diff --git a/processed_data/0407/0407_descriptors_canonical_success.tsv b/processed_data/0407/0407_descriptors_canonical_success.tsv new file mode 100644 index 000000000..8fbc96567 --- /dev/null +++ b/processed_data/0407/0407_descriptors_canonical_success.tsv @@ -0,0 +1,71 @@ +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 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b/processed_data/0407/0407_descriptors_isomeric_success.tsv new file mode 100644 index 000000000..8fbc96567 --- /dev/null +++ b/processed_data/0407/0407_descriptors_isomeric_success.tsv @@ -0,0 +1,71 @@ +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 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b/processed_data/0407/0407_fingerprints_ecfp6_canonical_success.tsv new file mode 100644 index 000000000..500ae39a7 --- /dev/null +++ b/processed_data/0407/0407_fingerprints_ecfp6_canonical_success.tsv @@ -0,0 +1,71 @@ +id bits.on +0407_00001 20,93,94,107,118,141,153,207,231,250,259,261,341,441,481,490,508,626,635,642,657,659,679,698,704,727,756,778,833,915 +0407_00002 15,20,32,79,89,94,139,233,237,474,508,590,614,626,662,677,727,772 +0407_00003 20,94,107,141,199,207,241,406,481,508,544,626,727,750,802,948 +0407_00004 14,20,94,107,118,128,141,145,153,157,186,207,226,231,250,257,270,284,285,366,387,403,427,480,481,508,516,530,566,626,627,635,673,690,692,727,739,757,871,917,927,984,997,1006 +0407_00005 98,134,188,206,223,240,245,249,317,405,422,479,506,508,517,532,580,582,654,662,727,778,787,884,950,968,981,984,1012 +0407_00006 20,52,72,94,107,118,134,141,153,182,207,270,281,424,481,508,550,558,620,626,635,640,676,697,727,733,819,947,968,970,989 +0407_00007 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4,17,20,72,73,83,89,126,134,139,142,153,170,220,231,239,265,277,311,326,327,328,330,335,336,342,346,347,353,358,369,387,400,435,438,440,461,473,512,515,521,529,549,553,562,597,616,622,626,629,640,656,660,661,676,677,682,705,707,719,724,752,778,787,790,791,856,877,905,936,947,948,961,968,970,974,983 +0407_00029 20,23,134,151,153,211,219,298,328,347,353,396,442,505,508,515,544,592,626,640,648,663,727,736,752,878,897,948,968,994,1011 +0407_00030 15,17,20,23,25,35,40,73,89,112,120,129,134,151,182,211,212,226,317,328,335,337,347,353,369,381,396,415,444,461,476,503,508,511,515,534,540,550,552,576,592,602,606,626,640,648,664,676,727,750,752,753,759,762,783,831,833,836,837,894,897,928,947,968,998,1011,1019,1022 +0407_00031 4,17,43,72,73,83,89,126,134,139,142,153,170,201,220,226,237,239,265,277,311,326,327,330,335,336,342,346,347,353,369,400,435,438,440,461,473,512,515,521,549,550,553,562,597,616,622,626,640,660,662,665,666,676,677,682,705,707,719,724,778,787,790,791,858,861,905,936,947,948,961,968,974,979,983 +0407_00032 105,119,131,134,153,166,184,207,211,220,221,240,245,253,262,310,326,367,390,394,399,400,403,405,411,423,467,489,495,506,508,515,524,525,532,538,576,582,585,596,607,615,616,626,647,658,662,668,697,704,710,746,841,874,892,919,928,934,948,968,1006,1018,1024 +0407_00033 4,17,20,72,73,83,89,126,133,134,139,142,153,170,220,223,239,265,277,284,311,326,327,328,330,335,336,342,346,347,353,369,400,435,438,440,461,473,512,515,521,549,553,562,597,616,622,626,640,656,660,661,676,677,682,705,707,719,724,769,778,787,790,791,856,905,936,947,948,961,968,974,983 +0407_00034 15,17,20,23,25,35,40,73,89,112,120,134,151,182,211,212,317,328,335,337,347,353,387,396,397,415,444,461,508,511,515,534,540,552,576,592,606,626,640,648,664,676,681,727,750,752,759,762,783,831,833,836,841,850,894,897,928,947,968,1011,1019 +0407_00035 20,35,64,94,96,107,134,153,155,196,205,207,272,372,383,389,390,407,479,487,503,508,531,550,582,603,626,654,662,714,727,762,778,786,797,812,893,896,968,985,989 +0407_00036 17,26,72,73,89,122,134,153,160,170,212,220,260,295,299,304,311,326,327,330,346,347,369,405,435,461,473,486,515,550,562,597,602,620,626,628,640,660,676,712,719,724,733,741,763,787,791,792,804,813,825,850,870,882,907,936,947,968,974,1005 +0407_00037 8,15,16,17,20,21,89,94,134,170,195,220,245,263,328,330,335,347,350,353,363,419,425,435,438,461,473,500,508,515,529,538,562,592,619,626,635,640,648,661,676,677,683,713,719,724,727,748,750,752,753,759,790,794,798,807,827,872,918,935,936,947,968,970,974,995,996,1006 +0407_00038 1,17,20,39,72,83,89,126,134,139,142,153,170,220,231,239,265,277,328,335,336,342,347,353,369,399,400,435,438,440,461,473,476,508,512,515,521,544,552,553,555,562,592,616,622,626,640,648,656,660,661,676,677,682,683,705,719,724,727,750,752,762,785,787,790,791,794,886,905,936,947,948,951,961,968,970,974,983,989 +0407_00039 15,16,17,21,73,89,118,134,153,170,195,220,245,263,311,326,327,328,330,335,346,347,350,353,369,419,435,438,461,473,500,508,515,529,538,562,592,597,619,626,640,648,660,661,676,683,719,724,748,750,752,753,759,787,791,794,798,807,827,872,918,935,936,947,968,970,974,996,1006 +0407_00040 4,5,10,21,73,79,89,90,118,119,125,133,134,153,170,178,186,195,204,220,222,223,263,267,284,311,326,327,328,329,330,335,346,347,369,435,452,461,473,485,513,515,529,549,561,562,567,597,626,640,642,651,660,680,681,705,707,717,719,724,728,733,748,778,787,791,798,807,817,842,856,903,907,914,936,948,968,974,981,984,996,1005,1008 +0407_00041 1,17,20,39,43,72,83,89,126,134,139,142,153,170,220,226,237,239,265,277,335,336,342,347,353,361,369,381,399,400,435,438,440,461,473,476,507,508,512,515,521,544,550,552,553,555,562,616,622,626,640,660,665,676,677,682,683,705,719,724,727,750,762,775,785,787,790,791,886,905,936,947,948,951,961,968,970,974,983,989 +0407_00042 1,4,17,20,39,72,83,89,126,134,139,142,153,170,220,231,239,265,277,328,335,336,342,347,353,358,369,387,399,400,435,438,440,461,473,508,512,515,521,529,544,549,552,553,555,562,616,622,626,629,640,656,660,661,676,677,682,683,705,707,719,724,727,750,752,762,778,785,787,790,791,856,877,886,905,936,947,948,951,961,968,970,974,983,989 +0407_00043 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 +0407_00044 4,21,26,63,73,76,89,94,101,105,118,119,133,134,153,170,178,179,186,194,195,220,223,241,245,267,270,284,311,326,327,328,330,335,346,347,369,435,461,473,491,508,513,515,517,549,562,597,626,640,660,679,681,705,707,719,724,748,749,778,787,791,798,807,817,823,828,850,852,856,900,934,936,946,948,959,968,974,981,984,996 +0407_00045 8,15,17,20,57,73,80,89,94,107,129,134,170,192,220,226,245,321,334,347,353,355,363,425,435,461,473,486,493,508,515,529,534,550,562,568,573,596,601,602,604,626,635,640,661,670,676,677,683,705,713,719,720,724,727,735,750,759,783,790,831,837,849,858,872,905,936,947,950,968,974,995,998,1006 +0407_00046 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 +0407_00047 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 +0407_00048 1,4,17,20,39,43,72,83,89,126,134,139,142,153,170,201,220,226,237,239,265,277,335,336,342,347,353,369,399,400,435,438,440,461,473,508,512,515,521,544,549,550,552,553,555,562,616,622,626,640,660,662,665,666,676,677,682,683,705,707,719,724,727,750,762,778,785,787,790,791,858,861,886,905,936,947,948,951,961,968,974,979,983,989 +0407_00049 1,4,17,20,39,72,83,89,126,133,134,139,142,153,170,220,223,239,265,277,284,328,335,336,342,347,353,369,399,400,435,438,440,461,473,508,512,515,521,544,549,552,553,555,562,616,622,626,640,656,660,661,676,677,682,683,705,707,719,724,727,750,762,769,778,785,787,790,791,856,886,905,936,947,948,951,961,968,974,983,989 +0407_00050 17,26,72,73,89,122,134,153,160,170,212,220,260,295,299,304,311,326,327,330,346,347,369,405,435,461,473,486,515,550,562,597,602,620,626,628,640,660,676,712,719,724,733,741,763,787,791,792,804,813,825,850,870,882,907,936,947,968,974,1005 +0407_00051 4,15,16,17,21,73,89,118,134,153,170,195,220,245,263,311,326,327,328,330,335,346,347,350,353,358,369,387,418,419,435,438,461,473,500,508,515,529,538,549,562,597,626,629,640,648,660,661,676,683,705,707,719,724,748,750,752,753,759,778,787,791,798,807,827,856,872,877,918,935,936,947,948,968,970,974,984,996,1006 +0407_00052 42,134,163,173,177,188,245,328,353,361,461,505,508,515,563,575,577,626,638,640,651,654,656,683,747,748,752,769,774,858,968 +0407_00053 7,17,20,27,39,72,83,89,126,134,139,141,142,153,170,220,231,239,261,265,277,293,304,328,335,336,342,347,353,369,399,400,435,438,440,461,473,476,479,508,512,515,521,544,550,551,553,555,562,592,616,620,622,626,640,648,656,660,661,676,677,682,683,705,712,717,719,724,726,727,733,737,741,752,763,785,787,790,791,794,825,850,855,857,905,936,947,951,961,968,970,974,983 +0407_00054 15,16,17,26,93,134,245,263,326,328,335,353,379,438,461,500,508,515,529,592,602,626,640,648,661,676,683,722,748,750,752,759,794,797,798,807,827,835,918,922,935,947,968,970,1006,1007 +0407_00055 8,15,16,17,20,21,89,94,134,170,195,219,220,245,330,335,347,350,353,363,395,419,425,435,438,461,473,499,500,508,515,529,550,562,620,626,635,640,648,661,676,677,683,713,719,724,727,733,748,750,753,759,780,790,798,827,872,918,935,936,947,968,974,995,996,1006 +0407_00056 4,7,17,20,27,39,72,83,89,126,134,139,141,142,153,170,220,231,239,261,265,277,293,304,328,335,336,342,347,353,358,369,387,399,400,435,438,440,461,473,479,508,512,515,521,529,544,549,550,551,553,555,562,616,620,622,626,629,640,656,660,661,676,677,682,683,705,707,712,717,719,724,726,727,733,737,741,752,763,778,785,787,790,791,825,850,855,856,857,877,905,936,947,948,951,961,968,970,974,983 +0407_00057 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 +0407_00058 20,32,39,72,75,76,89,128,134,136,141,153,162,168,170,173,183,186,189,195,220,223,226,232,245,246,247,261,269,270,285,304,335,345,347,353,361,364,369,381,399,435,443,461,473,476,497,508,513,515,544,547,550,551,555,562,589,594,612,620,626,640,643,647,660,676,683,696,712,719,724,733,741,742,748,753,763,785,787,791,798,810,811,817,825,850,876,882,919,934,936,947,951,968,970,974,985,1020 +0407_00059 4,15,16,17,21,73,89,118,134,153,170,195,201,220,226,245,269,272,311,326,327,330,335,346,347,350,353,369,385,419,435,438,461,473,500,508,515,529,549,550,562,591,597,626,640,648,660,661,662,666,676,683,705,707,719,724,748,750,753,759,778,787,791,798,811,827,858,872,918,935,936,947,948,968,974,979,996,1006 +0407_00060 4,7,17,20,27,39,72,83,89,126,133,134,139,141,142,153,170,220,223,239,261,265,277,284,293,304,328,335,336,342,347,353,369,399,400,435,438,440,461,473,479,508,512,515,521,544,549,550,551,553,555,562,616,620,622,626,640,656,660,661,676,677,682,683,705,707,712,717,719,724,726,727,733,737,741,763,769,778,785,787,790,791,825,850,855,856,857,905,936,947,948,951,961,968,974,983 +0407_00061 4,15,16,17,21,73,89,118,133,134,153,170,178,195,220,223,245,284,311,326,327,328,330,335,346,347,350,353,369,419,435,438,461,473,500,508,515,529,538,549,562,597,626,640,648,660,661,676,683,705,707,719,724,748,750,753,759,778,787,791,798,807,827,856,872,918,935,936,947,948,968,974,984,996,1006 +0407_00062 4,7,17,20,27,39,43,72,83,89,126,134,139,141,142,153,170,201,220,226,237,239,261,265,277,293,304,335,336,342,347,353,369,399,400,435,438,440,461,473,479,508,512,515,521,544,549,550,551,553,555,562,616,620,622,626,640,660,662,665,666,676,677,682,683,705,707,712,717,719,724,726,727,733,737,741,763,778,785,787,790,791,825,850,855,857,858,861,905,936,947,948,951,961,968,974,979,983 +0407_00063 17,26,72,122,134,160,212,226,304,405,515,550,620,626,640,676,698,712,733,741,763,787,825,850,907,946,947,968 +0407_00064 15,20,26,50,56,92,94,134,148,183,220,227,237,245,264,267,315,375,462,469,486,499,502,508,513,551,626,665,704,708,722,727,762,772,850,855,865,904,926,934,946,948,968,973,983 +0407_00065 7,20,21,134,141,147,148,153,226,293,304,347,353,369,371,381,430,476,489,505,508,515,526,544,550,551,598,626,640,663,712,717,727,735,737,825,850,872,948,968,994 +0407_00066 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 +0407_00067 4,15,16,17,26,93,134,245,263,283,326,328,335,347,353,358,379,387,438,461,500,508,515,529,549,602,626,629,640,661,676,683,705,707,748,750,752,759,778,797,798,807,827,835,856,877,918,922,935,947,948,968,970,984,1006,1007 +0407_00068 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 +0407_00069 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 +0407_00070 4,11,15,16,17,26,93,133,134,223,245,284,326,328,335,347,353,379,438,461,500,508,515,529,549,602,626,640,661,676,683,705,707,748,750,759,778,797,798,807,827,835,856,918,922,935,947,948,968,984,1006,1007 diff --git a/processed_data/0407/0407_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0407/0407_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..f331f885c --- /dev/null +++ b/processed_data/0407/0407_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,71 @@ +id bits.on +0407_00001 20,93,94,107,118,141,153,207,231,250,259,261,341,441,481,490,508,626,635,642,657,659,679,698,704,727,756,778,833,915 +0407_00002 15,20,32,79,89,94,139,233,237,474,508,590,614,626,662,677,727,772 +0407_00003 20,94,107,141,199,207,241,406,481,508,544,626,727,750,802,948 +0407_00004 20,56,94,105,107,128,129,141,153,186,207,217,231,257,270,357,365,366,387,480,481,508,516,530,583,626,674,692,706,727,739,757,776,789,812,829,834,871,917,927,947,952,1006 +0407_00005 98,134,188,206,223,240,245,249,317,405,422,479,506,508,517,532,580,582,654,662,727,778,787,884,950,968,981,984,1012 +0407_00006 20,52,72,94,107,118,134,141,153,182,207,270,281,424,481,508,550,558,620,626,635,640,676,697,727,733,819,947,968,970,989 +0407_00007 20,39,49,94,107,118,141,153,207,297,481,508,527,626,635,727,802,852,948,949 +0407_00008 20,52,62,72,94,96,107,118,134,141,145,153,182,207,230,270,421,424,481,487,508,550,558,588,626,635,727,864,968,989 +0407_00009 3,15,17,40,73,89,134,182,214,231,288,328,337,353,371,387,394,413,415,444,461,511,515,534,540,552,564,569,588,592,606,626,640,648,676,750,752,759,888,904,936,941,947,968,1019 +0407_00010 20,94,134,169,211,328,353,396,456,458,508,515,592,626,640,648,660,727,752,897,930,968 +0407_00011 20,94,144,145,153,198,207,270,313,326,353,360,390,434,480,493,503,508,516,529,530,535,541,554,626,669,681,727,752,766,857,886,917,948,977 +0407_00012 11,20,21,94,107,134,139,141,147,148,207,226,262,304,327,329,341,347,353,369,371,373,381,390,430,476,497,508,515,550,551,598,626,640,712,717,727,735,737,790,825,832,850,869,968,976,978 +0407_00013 5,15,17,24,40,42,54,73,86,89,106,110,129,134,168,182,226,228,231,263,353,369,371,381,394,413,444,461,476,494,503,507,515,519,534,540,544,550,552,570,580,586,588,594,623,626,640,676,701,715,719,728,732,750,759,787,823,828,841,888,894,904,905,936,941,947,951,968,980,1004,1005,1015 +0407_00014 20,52,64,94,96,107,118,134,141,153,182,207,272,372,383,389,407,479,481,487,503,508,550,603,626,635,654,662,714,727,762,778,786,797,812,849,893,896,921,951,968,989 +0407_00015 5,11,15,17,24,26,38,39,40,42,54,73,89,108,129,134,135,158,162,167,168,226,228,240,267,314,324,353,357,365,368,369,375,381,417,432,444,461,465,475,476,503,515,519,530,534,540,550,552,594,626,640,644,667,676,701,717,719,728,750,759,779,810,839,852,888,895,919,928,936,941,947,951,952,963,968,980,995,1015 +0407_00016 5,15,17,20,24,40,42,54,73,86,89,106,110,129,134,168,182,226,228,231,263,314,353,369,371,381,394,413,444,461,476,494,503,507,515,519,534,540,550,552,570,580,586,588,594,623,626,640,642,643,676,701,715,719,728,732,750,759,787,823,841,888,894,904,936,941,947,951,968,980,1004,1005,1015 +0407_00017 11,20,43,72,94,100,107,118,134,139,141,207,215,261,304,347,382,390,497,508,550,551,620,623,626,640,676,688,712,717,727,733,737,741,752,763,814,825,850,855,947,968,976,978 +0407_00018 5,15,17,24,39,40,42,54,73,89,106,110,129,134,168,182,226,228,231,314,353,365,369,381,444,461,465,476,503,507,515,519,534,540,544,550,552,570,580,586,594,623,626,640,667,676,701,715,717,719,728,732,750,759,787,828,841,852,888,895,905,936,941,947,951,968,980,1004,1005,1015 +0407_00019 15,17,39,40,73,89,134,182,231,252,328,337,353,367,387,415,444,461,465,511,515,534,540,552,564,592,606,626,640,648,667,676,698,719,726,728,750,752,759,888,936,941,947,968,1008,1019 +0407_00020 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 +0407_00021 11,20,43,72,94,100,107,118,134,139,141,207,215,261,304,347,382,390,497,508,550,551,620,623,626,640,676,688,712,717,727,733,737,741,752,763,814,825,850,855,947,968,976,978 +0407_00022 25,76,96,134,146,153,175,220,236,272,326,381,408,476,487,503,506,508,542,550,563,569,609,626,654,662,666,689,713,714,723,741,786,797,822,968,1008,1010 +0407_00023 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 +0407_00024 4,20,60,94,95,107,134,139,141,147,148,171,201,207,226,264,304,347,353,362,382,390,497,508,515,531,542,549,550,551,626,640,666,705,712,717,727,735,737,747,778,825,850,858,872,910,931,936,948,968,976,990,999 +0407_00025 17,72,83,85,89,93,126,134,139,142,153,168,197,200,216,220,231,239,265,277,300,311,326,328,335,336,342,347,351,353,400,438,440,442,461,476,493,515,521,533,553,557,562,592,602,616,622,626,640,648,656,661,676,677,682,689,705,719,743,752,765,794,936,947,948,968,970,974,983 +0407_00026 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 +0407_00027 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 +0407_00028 4,17,20,72,83,85,89,93,126,134,139,142,153,168,197,200,216,220,231,239,265,277,300,311,326,328,335,336,342,347,351,353,358,387,400,438,440,442,461,493,515,521,529,533,549,553,557,562,602,616,622,626,629,640,656,661,676,677,682,689,705,707,719,743,752,765,778,856,877,936,947,948,968,970,974,983 +0407_00029 20,23,134,151,153,211,219,298,328,347,353,396,442,505,508,515,544,592,626,640,648,663,727,736,752,878,897,948,968,994,1011 +0407_00030 15,17,20,23,40,51,73,86,89,129,134,151,182,206,211,212,226,227,228,231,253,322,328,337,347,353,369,381,387,396,415,444,453,461,476,503,508,511,515,534,540,550,552,564,579,592,594,626,640,648,676,727,750,752,759,761,762,870,888,894,897,920,947,951,968,1011,1019 +0407_00031 4,17,43,72,83,85,89,93,126,134,139,142,153,168,197,200,201,216,220,226,237,239,265,277,300,311,326,335,336,342,347,351,353,400,438,440,442,461,493,515,521,533,549,550,553,557,562,602,616,622,626,640,662,665,666,676,677,682,689,705,707,719,743,765,778,858,861,936,947,948,968,974,979,983 +0407_00032 15,36,105,119,131,134,153,207,211,219,220,240,245,253,262,323,324,326,367,390,394,399,400,403,405,411,423,467,489,506,508,515,522,524,532,538,576,582,585,596,607,615,616,626,647,658,662,668,691,701,710,746,771,775,841,919,934,948,968,1003,1006,1018,1024 +0407_00033 4,17,20,72,83,85,89,93,126,133,134,139,142,153,168,197,200,216,220,223,239,265,277,284,300,311,326,328,335,336,342,347,351,353,400,438,440,442,461,493,515,521,533,549,553,557,562,602,616,622,626,640,656,661,676,677,682,689,705,707,719,743,765,769,778,856,936,947,948,968,974,983 +0407_00034 15,17,20,23,40,51,73,86,89,134,151,177,182,206,211,212,227,231,322,328,337,347,353,387,396,415,444,453,461,508,511,515,534,540,552,564,579,592,602,606,626,640,648,676,727,750,752,759,761,762,888,894,897,920,941,947,968,1011,1019 +0407_00035 20,35,64,94,96,107,134,153,155,196,205,207,272,372,383,389,390,407,479,487,503,508,531,550,582,603,626,654,662,714,727,762,778,786,797,812,893,896,968,985,989 +0407_00036 17,23,26,72,85,89,93,122,134,153,160,200,212,216,220,260,300,304,311,320,326,347,351,405,442,461,486,493,515,533,550,557,562,602,620,626,640,676,686,689,712,719,733,741,743,763,787,792,804,813,825,850,870,875,907,936,947,968,974,1005 +0407_00037 7,15,16,17,20,21,30,37,89,92,94,134,149,204,220,245,247,263,314,328,330,335,347,353,416,419,438,461,493,500,508,515,523,529,533,538,562,592,619,626,640,648,661,676,677,683,719,727,745,748,750,752,759,779,794,798,799,807,827,865,872,883,918,935,936,947,968,970,974,996,1006 +0407_00038 1,17,20,72,83,89,93,126,134,139,142,153,168,177,197,200,220,231,239,263,265,277,279,300,328,335,336,342,347,351,353,400,438,440,442,461,476,493,508,511,515,517,521,533,544,553,555,557,562,592,616,622,626,640,648,656,661,662,663,676,677,682,705,719,727,752,762,765,794,886,936,947,948,968,970,974,983,989 +0407_00039 15,16,17,21,30,85,89,92,134,153,200,216,220,245,263,311,326,328,330,335,347,351,353,416,419,438,442,461,493,500,508,515,523,529,533,538,562,592,602,619,626,640,648,661,676,683,689,694,719,743,745,748,750,752,759,794,798,807,827,864,872,918,935,936,947,968,970,974,996,1006 +0407_00040 4,5,10,21,79,85,89,90,92,93,119,125,133,134,153,178,186,200,204,216,220,222,223,263,267,278,284,300,311,326,328,329,335,347,351,442,452,461,485,493,513,515,522,529,533,549,557,561,562,602,626,640,642,651,680,681,689,705,707,717,719,728,733,743,748,778,798,807,817,856,903,907,914,936,948,968,974,981,984,996,1005,1008 +0407_00041 1,17,20,43,72,83,89,93,126,134,139,142,153,168,177,197,200,220,226,237,239,263,265,277,279,300,335,336,342,347,351,353,361,369,381,400,438,440,442,461,476,493,507,508,511,515,517,521,533,544,550,553,555,557,562,616,622,626,640,662,663,665,676,677,682,705,719,727,762,765,775,886,936,947,948,968,970,974,983,989 +0407_00042 1,4,17,20,39,72,83,89,126,134,139,142,153,168,181,191,197,220,231,239,265,277,311,328,335,336,342,347,353,358,387,400,416,425,438,440,452,461,493,508,515,521,529,533,544,549,552,553,555,562,616,622,626,629,640,656,661,676,677,682,705,707,719,721,727,745,750,752,762,778,785,791,856,877,886,936,947,948,968,970,974,983,989,994 +0407_00043 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 +0407_00044 4,21,26,63,76,85,89,92,93,94,101,105,119,133,134,153,178,179,186,200,216,220,223,241,245,267,270,278,284,300,311,326,328,335,347,351,442,461,491,493,508,513,515,517,533,549,557,562,602,609,626,640,679,681,689,705,707,708,719,743,748,749,778,798,807,817,823,828,850,852,856,934,936,946,948,959,968,974,981,984,996 +0407_00045 8,15,17,20,57,73,80,89,94,107,129,134,170,192,220,226,245,321,334,347,353,355,363,425,435,461,473,486,493,508,515,529,534,550,562,568,573,596,601,602,604,626,635,640,661,670,676,677,683,705,713,719,720,724,727,735,750,759,783,790,831,837,849,858,872,905,936,947,950,968,974,995,998,1006 +0407_00046 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 +0407_00047 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 +0407_00048 1,4,17,20,43,72,83,89,93,126,134,139,142,153,168,177,197,200,201,220,226,237,239,263,265,277,279,300,335,336,342,347,351,353,400,438,440,442,461,493,508,511,515,517,521,533,544,549,550,553,555,557,562,616,622,626,640,662,663,665,666,676,677,682,705,707,719,727,762,765,778,858,861,886,936,947,948,968,974,979,983,989 +0407_00049 1,4,17,20,72,83,89,93,126,133,134,139,142,153,168,177,197,200,220,223,239,263,265,277,279,284,300,328,335,336,342,347,351,353,400,438,440,442,461,493,508,511,515,517,521,533,544,549,553,555,557,562,616,622,626,640,656,661,662,663,676,677,682,705,707,719,727,762,765,769,778,856,886,936,947,948,968,974,983,989 +0407_00050 17,23,26,72,85,89,93,122,134,153,160,200,212,216,220,260,300,304,311,320,326,347,351,405,442,461,486,493,515,533,550,557,562,602,620,626,640,676,686,689,712,719,733,741,743,763,787,792,804,813,825,850,870,875,907,936,947,968,974,1005 +0407_00051 4,15,16,17,21,85,87,89,110,134,153,171,181,220,245,263,269,311,326,328,330,335,347,351,353,358,387,400,402,410,418,419,438,442,461,477,500,508,515,529,538,549,562,626,629,640,648,661,676,683,689,705,707,709,719,743,748,750,752,759,778,798,807,827,856,867,872,875,877,918,935,936,947,948,968,970,974,984,996,1006 +0407_00052 42,134,163,173,177,188,245,328,353,361,461,505,508,515,563,575,577,626,638,640,651,654,656,683,747,748,752,769,774,858,968 +0407_00053 7,17,20,27,72,83,89,93,126,134,139,141,142,153,168,177,197,200,220,231,239,261,265,277,279,293,300,304,328,331,335,336,342,347,351,353,400,438,440,442,461,476,479,493,508,511,515,517,521,533,544,550,551,553,555,557,562,592,616,620,622,626,640,648,656,661,663,676,677,682,686,705,712,717,719,727,733,737,741,752,763,765,794,825,850,855,936,947,948,968,970,974,983 +0407_00054 15,16,17,26,93,134,245,263,326,328,335,353,379,438,461,500,508,515,529,592,602,626,640,648,661,676,683,722,748,750,752,759,794,797,798,807,827,835,918,922,935,947,968,970,1006,1007 +0407_00055 7,15,16,17,20,21,30,37,89,92,94,134,149,195,204,219,220,245,247,300,330,335,347,350,353,395,419,438,461,493,499,500,508,515,523,529,533,550,557,562,620,626,640,648,661,676,677,683,719,727,733,748,750,759,779,780,798,799,827,865,872,884,918,935,936,947,968,974,996,1006 +0407_00056 4,7,17,20,27,72,83,89,93,126,134,139,141,142,153,168,177,197,200,220,231,239,261,265,277,279,293,300,304,328,331,335,336,342,347,351,353,358,387,400,438,440,442,461,479,493,508,511,515,517,521,529,533,544,549,550,551,553,555,557,562,616,620,622,626,629,640,656,661,663,676,677,682,686,705,707,712,717,719,727,733,737,741,752,763,765,778,825,850,855,856,877,936,947,948,968,970,974,983 +0407_00057 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 +0407_00058 20,30,32,72,75,76,89,93,134,136,141,153,162,168,173,177,186,195,200,220,223,226,230,231,245,246,247,261,269,270,279,285,300,304,335,345,347,351,353,361,364,366,369,381,442,443,461,476,493,497,508,511,513,515,517,533,544,547,550,551,555,557,562,594,612,620,623,626,640,643,647,663,676,683,696,712,719,733,741,742,748,753,763,798,810,811,817,825,850,876,882,934,936,947,968,970,974,985,1007,1020 +0407_00059 4,15,16,17,21,30,85,89,92,93,134,153,200,201,216,220,226,245,269,272,278,300,311,326,330,335,347,351,353,385,419,438,442,461,493,500,508,515,523,529,533,549,550,557,562,591,602,626,640,648,661,662,666,676,683,689,705,707,719,743,748,750,759,778,798,811,827,858,872,918,935,936,947,948,968,974,979,996,1006 +0407_00060 4,7,17,20,27,72,83,85,87,89,101,124,126,133,134,139,141,142,153,220,223,239,261,265,277,284,293,294,304,328,335,336,342,347,353,386,400,411,438,440,461,479,508,515,521,544,548,549,550,551,553,555,562,616,620,622,624,626,629,640,656,661,663,676,677,682,693,704,705,707,712,717,719,727,733,737,741,763,769,778,812,825,850,855,856,891,936,947,948,968,974,983 +0407_00061 4,15,16,17,21,85,87,89,110,133,134,153,171,178,181,220,223,245,269,284,311,326,328,330,335,347,351,353,400,402,410,419,438,442,461,477,500,508,515,529,538,549,562,626,640,648,661,676,683,689,705,707,709,719,743,748,750,759,778,798,807,827,856,867,872,875,918,935,936,947,948,968,974,984,996,1006 +0407_00062 4,7,17,20,27,43,72,83,89,93,126,134,139,141,142,153,168,177,197,200,201,220,226,237,239,261,265,277,279,293,300,304,331,335,336,342,347,351,353,400,438,440,442,461,479,493,508,511,515,517,521,533,544,549,550,551,553,555,557,562,616,620,622,626,640,662,663,665,666,676,677,682,686,705,707,712,717,719,727,733,737,741,763,765,778,825,850,855,858,861,936,947,948,968,974,979,983 +0407_00063 17,26,72,122,134,160,212,226,304,405,515,550,620,626,640,676,698,712,733,741,763,787,825,850,907,946,947,968 +0407_00064 15,20,26,50,92,94,116,134,148,149,183,212,220,245,264,318,330,375,379,469,486,499,502,508,513,522,551,626,708,722,727,762,772,809,850,855,865,904,934,946,948,968,973,1012 +0407_00065 7,20,21,134,141,147,148,153,226,293,304,347,353,369,371,381,430,476,489,505,508,515,526,544,550,551,598,626,640,663,712,717,727,735,737,825,850,872,948,968,994 +0407_00066 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 +0407_00067 4,15,16,17,26,93,134,245,263,283,326,328,335,347,353,358,379,387,438,461,500,508,515,529,549,602,626,629,640,661,676,683,705,707,748,750,752,759,778,797,798,807,827,835,856,877,918,922,935,947,948,968,970,984,1006,1007 +0407_00068 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 +0407_00069 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 +0407_00070 4,11,15,16,17,26,93,133,134,223,245,284,326,328,335,347,353,379,438,461,500,508,515,529,549,602,626,640,661,676,683,705,707,748,750,759,778,797,798,807,827,835,856,918,922,935,947,948,968,984,1006,1007 diff --git a/processed_data/0407/0407_fingerprints_maccs_canonical_success.tsv b/processed_data/0407/0407_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..296d8be9c --- /dev/null +++ b/processed_data/0407/0407_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,71 @@ +id bits.on +0407_00001 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0407_00002 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0407_00003 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 +0407_00004 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0407_00005 37,38,43,53,54,65,77,79,80,83,89,92,95,96,97,98,105,106,110,113,117,120,121,127,131,136,137,142,143,151,154,156,159,161,162,163,164,165 +0407_00006 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0407_00007 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0407_00008 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165 +0407_00009 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 +0407_00010 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0407_00011 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0407_00012 53,54,72,89,99,113,123,126,127,131,136,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0407_00013 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 +0407_00014 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0407_00015 53,54,57,62,72,89,90,98,101,104,105,112,113,120,123,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0407_00016 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 +0407_00017 53,54,72,89,99,113,123,126,127,131,136,139,140,143,146,152,154,157,159,162,163,164,165 +0407_00018 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 +0407_00019 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 +0407_00020 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 +0407_00021 53,54,72,89,99,113,123,126,127,131,136,139,140,143,146,152,154,157,159,162,163,164,165 +0407_00022 39,40,47,48,51,54,55,58,59,60,61,64,65,67,69,73,81,82,83,88,90,91,95,96,102,104,105,106,109,112,121,124,130,131,132,136,137,139,140,144,146,147,148,150,151,153,155,156,157,159,161,162,163,164,165 +0407_00023 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 +0407_00024 53,54,72,89,93,99,113,123,126,127,131,136,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0407_00025 49,53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165 +0407_00026 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0407_00027 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 +0407_00028 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,160,162,163,164,165 +0407_00029 53,54,72,89,109,113,114,123,126,127,131,139,140,143,144,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00030 53,54,57,62,72,89,90,98,105,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00031 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,160,162,163,164,165 +0407_00032 37,38,53,54,65,72,75,77,79,80,82,85,89,90,91,92,95,97,98,100,104,105,106,109,110,113,117,120,121,122,127,128,131,132,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0407_00033 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 +0407_00034 53,54,57,62,72,89,90,98,105,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00035 54,65,72,83,90,91,96,104,105,121,123,131,132,137,139,146,151,152,154,155,156,157,159,161,162,163,164,165 +0407_00036 53,54,57,72,82,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,155,157,159,162,163,164,165 +0407_00037 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00038 49,53,54,57,62,72,89,90,91,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00039 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 +0407_00040 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00041 49,53,54,57,62,72,89,90,91,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00042 49,53,54,57,62,72,89,90,91,93,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00043 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 +0407_00044 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,136,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00045 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00046 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 +0407_00047 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 +0407_00048 49,53,54,57,62,72,89,90,91,93,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00049 49,53,54,57,62,72,89,90,91,93,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,141,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00050 53,54,57,72,82,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,155,157,159,162,163,164,165 +0407_00051 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00052 54,57,72,89,98,105,113,120,123,125,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00053 49,53,54,57,62,72,89,90,91,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0407_00054 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 +0407_00055 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00056 49,53,54,57,62,72,89,90,91,93,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00057 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 +0407_00058 49,53,54,57,62,72,89,90,91,98,99,105,109,113,120,123,125,126,127,131,132,136,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0407_00059 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00060 49,53,54,57,62,72,89,90,91,93,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00061 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00062 49,53,54,57,62,72,89,90,91,93,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00063 53,89,99,113,125,127,131,139,143,145,146,152,157,159,162,163,164,165 +0407_00064 50,66,74,76,90,99,108,112,115,123,127,131,132,136,139,140,141,143,146,149,150,152,154,157,159,160,163,164,165 +0407_00065 54,72,99,109,113,114,123,126,127,131,139,140,143,144,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00066 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 +0407_00067 53,54,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0407_00068 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 +0407_00069 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 +0407_00070 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 diff --git a/processed_data/0407/0407_fingerprints_maccs_isomeric_success.tsv b/processed_data/0407/0407_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..296d8be9c --- /dev/null +++ b/processed_data/0407/0407_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,71 @@ +id bits.on +0407_00001 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0407_00002 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0407_00003 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 +0407_00004 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0407_00005 37,38,43,53,54,65,77,79,80,83,89,92,95,96,97,98,105,106,110,113,117,120,121,127,131,136,137,142,143,151,154,156,159,161,162,163,164,165 +0407_00006 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0407_00007 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0407_00008 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165 +0407_00009 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 +0407_00010 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0407_00011 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0407_00012 53,54,72,89,99,113,123,126,127,131,136,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0407_00013 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 +0407_00014 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0407_00015 53,54,57,62,72,89,90,98,101,104,105,112,113,120,123,125,127,131,132,137,139,140,143,144,145,146,150,152,157,159,162,163,164,165 +0407_00016 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 +0407_00017 53,54,72,89,99,113,123,126,127,131,136,139,140,143,146,152,154,157,159,162,163,164,165 +0407_00018 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 +0407_00019 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 +0407_00020 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 +0407_00021 53,54,72,89,99,113,123,126,127,131,136,139,140,143,146,152,154,157,159,162,163,164,165 +0407_00022 39,40,47,48,51,54,55,58,59,60,61,64,65,67,69,73,81,82,83,88,90,91,95,96,102,104,105,106,109,112,121,124,130,131,132,136,137,139,140,144,146,147,148,150,151,153,155,156,157,159,161,162,163,164,165 +0407_00023 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 +0407_00024 53,54,72,89,93,99,113,123,126,127,131,136,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0407_00025 49,53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165 +0407_00026 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0407_00027 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 +0407_00028 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,160,162,163,164,165 +0407_00029 53,54,72,89,109,113,114,123,126,127,131,139,140,143,144,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00030 53,54,57,62,72,89,90,98,105,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00031 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,155,157,159,160,162,163,164,165 +0407_00032 37,38,53,54,65,72,75,77,79,80,82,85,89,90,91,92,95,97,98,100,104,105,106,109,110,113,117,120,121,122,127,128,131,132,136,137,138,139,140,142,143,144,145,146,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0407_00033 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 +0407_00034 53,54,57,62,72,89,90,98,105,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00035 54,65,72,83,90,91,96,104,105,121,123,131,132,137,139,146,151,152,154,155,156,157,159,161,162,163,164,165 +0407_00036 53,54,57,72,82,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,155,157,159,162,163,164,165 +0407_00037 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00038 49,53,54,57,62,72,89,90,91,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00039 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 +0407_00040 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00041 49,53,54,57,62,72,89,90,91,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00042 49,53,54,57,62,72,89,90,91,93,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00043 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 +0407_00044 49,53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,136,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00045 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00046 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 +0407_00047 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 +0407_00048 49,53,54,57,62,72,89,90,91,93,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00049 49,53,54,57,62,72,89,90,91,93,98,105,109,113,116,120,123,125,126,127,131,132,137,139,140,141,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00050 53,54,57,72,82,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,145,146,150,152,153,155,157,159,162,163,164,165 +0407_00051 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00052 54,57,72,89,98,105,113,120,123,125,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00053 49,53,54,57,62,72,89,90,91,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0407_00054 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 +0407_00055 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,136,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0407_00056 49,53,54,57,62,72,89,90,91,93,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00057 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 +0407_00058 49,53,54,57,62,72,89,90,91,98,99,105,109,113,120,123,125,126,127,131,132,136,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0407_00059 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00060 49,53,54,57,62,72,89,90,91,93,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00061 53,54,57,62,72,82,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00062 49,53,54,57,62,72,89,90,91,93,98,99,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00063 53,89,99,113,125,127,131,139,143,145,146,152,157,159,162,163,164,165 +0407_00064 50,66,74,76,90,99,108,112,115,123,127,131,132,136,139,140,141,143,146,149,150,152,154,157,159,160,163,164,165 +0407_00065 54,72,99,109,113,114,123,126,127,131,139,140,143,144,146,150,152,153,154,155,157,159,160,162,163,164,165 +0407_00066 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 +0407_00067 53,54,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0407_00068 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 +0407_00069 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 +0407_00070 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 diff --git a/processed_data/0407/0407_fingerprints_pubchem_canonical_success.tsv b/processed_data/0407/0407_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..1a23f1935 --- /dev/null +++ b/processed_data/0407/0407_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,71 @@ +id bits.on +0407_00001 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0407_00002 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0407_00003 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 +0407_00004 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0407_00005 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,648,651,655,658,674,675 +0407_00006 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0407_00007 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0407_00008 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0407_00009 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00010 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 +0407_00011 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0407_00012 10,11,12,19,20,21,22,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,591,595,596,600,604,606,607,609,615,618,619,620,632,635,638,640,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,687,688,689,690,700,709,710,711,715,736,762,778,799,825 +0407_00013 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 +0407_00014 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0407_00015 10,11,12,13,19,20,21,22,179,180,185,186,187,192,193,194,199,200,201,207,256,258,260,262,284,285,287,309,333,334,336,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,611,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,736,741,757,762,778,798,799,804,820,825 +0407_00016 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 +0407_00017 10,11,12,19,20,21,22,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,591,595,596,600,604,606,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,687,688,689,690,709,710,711,715,778 +0407_00018 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 +0407_00019 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00020 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 +0407_00021 10,11,12,19,20,21,22,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,591,595,596,600,604,606,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,687,688,689,690,709,710,711,715,778 +0407_00022 10,11,12,15,19,20,21,34,144,146,147,179,180,256,257,258,284,285,286,287,294,300,309,333,334,341,345,347,352,353,354,356,357,358,359,367,371,372,377,378,384,385,386,387,388,391,393,394,397,400,401,404,407,409,415,417,419,431,432,435,438,442,443,447,450,454,458,459,460,465,466,469,471,473,474,476,479,482,483,491,496,503,507,517,521,524,525,528,531,532,539,540,546,547,550,553,556,557,565,571,572,577,578,579,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,689,690,692,697,698,699,703,704,709,710,711,713,759,822 +0407_00023 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 +0407_00024 10,11,12,19,20,21,22,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,477,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,572,574,575,579,580,582,583,585,590,591,595,596,600,604,605,606,607,609,615,618,619,620,627,631,632,635,638,640,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,687,688,689,690,700,709,710,711,715,736,762,778,799,825 +0407_00025 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00026 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 +0407_00027 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00028 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00029 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 +0407_00030 10,11,12,13,19,20,21,22,179,180,185,186,187,193,194,200,256,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00031 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00032 10,11,12,13,15,16,17,19,20,21,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0407_00033 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00034 10,11,12,13,19,20,21,22,179,180,185,186,187,193,194,200,256,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00035 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,546,547,550,553,556,557,565,568,571,572,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,664,665,666,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,704,705,709,710,711,713,759,822 +0407_00036 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,700,701,702,709,710,711,715,736,741,778,799,804 +0407_00037 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00038 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00039 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00040 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,259,260,262,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,736,741,757,762,778,799,804,820,825 +0407_00041 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10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00062 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,194,200,207,256,257,258,260,262,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00063 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,635,638,640,641,642,652,654,656,661,665,668,669,678,679,680,681,689,690,691,700,702,709,710,711,715,736,741,778,799,804 +0407_00064 10,11,12,19,20,21,179,183,284,285,287,309,333,334,335,338,342,345,353,375,381,407,417,421,431,433,435,441,442,444,447,453,491,517,525,536,554,557,565,574,580,583,600,618,620,638,641,661,665,668,672,679,680,681,685,687,689,693,709,710,711,712,713 +0407_00065 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,641,642,652,656,661,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0407_00066 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 +0407_00067 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00068 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 +0407_00069 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 +0407_00070 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 diff --git a/processed_data/0407/0407_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0407/0407_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..1a23f1935 --- /dev/null +++ b/processed_data/0407/0407_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,71 @@ +id bits.on +0407_00001 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0407_00002 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0407_00003 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 +0407_00004 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0407_00005 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,376,377,378,379,380,382,385,387,388,389,390,391,393,394,397,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,529,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,648,651,655,658,674,675 +0407_00006 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0407_00007 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0407_00008 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0407_00009 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00010 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 +0407_00011 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0407_00012 10,11,12,19,20,21,22,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,591,595,596,600,604,606,607,609,615,618,619,620,632,635,638,640,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,687,688,689,690,700,709,710,711,715,736,762,778,799,825 +0407_00013 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 +0407_00014 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0407_00015 10,11,12,13,19,20,21,22,179,180,185,186,187,192,193,194,199,200,201,207,256,258,260,262,284,285,287,309,333,334,336,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,611,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,713,715,735,736,741,757,762,778,798,799,804,820,825 +0407_00016 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 +0407_00017 10,11,12,19,20,21,22,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,591,595,596,600,604,606,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,687,688,689,690,709,710,711,715,778 +0407_00018 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 +0407_00019 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00020 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 +0407_00021 10,11,12,19,20,21,22,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,591,595,596,600,604,606,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,687,688,689,690,709,710,711,715,778 +0407_00022 10,11,12,15,19,20,21,34,144,146,147,179,180,256,257,258,284,285,286,287,294,300,309,333,334,341,345,347,352,353,354,356,357,358,359,367,371,372,377,378,384,385,386,387,388,391,393,394,397,400,401,404,407,409,415,417,419,431,432,435,438,442,443,447,450,454,458,459,460,465,466,469,471,473,474,476,479,482,483,491,496,503,507,517,521,524,525,528,531,532,539,540,546,547,550,553,556,557,565,571,572,577,578,579,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,665,666,669,678,679,680,681,683,684,689,690,692,697,698,699,703,704,709,710,711,713,759,822 +0407_00023 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 +0407_00024 10,11,12,19,20,21,22,179,180,256,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,477,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,572,574,575,579,580,582,583,585,590,591,595,596,600,604,605,606,607,609,615,618,619,620,627,631,632,635,638,640,641,642,643,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,687,688,689,690,700,709,710,711,715,736,762,778,799,825 +0407_00025 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00026 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 +0407_00027 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,615,618,619,620,621,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,678,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00028 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00029 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 +0407_00030 10,11,12,13,19,20,21,22,179,180,185,186,187,193,194,200,256,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00031 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00032 10,11,12,13,15,16,17,19,20,21,179,180,184,185,186,191,192,193,256,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,385,387,388,390,391,392,393,394,397,398,400,401,404,407,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,486,488,489,491,495,496,500,503,505,507,520,521,522,524,525,528,531,536,537,539,540,541,546,547,548,550,553,556,557,561,565,567,568,570,571,572,573,577,578,579,581,583,585,586,593,594,596,597,600,601,603,604,608,609,612,614,618,619,629,634,635,637,638,639,640,641,646,648,651,655,657,658,660,661,664,665,666,669,675,678,679,680,681,682,683,684,689,692,697,703,709,710,711,713,717,738,756,771,780,801,819,834 +0407_00033 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00034 10,11,12,13,19,20,21,22,179,180,185,186,187,193,194,200,256,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,627,632,633,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00035 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,340,341,342,345,346,347,352,353,356,357,358,359,366,367,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,463,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,538,539,540,541,546,547,550,553,556,557,565,568,571,572,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,642,644,656,657,658,661,664,665,666,669,678,679,680,681,683,684,685,689,690,692,693,696,697,698,699,700,703,704,705,709,710,711,713,759,822 +0407_00036 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,611,615,618,619,620,621,627,633,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,700,701,702,709,710,711,715,736,741,778,799,804 +0407_00037 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00038 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00039 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00040 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,259,260,262,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,736,741,757,762,778,799,804,820,825 +0407_00041 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00042 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0407_00043 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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 +0407_00069 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 +0407_00070 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 diff --git a/processed_data/0407/0407_gradient.tsv b/processed_data/0407/0407_gradient.tsv new file mode 100644 index 000000000..5f7ea2acd --- /dev/null +++ b/processed_data/0407/0407_gradient.tsv @@ -0,0 +1,7 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.28 100 0 +1 0.28 100 0 +3 0.28 90 10 +18 0.28 60 40 +21 0.28 0 100 +25.5 0.28 0 100 diff --git a/processed_data/0407/0407_info.tsv b/processed_data/0407/0407_info.tsv new file mode 100644 index 000000000..85793d99f --- /dev/null +++ b/processed_data/0407/0407_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0407 10.1021/acs.jafc.0c00879 Submitted by Fangyuan Sun Panagiotis Arapitsas,Maurizio Ugliano,Matteo Marangon,Paola Piombino,Luca Rolle,Vincenzo Gerbi,Andrea Versari,Fulvio Mattivi ROASMI_33 diff --git a/processed_data/0407/0407_metadata.tsv b/processed_data/0407/0407_metadata.tsv new file mode 100644 index 000000000..893bcf76e --- /dev/null +++ b/processed_data/0407/0407_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 +0407 Waters ACQUITY UPLC HSS T3 L1 150 2.1 1.8 40 0.28 1.18125 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.1 % 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/0407/0407_report_canonical.pdf b/processed_data/0407/0407_report_canonical.pdf new file mode 100644 index 000000000..0a1424582 Binary files /dev/null and b/processed_data/0407/0407_report_canonical.pdf differ diff --git a/processed_data/0407/0407_report_isomeric.pdf b/processed_data/0407/0407_report_isomeric.pdf new file mode 100644 index 000000000..8040af902 Binary files /dev/null and b/processed_data/0407/0407_report_isomeric.pdf differ diff --git a/processed_data/0407/0407_rtdata_canonical_success.tsv b/processed_data/0407/0407_rtdata_canonical_success.tsv new file mode 100644 index 000000000..1b89dc1b2 --- /dev/null +++ b/processed_data/0407/0407_rtdata_canonical_success.tsv @@ -0,0 +1,71 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0407_00001 C6H14N4O2 1.2 C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) ODKSFYDXXFIFQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0407_00002 C5H9NO2 1.49 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) ONIBWKKTOPOVIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0407_00003 C5H11NO2 2.07 CC(C)C(C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) KZSNJWFQEVHDMF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0407_00004 C10H17N3O6S 2.46 C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19) RWSXRVCMGQZWBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0407_00005 C5H4N4O2 3.94 C1=NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) LRFVTYWOQMYALW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0407_00006 C9H11NO3 4.05 C1=CC(=CC=C1CC(C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) OUYCCCASQSFEME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0407_00007 C6H13NO2 4.21 CC(C)CC(C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) ROHFNLRQFUQHCH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0407_00008 C9H11NO2 5.95 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) COLNVLDHVKWLRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0407_00009 C15H14O7 6.46 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2 XMOCLSLCDHWDHP-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) +0407_00010 C7H6O5 6.83 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) +0407_00011 C9H17NO5 7.04 CC(C)(CO)C(C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) GHOKWGTUZJEAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0407_00012 C13H12O9 7.71 C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21) SWGKAHCIOQPKFW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) +0407_00013 C30H26O12 8.12 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) +0407_00014 C11H12N2O2 8.26 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0407_00015 C30H24O12 8.34 C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2 NSEWTSAADLNHNH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Biflavonoids and polyflavonoids (CHEMONTID:0001586) NA (NA) NA (NA) +0407_00016 C30H26O12 8.35 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) +0407_00017 C13H12O8 9.29 C1=CC(=CC=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20) INYJZRKTYXTZHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acid esters (CHEMONTID:0003002) Coumaric acid esters (CHEMONTID:0000465) +0407_00018 C30H26O12 9.39 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) +0407_00019 C15H14O7 9.4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2 XMOCLSLCDHWDHP-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) +0407_00020 C15H14O6 9.62 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) +0407_00021 C13H12O8 9.66 C1=CC(=CC=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20) INYJZRKTYXTZHP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acid esters (CHEMONTID:0003002) Coumaric acid esters (CHEMONTID:0000465) +0407_00022 C10H11NO4S 10.51 C1=CC=C2C(=C1)C(=C(N2)S(=O)(=O)O)CCO InChI=1S/C10H11NO4S/c12-6-5-8-7-3-1-2-4-9(7)11-10(8)16(13,14)15/h1-4,11-12H,5-6H2,(H,13,14,15) ZYURVYKNOZACDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0407_00023 C30H26O12 10.57 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) +0407_00024 C14H14O9 10.89 COC1=C(C=CC(=C1)C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21) XIWXUSFCUBAMFH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) +0407_00025 C21H21O12 11.27 C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1 XENHPQQLDPAYIJ-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00026 C9H8O4 11.74 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) +0407_00027 C15H14O6 12.59 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) +0407_00028 C22H23O12 13.35 COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1 CCQDWIRWKWIUKK-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00029 C9H10O5 14.2 CCOC(=O)C1=CC(=C(C(=C1)O)O)O InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 VFPFQHQNJCMNBZ-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) +0407_00030 C22H18O10 14.43 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2 LSHVYAFMTMFKBA-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) +0407_00031 C22H23O11 14.55 COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1 ZZWPMFROUHHAKY-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00032 C17H20N4O6 14.6 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) AUNGANRZJHBGPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0407_00033 C23H25O12 14.79 COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1 PXUQTDZNOHRWLI-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00034 C22H18O11 15.18 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2 WMBWREPUVVBILR-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) +0407_00035 C11H11NO3 15.34 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) XGILAAMKEQUXLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0407_00036 C20H22O8 15.77 C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2 HSTZMXCBWJGKHG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) Stilbene glycosides (CHEMONTID:0000142) NA (NA) NA (NA) +0407_00037 C21H18O14 16.57 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32) MBWOCQLTCWTIJE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid O-glucuronides (CHEMONTID:0002934) +0407_00038 C23H23O13 16.87 CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1 QPXIWIXIRHZIMM-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00039 C21H20O13 16.98 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2 FOHXFLPXBUAOJM-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) +0407_00040 C25H25O12 17.74 COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC=C3)OC5C(C(C(C(O5)CO)O)O)O InChI=1S/C25H24O12/c1-32-15-5-10(6-16(33-2)19(15)28)23-24(37-25-22(31)21(30)20(29)17(9-26)36-25)12-3-4-34-13-7-11(27)8-14(35-23)18(12)13/h3-8,17,20-22,25-26,28-31H,9H2,1-2H3/p+1 MQBZYHDAWXXFLB-UHFFFAOYSA-O 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) +0407_00041 C23H23O12 18.14 CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O)O InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1 HBXXDBKJLPLXPR-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00042 C24H25O13 18.4 CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)OC)O)O)O)O)O)O)O InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1 GPUBWXUQPURXOQ-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00043 C15H12O6 18.55 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) +0407_00044 C26H25O14 18.64 COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=O)C=C4OC(=C3C=[OH+])O)O2)OC5C(C(C(C(O5)CO)O)O)O InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)30)23-24(40-26-22(33)21(32)20(31)16(8-28)39-26)17-11(7-27)25(34)38-13-6-10(29)5-12(37-23)18(13)17/h3-7,16,20-22,26,28,30-34H,8H2,1-2H3/p+1 HSMQGFKDKCAJDR-UHFFFAOYSA-O +0407_00045 C21H20O13 18.97 C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O InChI=1S/C21H20O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14-19,21-24,26-29H,(H,30,31) HXJMVCQRRSNMPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid O-glucuronides (CHEMONTID:0002934) +0407_00046 C21H20O12 19.06 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) +0407_00047 C21H20O12 19.41 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) +0407_00048 C24H25O12 19.53 CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)OC)O)O)O)O)O InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1 MBSKDCPWFSMEFD-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00049 C25H27O13 19.59 CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)OC)O)OC)O)O)O)O)O InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1 WGYWEDJQQFKGID-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00050 C20H22O8 19.61 C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2 HSTZMXCBWJGKHG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) Stilbene glycosides (CHEMONTID:0000142) NA (NA) NA (NA) +0407_00051 C22H22O13 19.65 COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O InChI=1S/C22H22O13/c1-32-12-3-7(2-10(26)15(12)27)20-21(17(29)14-9(25)4-8(24)5-11(14)33-20)35-22-19(31)18(30)16(28)13(6-23)34-22/h2-5,13,16,18-19,22-28,30-31H,6H2,1H3 ODXINVOINFDDDD-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) +0407_00052 C14H6O8 19.84 C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H AFSDNFLWKVMVRB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tannins (CHEMONTID:0000238) Hydrolyzable tannins (CHEMONTID:0001710) NA (NA) NA (NA) +0407_00053 C30H27O14 20.01 C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1 DHTPVCYNNWQRMN-UHFFFAOYSA-O 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) +0407_00054 C15H10O8 20.13 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H IKMDFBPHZNJCSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0407_00055 C21H18O12 20.19 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30) FNTJVYCFNVUBOL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid O-glucuronides (CHEMONTID:0002934) +0407_00056 C31H29O14 20.19 COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC(=O)C=CC5=CC=C(C=C5)O)O)O)O)O)O InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1 KTFQEFWNLAUGAX-UHFFFAOYSA-O 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) +0407_00057 C21H20O11 20.22 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) +0407_00058 C30H27O13 20.22 C1=CC(=CC=C1C=CC(=[OH+])OCC2C(C(C(C(O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)O)O)O)O)O)O InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30-31,33-35,37-39H,13H2/p+1 GZRFRVHXDLGUFY-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid 3-O-p-coumaroyl glycosides (CHEMONTID:0003678) +0407_00059 C22H22O12 20.29 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3 CQLRUIIRRZYHHS-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) +0407_00060 C32H31O14 20.34 COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC(=O)C=CC5=CC=C(C=C5)O)O)O)O)O)O InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1 HXQOVGDXCHFLOP-UHFFFAOYSA-O 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) +0407_00061 C23H24O13 20.35 COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3 JMFWYRWPJVEZPV-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) +0407_00062 C31H29O13 20.35 COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC(=O)C=CC5=CC=C(C=C5)O)O)O)O)O)O)O InChI=1S/C31H28O13/c1-40-23-10-16(5-8-20(23)34)30-24(13-19-21(35)11-18(33)12-22(19)42-30)43-31-29(39)28(38)27(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,27-29,31,37-39H,14H2,1H3,(H3-,32,33,34,35,36)/p+1 MFHMTMFSFNMTFQ-UHFFFAOYSA-O 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) +0407_00063 C14H12O3 20.4 C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H LUKBXSAWLPMMSZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0407_00064 C15H20O4 20.62 CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18) JLIDBLDQVAYHNE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Abscisic acids and derivatives (CHEMONTID:0002245) NA (NA) +0407_00065 C11H12O4 20.69 CCOC(=O)C=CC1=CC(=C(C=C1)O)O InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3 WDKYDMULARNCIS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) +0407_00066 C15H10O7 20.78 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) +0407_00067 C16H12O8 20.88 COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3 CFYMYCCYMJIYAB-UHFFFAOYSA-N 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21.27 COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3 UZMAPBJVXOGOFT-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/0407/0407_rtdata_isomeric_success.tsv b/processed_data/0407/0407_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..4e338cd10 --- /dev/null +++ b/processed_data/0407/0407_rtdata_isomeric_success.tsv @@ -0,0 +1,71 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0407_00001 C6H14N4O2 1.2 C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) ODKSFYDXXFIFQN-UHFFFAOYSA-N Organic compounds 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9.62 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) +0407_00021 C13H12O8 9.66 C1=CC(=CC=C1/C=C/C(=O)O[C@@H]([C@H](C(=O)O)O)C(=O)O)O InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3+/t10-,11+/m1/s1 INYJZRKTYXTZHP-MFFLNWJUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acid esters (CHEMONTID:0003002) Coumaric acid esters (CHEMONTID:0000465) +0407_00022 C10H11NO4S 10.51 C1=CC=C2C(=C1)C(=C(N2)S(=O)(=O)O)CCO InChI=1S/C10H11NO4S/c12-6-5-8-7-3-1-2-4-9(7)11-10(8)16(13,14)15/h1-4,11-12H,5-6H2,(H,13,14,15) ZYURVYKNOZACDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) 3-alkylindoles (CHEMONTID:0004196) NA (NA) +0407_00023 C30H26O12 10.57 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) +0407_00024 C14H14O9 10.89 COC1=C(C=CC(=C1)C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21) XIWXUSFCUBAMFH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) +0407_00025 C21H21O12 11.27 C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1 XENHPQQLDPAYIJ-PEVLUNPASA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00026 C9H8O4 11.74 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) +0407_00027 C15H14O6 12.59 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) +0407_00028 C22H23O12 13.35 COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1 CCQDWIRWKWIUKK-QKYBYQKWSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00029 C9H10O5 14.2 CCOC(=O)C1=CC(=C(C(=C1)O)O)O InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 VFPFQHQNJCMNBZ-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) +0407_00030 C22H18O10 14.43 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1 LSHVYAFMTMFKBA-TZIWHRDSSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0407_00031 C22H23O11 14.55 COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1 ZZWPMFROUHHAKY-OUUKCGNVSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00032 C17H20N4O6 14.6 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 AUNGANRZJHBGPY-SCRDCRAPSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Alloxazines and isoalloxazines (CHEMONTID:0000384) Flavins (CHEMONTID:0001249) NA (NA) +0407_00033 C23H25O12 14.79 COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1 PXUQTDZNOHRWLI-OXUVVOBNSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00034 C22H18O11 15.18 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 WMBWREPUVVBILR-WIYYLYMNSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavan-3-ols (CHEMONTID:0003012) Catechins (CHEMONTID:0001584) +0407_00035 C11H11NO3 15.34 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) XGILAAMKEQUXLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0407_00036 C20H22O8 15.77 C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 HSTZMXCBWJGKHG-CUYWLFDKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) Stilbene glycosides (CHEMONTID:0000142) NA (NA) NA (NA) +0407_00037 C21H18O14 16.57 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14?,15-,16?,19-,21+/m0/s1 MBWOCQLTCWTIJE-ROQVLGAUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid O-glucuronides (CHEMONTID:0002934) +0407_00038 C23H23O13 16.87 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1/t17-,19-,20+,21-,23-/m1/s1 QPXIWIXIRHZIMM-OXUVVOBNSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00039 C21H20O13 16.98 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H]([C@H](O4)CO)O)O)O InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17?,18?,21+/m1/s1 FOHXFLPXBUAOJM-ICSFOJPJSA-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) +0407_00040 C25H25O12 17.74 COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O InChI=1S/C25H24O12/c1-32-15-5-10(6-16(33-2)19(15)28)23-24(37-25-22(31)21(30)20(29)17(9-26)36-25)12-3-4-34-13-7-11(27)8-14(35-23)18(12)13/h3-8,17,20-22,25-26,28-31H,9H2,1-2H3/p+1/t17-,20-,21+,22-,25+/m1/s1 MQBZYHDAWXXFLB-FHBCLOHASA-O 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) +0407_00041 C23H23O12 18.14 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O)O InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1/t18-,19-,20+,21-,23-/m1/s1 HBXXDBKJLPLXPR-ZFVIQDPVSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00042 C24H25O13 18.4 CC(=O)OCC1[C@H](C(C([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)OC)O)O)O)O)O)O)O InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1/t18?,20-,21?,22?,24-/m1/s1 GPUBWXUQPURXOQ-FUQWYEMFSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00043 C15H12O6 18.55 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) +0407_00044 C26H25O14 18.64 COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=O)C=C4OC(=C3C=[OH+])O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)30)23-24(40-26-22(33)21(32)20(31)16(8-28)39-26)17-11(7-27)25(34)38-13-6-10(29)5-12(37-23)18(13)17/h3-7,16,20-22,26,28,30-34H,8H2,1-2H3/p+1/t16-,20-,21+,22-,26+/m1/s1 HSMQGFKDKCAJDR-DMRYIZGCSA-O +0407_00045 C21H20O13 18.97 C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O InChI=1S/C21H20O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14-19,21-24,26-29H,(H,30,31) HXJMVCQRRSNMPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid O-glucuronides (CHEMONTID:0002934) +0407_00046 C21H20O12 19.06 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) +0407_00047 C21H20O12 19.41 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) +0407_00048 C24H25O12 19.53 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)OC)O)O)O)O)O InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1/t19-,20-,21+,22-,24-/m1/s1 MBSKDCPWFSMEFD-WKKMNAASSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00049 C25H27O13 19.59 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)OC)O)OC)O)O)O)O)O InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1/t19-,21-,22+,23-,25-/m1/s1 WGYWEDJQQFKGID-FGBFUVBKSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Anthocyanins (CHEMONTID:0001361) +0407_00050 C20H22O8 19.61 C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1-/t16-,17-,18+,19-,20-/m1/s1 HSTZMXCBWJGKHG-BUFXCDORSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) Stilbene glycosides (CHEMONTID:0000142) NA (NA) NA (NA) +0407_00051 C22H22O13 19.65 COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4C(C([C@@H]([C@H](O4)CO)O)O)O InChI=1S/C22H22O13/c1-32-12-3-7(2-10(26)15(12)27)20-21(17(29)14-9(25)4-8(24)5-11(14)33-20)35-22-19(31)18(30)16(28)13(6-23)34-22/h2-5,13,16,18-19,22-28,30-31H,6H2,1H3/t13-,16-,18?,19?,22-/m1/s1 ODXINVOINFDDDD-BCXICDMVSA-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) +0407_00052 C14H6O8 19.84 C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H AFSDNFLWKVMVRB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Tannins (CHEMONTID:0000238) Hydrolyzable tannins (CHEMONTID:0001710) NA (NA) NA (NA) +0407_00053 C30H27O14 20.01 C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t23-,26-,27+,28-,30-/m1/s1 DHTPVCYNNWQRMN-LHRGPQAGSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid 3-O-p-coumaroyl glycosides (CHEMONTID:0003678) +0407_00054 C15H10O8 20.13 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H IKMDFBPHZNJCSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0407_00055 C21H18O12 20.19 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)C(=O)O)O)O)O)O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1 FNTJVYCFNVUBOL-ZUGPOPFOSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid O-glucuronides (CHEMONTID:0002934) +0407_00056 C31H29O14 20.19 COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27-,28+,29-,31-/m1/s1 KTFQEFWNLAUGAX-VEZAKBLNSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid 3-O-p-coumaroyl glycosides (CHEMONTID:0003678) +0407_00057 C21H20O11 20.22 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) +0407_00058 C30H27O13 20.22 C1=CC(=CC=C1C=CC(=[OH+])OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)O)O)O)O)O)O InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30-31,33-35,37-39H,13H2/p+1/t24-,26-,27+,28-,30-/m1/s1 GZRFRVHXDLGUFY-SHPGVJHPSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid 3-O-p-coumaroyl glycosides (CHEMONTID:0003678) +0407_00059 C22H22O12 20.29 COC1=C(C=CC(=C1)C2=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/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 CQLRUIIRRZYHHS-LFXZADKFSA-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) +0407_00060 C32H31O14 20.34 COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1/t25-,28-,29+,30-,32-/m0/s1 HXQOVGDXCHFLOP-VNAFEJHWSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid 3-O-p-coumaroyl glycosides (CHEMONTID:0003678) +0407_00061 C23H24O13 20.35 COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4C(C([C@@H]([C@H](O4)CO)O)O)O InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19?,20?,23-/m1/s1 JMFWYRWPJVEZPV-WKRUDVTBSA-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) +0407_00062 C31H29O13 20.35 COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O)O InChI=1S/C31H28O13/c1-40-23-10-16(5-8-20(23)34)30-24(13-19-21(35)11-18(33)12-22(19)42-30)43-31-29(39)28(38)27(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,27-29,31,37-39H,14H2,1H3,(H3-,32,33,34,35,36)/p+1/t25-,27-,28+,29-,31-/m1/s1 MFHMTMFSFNMTFQ-GVFKUQRYSA-O Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid 3-O-p-coumaroyl glycosides (CHEMONTID:0003678) +0407_00063 C14H12O3 20.4 C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)O)O)O InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1- LUKBXSAWLPMMSZ-UPHRSURJSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0407_00064 C15H20O4 20.62 CC1=CC(=O)CC([C@@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1 JLIDBLDQVAYHNE-QHFMCZIYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) Abscisic acids and derivatives (CHEMONTID:0002245) NA (NA) +0407_00065 C11H12O4 20.69 CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+ WDKYDMULARNCIS-GQCTYLIASA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Coumaric acids and derivatives (CHEMONTID:0000059) NA (NA) +0407_00066 C15H10O7 20.78 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) +0407_00067 C16H12O8 20.88 COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3 CFYMYCCYMJIYAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0407_00068 C15H10O6 21.17 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) +0407_00069 C16H12O7 21.22 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) +0407_00070 C17H14O8 21.27 COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3 UZMAPBJVXOGOFT-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/0407/0407_validation_qspr_outliers.tsv b/processed_data/0407/0407_validation_qspr_outliers.tsv new file mode 100644 index 000000000..3855e70aa --- /dev/null +++ b/processed_data/0407/0407_validation_qspr_outliers.tsv @@ -0,0 +1,2 @@ +id error +0407_00045 8.113434551174114 diff --git a/processed_data/studies.tsv b/processed_data/studies.tsv index e4eae7800..78f6e1a72 100644 --- a/processed_data/studies.tsv +++ b/processed_data/studies.tsv @@ -403,3 +403,4 @@ id name url pmid source method.type comment missing information authors mail 0404 ROASMI_49 10.1016/j.chroma.2015.03.063 Submitted by Fangyuan Sun Kelly Munro, Thomas H. Miller, Claudia P.B. Martins , Anthony M. Edge , David A. Cowan, Leon P. Barron 0405 ROASMI_51 10.1038/s41596-020-0341-5 Submitted by Fangyuan Sun Fujian Zheng, Xinjie Zhao, Zhongda Zeng, Lichao Wang, Wangjie Lv, Qingqing Wang & Guowang Xu 0406 ROASMI_7 10.1016/j.jpba.2015.06.020 Submitted by Fangyuan Sun Zhenzuo Jiang, Yuefei Wang , Yan Zhu , Lei Zhang , Xin Chai, Miaomiao Jiang, Lihua Shan +0407 ROASMI_33 10.1021/acs.jafc.0c00879 Submitted by Fangyuan Sun Panagiotis Arapitsas,Maurizio Ugliano,Matteo Marangon,Paola Piombino,Luca Rolle,Vincenzo Gerbi,Andrea Versari,Fulvio Mattivi diff --git a/raw_data/0407/0407_gradient.tsv b/raw_data/0407/0407_gradient.tsv new file mode 100644 index 000000000..5f7ea2acd --- /dev/null +++ b/raw_data/0407/0407_gradient.tsv @@ -0,0 +1,7 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.28 100 0 +1 0.28 100 0 +3 0.28 90 10 +18 0.28 60 40 +21 0.28 0 100 +25.5 0.28 0 100 diff --git a/raw_data/0407/0407_info.tsv b/raw_data/0407/0407_info.tsv new file mode 100644 index 000000000..85793d99f --- /dev/null +++ b/raw_data/0407/0407_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0407 10.1021/acs.jafc.0c00879 Submitted by Fangyuan Sun Panagiotis Arapitsas,Maurizio Ugliano,Matteo Marangon,Paola Piombino,Luca Rolle,Vincenzo Gerbi,Andrea Versari,Fulvio Mattivi ROASMI_33 diff --git a/raw_data/0407/0407_metadata.tsv b/raw_data/0407/0407_metadata.tsv new file mode 100644 index 000000000..4e01a7ed0 --- /dev/null +++ b/raw_data/0407/0407_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit +0407 Waters ACQUITY UPLC HSS T3 L1 150.0 2.1 1.8 40.0 0.28 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.1 % 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 0 0.0 100.0 0 0 % % % % diff --git a/raw_data/0407/0407_metadata.yaml b/raw_data/0407/0407_metadata.yaml new file mode 100644 index 000000000..a75ac5c47 --- /dev/null +++ b/raw_data/0407/0407_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Waters ACQUITY UPLC HSS T3 + id: 2.1 + temperature: 40 + flowrate: 0.28 + usp.code: L1 + length: 150 + particle.size: '1.8' +eluent: + A: + h2o: + value: 100 + unit: '%' + meoh: + value: 0 + unit: '%' + formic: + value: 0.1 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + meoh: + value: 100 + unit: '%' + formic: + value: 0.1 + unit: '%' +id: '0407' diff --git a/raw_data/0407/0407_rtdata.tsv b/raw_data/0407/0407_rtdata.tsv new file mode 100644 index 000000000..7559c4d77 --- /dev/null +++ b/raw_data/0407/0407_rtdata.tsv @@ -0,0 +1,71 @@ +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 +0407_00001 1.2 232 NC(CCCNC(N)=N)C(O)=O C(CC(C(=O)O)N)CN=C(N)N +0407_00002 1.49 614 OC(=O)C1CCCN1 C1CC(NC1)C(=O)O +0407_00003 2.07 1182 CC(C)C(N)C(O)=O CC(C)C(C(=O)O)N +0407_00004 2.46 124886 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O +0407_00005 3.94 1188 C1=NC2=C(N1)C(=O)NC(=O)N2 C1=NC2=C(N1)C(=O)NC(=O)N2 +0407_00006 4.05 1153 NC(Cc1ccc(O)cc1)C(O)=O C1=CC(=CC=C1CC(C(=O)O)N)O +0407_00007 4.21 857 CC(C)CC(N)C(O)=O CC(C)CC(C(=O)O)N +0407_00008 5.95 994 NC(Cc1ccccc1)C(O)=O C1=CC=C(C=C1)CC(C(=O)O)N +0407_00009 6.46 65084 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 +0407_00010 6.83 370 OC(=O)c1cc(O)c(O)c(O)c1 C1=C(C=C(C(=C1O)O)O)C(=O)O +0407_00011 7.04 988 CC(C)(CO)C(O)C(=O)NCCC(O)=O CC(C)(CO)C(C(=O)NCCC(=O)O)O +0407_00012 7.71 6440397 C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O)O +0407_00013 8.12 146798 O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 +0407_00014 8.26 1148 NC(Cc1c[nH]c2ccccc12)C(O)=O C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N +0407_00015 8.34 124025 O[C@@H]1Cc2c(O)cc3O[C@@]4(Oc5cc(O)cc(O)c5[C@@H]([C@H]4O)c3c2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1 +0407_00016 8.35 11250133 O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 +0407_00017 9.29 72551452 O[C@H]([C@H](OC(=O)\C=C/c1ccc(O)cc1)C(O)=O)C(O)=O +0407_00018 9.39 147299 O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 +0407_00019 9.4 72277 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 +0407_00020 9.62 1203 C1(C=2C=C(C(O)=CC2)O)OC=3C(=C(C=C(C3)O)O)CC1O C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +0407_00021 9.66 72551455 O[C@H]([C@H](OC(=O)\C=C\c1ccc(O)cc1)C(O)=O)C(O)=O +0407_00022 10.51 146026570 C1=CC=C2C(=C1)C(CCO)=C(N2)S(O)(=O)=O C1=CC=C2C(=C1)C(=C(N2)S(=O)(=O)O)CCO +0407_00023 10.57 122738 O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 +0407_00024 10.89 69501207 C(C(C(=O)O)O)(OC(C=CC=1C=CC(=C(C1)OC)O)=O)C(=O)O COC1=C(C=CC(=C1)C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O +0407_00025 11.27 443650 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +0407_00026 11.74 2518 OC(=O)C=Cc1ccc(O)c(O)c1 C1=CC(=C(C=C1C=CC(=O)O)O)O +0407_00027 12.59 72276 [H][C@@]1(Oc2cc(O)cc(O)c2C[C@H]1O)c1ccc(O)c(O)c1 +0407_00028 13.35 443651 COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +0407_00029 14.2 13250 CCOC(=O)c1cc(O)c(O)c(O)c1 CCOC(=O)C1=CC(=C(C(=C1)O)O)O +0407_00030 14.43 107905 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1 +0407_00031 14.55 443654 COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +0407_00032 14.6 493570 Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C +0407_00033 14.79 443652 COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +0407_00034 15.18 65064 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 +0407_00035 15.34 92904 OC(Cc1c[nH]c2ccccc12)C(O)=O C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O +0407_00036 15.77 5281718 OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +0407_00037 16.57 44259442 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H]([C@H](O4)C(=O)O)O)O)O +0407_00038 16.87 15385440 CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +0407_00039 16.98 44259426 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H]([C@H](O4)CO)O)O)O +0407_00040 17.74 44195285 O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC=C3)CO +0407_00041 18.14 15714477 OC=1C=C(O)C=C2C1C=C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(C)=O)O)O)O)C(=[O+]2)C4=CC=C(O)C(=C4)O +0407_00042 18.4 44256961 O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)COC(=O)C +0407_00043 18.55 122850 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1 +0407_00044 18.64 135430431 O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC(O)=C3C=O)CO +0407_00045 18.97 131750813 C=1C(=CC(=C2C1OC(C(C2=O)O)C3=CC(=C(C=C3)O)OC4C(C(C(C(O4)C(O)=O)O)O)O)O)O C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O +0407_00046 19.06 5280804 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +0407_00047 19.41 5281643 OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O +0407_00048 19.53 72193652 COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O +0407_00049 19.59 72193646 COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O +0407_00050 19.61 10178463 OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +0407_00051 19.65 44259475 O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)CO +0407_00052 19.84 5281855 Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O +0407_00053 20.01 15922818 O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O +0407_00054 20.13 5281672 Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O +0407_00055 20.19 5318759 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)C(=O)O)O)O)O)O +0407_00056 20.19 72193656 COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O +0407_00057 20.22 5282102 C1(=C(C(C2=C(C=C(C=C2O1)O)O)=O)O[C@H]3[C@H](O)[C@H]([C@@H]([C@@H](CO)O3)O)O)C=4C=CC(O)=CC4 +0407_00058 20.22 101429462 C1=CC(=CC=C1C=CC(=[OH+])OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)O)O)O)O)O)O +0407_00059 20.29 5318645 COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +0407_00060 20.34 71308234 COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O +0407_00061 20.35 44259492 O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO +0407_00062 20.35 72193654 COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O)O +0407_00063 20.4 1548910 Oc1ccc(cc1)\C=C/c1cc(O)cc(O)c1 +0407_00064 20.62 643732 CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O +0407_00065 20.69 5317238 C=1(C=CC(=C(C1)O)O)/C=C/C(OCC)=O +0407_00066 20.78 5280343 Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +0407_00067 20.88 5282154 COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O +0407_00068 21.17 5280863 Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +0407_00069 21.22 5281654 COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +0407_00070 21.27 5281953 COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O diff --git a/raw_data/0407/0407_rtdata.tsv.old b/raw_data/0407/0407_rtdata.tsv.old new file mode 100644 index 000000000..2e713120e --- /dev/null +++ b/raw_data/0407/0407_rtdata.tsv.old @@ -0,0 +1,71 @@ +rt comment id pubchem.cid pubchem.smiles.isomeric +1.2 draft_01362_00001 232 NC(CCCNC(N)=N)C(O)=O +1.49 draft_01362_00002 614 OC(=O)C1CCCN1 +2.07 draft_01362_00003 1182 CC(C)C(N)C(O)=O +2.46 draft_01362_00004 124886 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O +3.94 draft_01362_00005 1188 C1=NC2=C(N1)C(=O)NC(=O)N2 +4.05 draft_01362_00006 1153 NC(Cc1ccc(O)cc1)C(O)=O +4.21 draft_01362_00007 857 CC(C)CC(N)C(O)=O +5.95 draft_01362_00008 994 NC(Cc1ccccc1)C(O)=O +6.46 draft_01362_00009 65084 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 +6.83 draft_01362_00010 370 OC(=O)c1cc(O)c(O)c(O)c1 +7.04 draft_01362_00011 988 CC(C)(CO)C(O)C(=O)NCCC(O)=O +7.71 draft_01362_00012 6440397 C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O)O +8.12 draft_01362_00013 146798 O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 +8.26 draft_01362_00014 1148 NC(Cc1c[nH]c2ccccc12)C(O)=O +8.34 draft_01362_00015 124025 O[C@@H]1Cc2c(O)cc3O[C@@]4(Oc5cc(O)cc(O)c5[C@@H]([C@H]4O)c3c2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1 +8.35 draft_01362_00016 11250133 O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 +9.29 draft_01362_00017 72551452 O[C@H]([C@H](OC(=O)\C=C/c1ccc(O)cc1)C(O)=O)C(O)=O +9.39 draft_01362_00018 147299 O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 +9.4 draft_01362_00019 72277 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 +9.62 draft_01362_00020 1203 C1(C=2C=C(C(O)=CC2)O)OC=3C(=C(C=C(C3)O)O)CC1O +9.66 draft_01362_00021 72551455 O[C@H]([C@H](OC(=O)\C=C\c1ccc(O)cc1)C(O)=O)C(O)=O +10.51 draft_01362_00022 146026570 C1=CC=C2C(=C1)C(CCO)=C(N2)S(O)(=O)=O +10.57 draft_01362_00023 122738 O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 +10.89 draft_01362_00024 69501207 C(C(C(=O)O)O)(OC(C=CC=1C=CC(=C(C1)OC)O)=O)C(=O)O +11.27 draft_01362_00025 443650 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +11.74 draft_01362_00026 2518 OC(=O)C=Cc1ccc(O)c(O)c1 +12.59 draft_01362_00027 72276 [H][C@@]1(Oc2cc(O)cc(O)c2C[C@H]1O)c1ccc(O)c(O)c1 +13.35 draft_01362_00028 443651 COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +14.2 draft_01362_00029 13250 CCOC(=O)c1cc(O)c(O)c(O)c1 +14.43 draft_01362_00030 107905 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1 +14.55 draft_01362_00031 443654 COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +14.6 draft_01362_00032 493570 Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C +14.79 draft_01362_00033 443652 COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +15.18 draft_01362_00034 65064 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 +15.34 draft_01362_00035 92904 OC(Cc1c[nH]c2ccccc12)C(O)=O +15.77 draft_01362_00036 5281718 OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +16.57 draft_01362_00037 44259442 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H]([C@H](O4)C(=O)O)O)O)O +16.87 draft_01362_00038 15385440 CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +16.98 draft_01362_00039 44259426 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H]([C@H](O4)CO)O)O)O +17.74 draft_01362_00040 44195285 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draft_01362_00064 643732 CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O +20.69 draft_01362_00065 5317238 C=1(C=CC(=C(C1)O)O)/C=C/C(OCC)=O +20.78 draft_01362_00066 5280343 Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O +20.88 draft_01362_00067 5282154 COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O +21.17 draft_01362_00068 5280863 Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O +21.22 draft_01362_00069 5281654 COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O +21.27 draft_01362_00070 5281953 COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O diff --git a/raw_data/studies.tsv b/raw_data/studies.tsv index e4eae7800..78f6e1a72 100644 --- a/raw_data/studies.tsv +++ b/raw_data/studies.tsv @@ -403,3 +403,4 @@ id name url pmid source method.type comment missing information authors mail 0404 ROASMI_49 10.1016/j.chroma.2015.03.063 Submitted by Fangyuan Sun Kelly Munro, Thomas H. Miller, Claudia P.B. Martins , Anthony M. Edge , David A. Cowan, Leon P. Barron 0405 ROASMI_51 10.1038/s41596-020-0341-5 Submitted by Fangyuan Sun Fujian Zheng, Xinjie Zhao, Zhongda Zeng, Lichao Wang, Wangjie Lv, Qingqing Wang & Guowang Xu 0406 ROASMI_7 10.1016/j.jpba.2015.06.020 Submitted by Fangyuan Sun Zhenzuo Jiang, Yuefei Wang , Yan Zhu , Lei Zhang , Xin Chai, Miaomiao Jiang, Lihua Shan +0407 ROASMI_33 10.1021/acs.jafc.0c00879 Submitted by Fangyuan Sun Panagiotis Arapitsas,Maurizio Ugliano,Matteo Marangon,Paola Piombino,Luca Rolle,Vincenzo Gerbi,Andrea Versari,Fulvio Mattivi