --git a/raw_data/0430/0430_info.tsv b/raw_data/0430/0430_info.tsv new file mode 100644 index 000000000..a8f1987be --- /dev/null +++ b/raw_data/0430/0430_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0430 10.1016/j.foodchem.2012.08.062 Submitted by Fangyuan Sun D. De Paepe, K. Servaes, B. Noten, L. Diels , M. De Loose , B. Van Droogenbroeck, S. Voorspoels ROASMI_5 diff --git a/raw_data/0430/0430_metadata.tsv b/raw_data/0430/0430_metadata.tsv new file mode 100644 index 000000000..34c3b64cc --- /dev/null +++ b/raw_data/0430/0430_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 +0430 Waters ACQUITY UPLC BEH Shield RP18 L1 150.0 3.0 1.7 40.0 0.5 100 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 0 100.0 0.0 0 0 0.0 100.0 0 0 % % % % diff --git a/raw_data/0430/0430_metadata.yaml b/raw_data/0430/0430_metadata.yaml new file mode 100644 index 000000000..90cd2d0a3 --- /dev/null +++ b/raw_data/0430/0430_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Waters ACQUITY UPLC BEH Shield RP18 + id: 3 + temperature: 40 + flowrate: 0.5 + usp.code: L1 + length: 150 + particle.size: '1.7' +eluent: + A: + h2o: + value: 100 + unit: '%' + acn: + value: 0 + unit: '%' + formic: + value: 0.1 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + acn: + value: 100 + unit: '%' + formic: + value: 0.1 + unit: '%' +id: '0430' diff --git a/raw_data/0430/0430_rtdata.tsv b/raw_data/0430/0430_rtdata.tsv new file mode 100644 index 000000000..0217a7102 --- /dev/null +++ b/raw_data/0430/0430_rtdata.tsv @@ -0,0 +1,36 @@ +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 +0430_00001 4.79 370 C1=C(C=C(C(=C1O)O)O)C(=O)O C1=C(C=C(C(=C1O)O)O)C(=O)O +0430_00002 7.05 72 C1=CC(=C(C=C1C(=O)O)O)O C1=CC(=C(C=C1C(=O)O)O)O +0430_00003 8.3 1794427 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 +0430_00004 8.61 127 OC(=O)Cc1ccc(O)cc1 C1=CC(=CC=C1CC(=O)O)O +0430_00005 8.65 348154 OC(=O)CCc1ccc(O)c(O)c1 C1=CC(=C(C=C1CCC(=O)O)O)O +0430_00006 9.33 9064 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +0430_00007 10.16 72276 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 +0430_00008 10.2 122738 O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c5ccc(O)c(O)c5)c2O[C@@H]1c6ccc(O)c(O)c6 +0430_00009 10.34 689043 OC(=O)/C=C/c1ccc(O)c(O)c1 +0430_00010 11.28 14340 COc1cc(CCC(O)=O)ccc1O COC1=C(C=CC(=C1)CCC(=O)O)O +0430_00011 12.58 5280805 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 +0430_00012 12.66 637775 COc1cc(\C=C\C(O)=O)cc(OC)c1O +0430_00013 12.67 637542 OC(=O)/C=C/c1ccc(O)cc1 +0430_00014 12.72 5280637 OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O +0430_00015 12.85 445858 COC1=C(C=CC(=C1)/C=C/C(=O)O)O +0430_00016 13.0 442428 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O +0430_00017 13.01 5281643 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O +0430_00018 13.07 5280804 OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O +0430_00019 13.27 439533 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3 +0430_00020 13.68 5490064 OC[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H]1O +0430_00021 13.68 6072 OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O +0430_00022 13.69 5280704 OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O +0430_00023 13.75 5282102 OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O +0430_00024 13.76 4947 CCCOC(=O)c1cc(O)c(O)c(O)c1 CCCOC(=O)C1=CC(=C(C(=C1)O)O)O +0430_00025 13.97 5280459 C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O +0430_00026 14.48 338 OC(=O)c1ccccc1O C1=CC=C(C(=C1)C(=O)O)O +0430_00027 14.79 122850 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3 +0430_00028 16.57 5280445 Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3 +0430_00029 16.73 5280343 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +0430_00030 17.0 4788 Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O +0430_00031 17.12 932 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O +0430_00032 18.02 5280443 Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O +0430_00033 18.15 5281654 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +0430_00034 18.36 5280863 Oc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +0430_00035 20.26 5281616 Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccccc3)O C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O diff --git a/raw_data/0430/0430_rtdata.tsv.old b/raw_data/0430/0430_rtdata.tsv.old new file mode 100644 index 000000000..564293d59 --- /dev/null +++ b/raw_data/0430/0430_rtdata.tsv.old @@ -0,0 +1,36 @@ +rt comment id pubchem.cid pubchem.smiles.isomeric +4.79 draft_23062_00001 370 C1=C(C=C(C(=C1O)O)O)C(=O)O +7.05 draft_23062_00002 72 C1=CC(=C(C=C1C(=O)O)O)O +8.3 draft_23062_00003 1794427 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 +8.61 draft_23062_00004 127 OC(=O)Cc1ccc(O)cc1 +8.65 draft_23062_00005 348154 OC(=O)CCc1ccc(O)c(O)c1 +9.33 draft_23062_00006 9064 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +10.16 draft_23062_00007 72276 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 +10.2 draft_23062_00008 122738 O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c5ccc(O)c(O)c5)c2O[C@@H]1c6ccc(O)c(O)c6 +10.34 draft_23062_00009 689043 OC(=O)/C=C/c1ccc(O)c(O)c1 +11.28 draft_23062_00010 14340 COc1cc(CCC(O)=O)ccc1O +12.58 draft_23062_00011 5280805 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 +12.66 draft_23062_00012 637775 COc1cc(\C=C\C(O)=O)cc(OC)c1O +12.67 draft_23062_00013 637542 OC(=O)/C=C/c1ccc(O)cc1 +12.72 draft_23062_00014 5280637 OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O +12.85 draft_23062_00015 445858 COC1=C(C=CC(=C1)/C=C/C(=O)O)O +13 draft_23062_00016 442428 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O +13.01 draft_23062_00017 5281643 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O +13.07 draft_23062_00018 5280804 OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O +13.27 draft_23062_00019 439533 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3 +13.68 draft_23062_00020 5490064 OC[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H]1O +13.68 draft_23062_00021 6072 OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O +13.69 draft_23062_00022 5280704 OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O +13.75 draft_23062_00023 5282102 OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O +13.76 draft_23062_00024 4947 CCCOC(=O)c1cc(O)c(O)c(O)c1 +13.97 draft_23062_00025 5280459 C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O +14.48 draft_23062_00026 338 OC(=O)c1ccccc1O +14.79 draft_23062_00027 122850 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3 +16.57 draft_23062_00028 5280445 Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3 +16.73 draft_23062_00029 5280343 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +17 draft_23062_00030 4788 Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 +17.12 draft_23062_00031 932 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 +18.02 draft_23062_00032 5280443 Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2 +18.15 draft_23062_00033 5281654 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +18.36 draft_23062_00034 5280863 Oc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 +20.26 draft_23062_00035 5281616 Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccccc3)O diff --git a/raw_data/studies.tsv b/raw_data/studies.tsv index 641a12d06..ff79a9784 100644 --- a/raw_data/studies.tsv +++ b/raw_data/studies.tsv @@ -426,3 +426,4 @@ id name url pmid source method.type comment missing information authors mail 0427 ROASMI_50 10.1007/s11356-017-9929-x Submitted by Fangyuan Sun Chau, H.T.C., Kadokami, K., Ifuku, T. et al. 0428 ROASMI_62 10.3390/metabo9050085 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 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 Submitted by Fangyuan Sun D. De Paepe, K. Servaes, B. Noten, L. Diels , M. De Loose , B. Van Droogenbroeck, S. Voorspoels