diff --git a/processed_data/0416/0416_descriptors_canonical_success.tsv b/processed_data/0416/0416_descriptors_canonical_success.tsv new file mode 100644 index 000000000..d3c1d37d7 --- /dev/null +++ b/processed_data/0416/0416_descriptors_canonical_success.tsv @@ -0,0 +1,76 @@ +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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a/processed_data/0416/0416_fingerprints_ecfp6_canonical_success.tsv b/processed_data/0416/0416_fingerprints_ecfp6_canonical_success.tsv new file mode 100644 index 000000000..7513d96b9 --- /dev/null +++ b/processed_data/0416/0416_fingerprints_ecfp6_canonical_success.tsv @@ -0,0 +1,76 @@ +id bits.on +0416_00001 1,15,16,17,20,21,39,89,118,134,153,170,195,220,226,245,269,330,335,347,350,353,361,369,381,399,419,435,438,461,473,476,500,508,515,529,544,550,552,555,562,588,591,626,640,648,660,661,676,683,719,724,727,748,750,753,759,762,785,787,791,798,811,827,872,886,918,935,936,947,948,951,968,970,974,989,996,1006 +0416_00002 49,117,134,144,153,178,270,281,335,533,550,620,626,632,640,655,670,676,721,733,786,844,847,947,948,968,970 +0416_00003 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1,4,15,120,134,151,194,209,211,220,295,313,326,347,368,376,402,405,515,549,601,622,653,654,705,778,819,823,829,867,898,938,948,959,968,983,1022 +0416_00008 20,29,37,53,68,72,77,93,134,141,163,261,298,304,330,353,354,361,508,515,550,551,578,620,626,637,640,676,712,713,727,733,741,763,825,850,947,952,955,968 +0416_00009 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 +0416_00010 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 +0416_00011 4,20,94,95,134,141,148,177,188,201,226,268,304,347,353,362,469,508,510,515,549,550,551,626,640,666,705,712,727,735,778,825,850,858,931,948,968,990,999 +0416_00012 20,72,94,134,141,177,188,261,304,469,508,510,550,551,620,626,640,676,712,720,727,733,741,763,825,850,947,968 +0416_00013 3,8,14,15,20,26,30,60,73,89,94,134,135,139,151,153,154,161,167,169,170,184,185,193,198,220,222,238,244,245,260,267,285,287,289,321,326,347,348,363,390,422,423,425,435,461,467,479,494,499,508,513,526,540,556,562,570,608,609,626,635,636,640,642,651,656,677,689,696,698,710,711,719,727,733,760,770,772,790,804,805,819,822,831,838,872,878,883,885,915,916,922,934,936,938,948,956,963,965,968,974,978,980,995,1006,1009,1010,1014,1022 +0416_00014 8,14,15,20,26,27,30,34,35,44,60,80,89,94,134,139,151,153,154,161,170,173,174,193,210,215,220,222,238,252,260,267,274,282,285,289,311,320,323,326,327,330,334,346,347,348,363,369,377,390,399,425,435,461,467,473,477,479,482,494,495,499,508,562,565,572,604,608,626,630,635,636,651,656,669,674,677,690,693,699,712,719,725,727,734,747,755,760,769,770,772,787,791,804,805,807,819,822,831,832,852,857,863,872,883,915,916,936,938,939,948,956,964,968,974,980,995,1009,1010,1014,1022 +0416_00015 8,14,15,20,26,27,30,34,44,60,73,80,89,94,134,139,151,153,154,161,170,173,174,193,210,215,220,222,238,240,252,260,267,274,282,285,289,311,323,326,327,330,334,346,347,348,363,369,377,390,399,425,435,461,467,473,479,482,494,495,499,508,562,565,572,576,604,608,626,630,635,636,651,656,660,669,674,677,690,693,699,712,719,725,727,734,747,755,760,769,770,772,787,791,804,805,807,819,822,831,832,852,857,872,883,915,916,936,938,948,956,964,968,974,980,995,1009,1010,1014,1022 +0416_00016 15,29,33,83,114,126,134,204,245,256,272,290,335,364,461,499,508,515,532,548,550,620,626,640,654,663,676,694,717,733,756,759,782,801,827,917,925,927,936,947,950,968,1006 +0416_00017 15,16,17,33,83,89,114,134,245,256,260,290,335,347,353,364,394,435,461,481,505,508,515,523,529,549,550,560,626,640,661,666,676,683,717,750,759,778,801,812,826,827,874,918,925,936,947,948,950,958,968,980 +0416_00018 15,16,17,26,73,89,93,131,134,138,144,153,170,220,245,303,311,326,327,330,335,346,347,353,369,379,435,438,461,472,473,500,505,508,514,515,527,529,550,562,597,626,640,660,661,676,683,705,709,719,724,748,750,753,759,787,790,791,797,798,811,827,835,905,918,922,935,936,947,968,970,974,1006,1007 +0416_00019 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 +0416_00020 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 +0416_00021 15,29,33,83,114,126,134,204,245,256,260,272,290,335,347,364,461,481,505,508,515,532,548,549,550,626,640,654,666,676,694,717,756,759,778,782,801,812,827,917,925,927,936,947,948,950,958,968,980,1006 +0416_00022 7,42,55,73,77,89,92,93,134,139,153,223,245,259,272,311,326,327,328,330,335,341,369,371,374,393,417,429,446,460,461,499,508,513,550,553,562,570,573,587,601,617,619,620,626,640,676,683,719,733,746,747,748,783,791,860,877,894,899,921,936,941,947,968,974,978,992,1016 +0416_00023 9,15,30,54,73,89,92,134,153,158,159,167,168,223,226,245,284,295,311,326,327,328,330,335,353,359,361,369,374,381,384,438,446,461,476,508,513,515,550,554,562,569,570,573,587,617,626,640,683,711,719,748,772,783,791,816,836,860,889,894,899,921,936,941,968,970,974,978,992,1004 +0416_00024 9,15,54,73,89,92,134,139,153,158,167,168,200,223,245,284,295,311,326,327,328,330,335,353,369,374,384,438,446,461,499,508,513,515,550,554,562,569,570,573,587,617,619,620,626,640,676,683,711,719,733,748,783,791,816,860,889,894,899,921,936,941,947,968,974,978,992,1004,1016 +0416_00025 9,15,17,134,139,200,223,243,245,335,353,438,446,461,499,508,513,515,529,550,554,570,573,619,620,626,640,661,676,683,733,736,748,750,759,766,827,899,935,936,947,968,978,997,1016 +0416_00026 14,15,58,89,106,134,175,226,237,245,320,332,371,438,444,453,508,524,547,606,650,662,663,686,702,772,836,929,947,948,1018 +0416_00027 10,14,15,49,76,89,134,153,175,199,207,237,245,264,320,371,438,453,508,524,540,570,640,658,662,663,677,686,694,741,764,772,794,802,816,836,881,948,953,978,1006 +0416_00028 42,74,134,153,173,192,226,245,274,328,353,400,434,437,452,459,461,465,466,508,524,544,550,566,568,626,640,657,714,717,748,933,968,997 +0416_00029 4,15,54,134,167,192,201,245,274,301,303,347,353,397,400,452,461,508,515,544,549,566,568,604,626,640,674,689,705,743,748,778,839,845,944,948,968,1001,1016 +0416_00030 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 +0416_00031 15,16,17,21,73,89,118,131,134,138,144,153,170,195,220,245,303,311,326,327,330,335,346,347,350,353,369,419,435,438,461,472,473,500,505,508,514,515,529,550,562,588,591,597,626,640,648,660,661,676,683,705,709,719,724,748,750,753,759,787,790,791,798,811,827,872,905,918,935,936,947,968,970,974,996,1006 +0416_00032 15,17,44,73,89,129,134,206,226,245,264,282,334,353,362,369,381,405,444,461,476,503,508,515,529,534,540,550,575,624,626,636,637,640,657,661,676,683,735,750,759,796,844,904,947,962,968,979,991 +0416_00033 13,15,44,68,73,89,111,128,129,134,200,206,245,259,260,264,268,269,282,316,334,347,353,362,405,425,461,505,508,515,534,540,549,550,575,620,624,626,640,657,661,676,683,733,778,796,827,947,948,951,962,968,1023 +0416_00034 9,15,41,73,89,92,134,139,153,158,168,170,174,193,200,220,223,245,254,311,326,327,328,330,335,346,347,369,374,381,435,438,446,449,461,473,499,508,513,515,550,554,562,570,573,587,597,617,619,620,626,640,660,676,681,683,705,711,719,724,733,748,780,783,787,790,791,792,860,894,899,905,921,936,941,947,968,974,978,992,1016 +0416_00035 9,15,34,73,89,95,134,139,153,158,167,170,193,200,220,223,245,252,311,326,327,328,330,335,346,347,369,435,438,446,461,473,499,508,510,513,515,550,554,562,570,573,597,619,620,626,640,660,676,683,705,711,719,724,733,748,787,790,791,792,795,899,905,936,947,965,968,970,974,978,1014,1016 +0416_00036 15,21,35,89,128,134,170,195,210,215,219,220,245,260,299,311,316,320,330,335,347,350,353,395,419,435,438,442,461,464,473,481,486,499,500,508,515,550,562,620,626,628,640,648,661,676,683,687,697,701,719,724,727,733,741,748,753,780,793,798,827,863,872,918,936,947,948,968,974,996 +0416_00037 15,16,17,21,73,89,126,134,153,154,170,173,195,219,220,240,245,260,311,326,327,330,335,346,347,350,353,369,395,419,435,438,448,461,467,478,499,500,508,515,529,550,562,576,608,620,626,640,648,651,660,661,676,683,719,733,734,748,750,754,759,760,770,780,787,791,798,804,827,872,883,918,935,936,947,968,974,996,1006 +0416_00038 13,15,16,17,21,35,89,134,153,170,195,203,210,215,219,220,245,246,260,284,311,320,326,327,330,335,336,347,350,353,394,395,419,435,438,461,467,477,499,500,508,515,529,550,562,597,608,620,626,640,648,651,661,676,683,719,724,727,733,748,750,753,759,780,787,791,798,804,827,863,872,914,918,935,936,939,947,948,968,974,996,1001,1006,1017 +0416_00039 15,16,17,21,35,89,110,118,134,153,170,195,210,215,220,226,245,260,269,311,320,330,335,336,347,350,353,361,369,381,392,399,419,435,438,461,473,476,486,500,508,512,515,529,547,550,555,562,579,588,591,626,640,648,660,661,676,683,719,724,727,734,748,750,753,759,785,787,791,798,811,816,827,863,872,918,935,936,947,948,968,970,974,994,996,1006 +0416_00040 4,15,16,17,21,35,89,110,118,134,153,170,195,201,210,215,220,226,245,260,269,272,311,320,330,335,336,347,350,353,369,385,392,399,419,435,438,461,473,486,500,508,512,515,529,547,549,550,555,562,579,591,626,640,648,660,661,662,666,676,683,705,707,719,724,727,734,748,750,753,759,778,785,787,791,798,811,816,827,858,863,872,918,935,936,947,948,968,974,979,994,996,1006 +0416_00041 15,30,42,44,45,73,89,92,129,134,153,170,220,226,245,282,311,326,327,328,330,346,347,348,353,366,369,380,381,393,400,427,435,444,461,473,476,497,503,508,515,522,534,540,550,562,575,597,626,636,637,640,654,657,660,690,705,709,719,724,772,787,790,791,844,884,905,919,936,968,974,1001 +0416_00042 13,15,44,68,73,89,128,129,134,153,170,200,206,220,245,260,264,268,269,282,299,311,316,326,327,330,334,346,347,353,362,369,405,435,461,473,486,504,508,515,534,540,550,562,575,597,620,624,626,628,640,657,660,661,676,683,701,719,724,733,787,791,793,796,827,882,936,947,962,968,974,1023 +0416_00043 4,60,129,133,134,160,238,278,284,304,328,347,508,514,515,549,551,578,626,627,628,640,705,778,825,850,856,881,931,948,968,971 +0416_00044 20,28,83,94,96,107,134,153,207,214,231,244,247,248,261,272,285,349,366,372,380,383,389,479,480,487,503,508,512,516,520,522,530,550,602,603,626,654,662,673,684,714,727,739,752,762,778,786,797,812,893,896,968,978 +0416_00045 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 +0416_00046 17,19,49,134,153,178,226,268,270,281,366,419,472,496,515,550,620,626,640,676,715,733,776,786,900,946,947,968,970 +0416_00047 20,21,68,73,89,93,134,141,148,153,163,170,209,220,226,298,304,311,322,326,327,328,330,346,347,353,354,366,369,371,381,430,431,435,454,461,473,476,508,515,550,551,562,596,597,598,626,637,640,660,705,709,712,719,724,727,735,745,787,790,791,825,850,905,908,936,966,968,974,1014 +0416_00048 9,15,17,30,73,89,131,134,138,153,170,220,223,243,245,303,311,326,327,330,335,346,347,353,359,369,385,435,438,446,461,472,473,505,508,513,515,529,550,554,562,570,573,597,626,640,660,661,676,683,705,709,719,724,736,748,750,759,766,772,783,787,790,791,827,899,905,935,936,947,968,970,974,978,997 +0416_00049 7,14,20,94,107,118,141,153,207,231,242,250,284,285,301,303,366,481,508,516,530,594,602,626,627,635,673,682,690,727,739,757,881,915,948,984,1015 +0416_00050 17,72,73,83,89,126,134,139,142,153,170,220,231,239,265,277,311,326,327,328,330,335,336,342,346,347,353,369,400,435,438,440,461,473,476,512,515,521,553,562,592,597,616,622,626,640,648,656,660,661,676,677,682,705,719,724,752,787,790,791,794,905,936,947,961,968,970,974,983 +0416_00051 17,43,72,73,83,89,113,126,134,139,142,153,154,170,173,220,226,237,239,240,260,265,277,311,326,327,330,335,336,342,346,347,353,361,369,381,400,435,438,440,461,467,476,507,512,515,521,550,553,562,576,608,616,622,626,640,651,660,665,676,677,682,705,719,734,754,760,770,775,787,791,804,883,905,936,947,968,970,974,983 +0416_00052 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 +0416_00053 17,43,72,73,83,89,126,134,139,142,153,170,220,226,237,239,265,277,311,326,327,330,335,336,342,346,347,353,361,369,381,400,435,438,440,461,473,476,507,512,515,521,550,553,562,597,616,622,626,640,660,665,676,677,682,705,719,724,775,787,790,791,905,936,947,961,968,970,974,983 +0416_00054 7,21,30,42,55,73,77,89,92,93,134,153,159,223,226,245,259,272,311,326,327,328,330,335,341,353,359,361,369,371,374,381,393,429,446,461,476,508,513,515,550,553,562,570,573,587,601,617,626,640,683,719,746,747,748,783,791,836,860,877,894,899,921,936,941,968,970,974,978,992 +0416_00055 17,72,73,77,83,89,126,134,139,142,153,170,220,239,240,265,277,311,326,327,330,335,336,342,346,347,353,369,400,435,438,440,461,473,499,502,512,515,521,550,553,562,597,616,620,622,626,640,660,676,677,682,705,719,724,733,787,790,791,876,905,936,947,961,968,974,983 +0416_00056 15,21,35,89,110,118,128,134,153,170,195,210,215,219,220,245,260,299,311,316,320,330,335,336,347,350,353,369,392,395,399,419,435,438,442,461,464,473,486,499,500,508,512,515,547,550,555,562,579,620,626,628,640,648,660,661,676,683,687,697,701,719,724,727,733,734,741,748,753,780,785,787,791,793,798,816,827,863,872,918,936,947,948,968,974,994,996 +0416_00057 42,58,73,75,83,89,92,111,114,134,153,201,226,245,256,275,290,311,326,327,330,335,342,353,364,369,374,378,379,461,499,508,532,550,562,587,617,620,626,640,654,663,676,694,717,719,733,783,791,812,827,853,860,865,918,921,936,941,947,950,968,971,974,985,992,1013 +0416_00058 7,42,55,73,77,89,92,93,134,139,153,223,245,259,272,311,326,327,328,330,335,341,369,371,374,393,429,446,460,461,499,508,513,550,553,562,570,573,587,601,617,619,620,626,640,676,683,719,733,746,747,748,783,791,860,877,894,899,921,936,941,947,968,974,978,992,1016 +0416_00059 15,20,44,73,81,85,89,116,118,121,134,151,153,170,226,230,240,258,260,274,284,300,311,326,327,330,339,346,347,369,396,420,435,461,471,473,508,549,557,562,590,616,626,651,660,667,716,719,727,736,744,751,787,791,804,814,833,840,852,864,869,882,900,936,948,950,968,974,977 +0416_00060 15,21,35,73,89,118,128,134,153,170,195,210,215,219,220,245,260,299,311,316,320,326,327,330,335,346,347,350,353,369,395,419,435,438,442,461,464,473,486,499,500,508,515,550,562,597,620,626,628,640,648,660,661,676,683,687,697,701,719,724,727,733,741,748,753,780,787,791,793,798,827,863,872,918,936,947,948,968,974,996 +0416_00061 32,76,134,136,139,223,245,323,335,339,345,364,434,451,452,461,499,508,513,533,547,550,552,594,596,609,619,620,626,640,647,676,733,748,753,806,847,853,934,936,947,968,971,998 +0416_00062 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 +0416_00063 12,38,42,73,89,134,153,170,195,220,226,245,269,277,295,311,326,327,330,335,346,347,353,361,369,381,435,461,473,476,508,515,550,562,586,597,626,640,644,660,661,683,719,724,744,748,753,762,787,791,797,798,803,805,810,811,827,835,840,901,922,927,936,948,949,968,970,974,1007,1016 +0416_00064 15,16,17,21,35,54,73,89,126,134,153,154,170,195,215,220,226,240,245,260,269,311,326,327,330,335,346,347,350,353,361,363,369,381,419,435,438,448,461,467,476,500,508,515,529,550,562,565,576,588,591,608,626,640,648,651,660,661,676,683,719,727,748,750,759,760,770,787,791,798,804,811,827,863,872,883,918,935,936,947,948,968,970,974,996,1006 +0416_00065 4,5,15,16,17,21,89,134,153,158,170,195,209,220,226,245,269,330,335,347,350,353,361,369,381,419,435,438,461,476,500,508,515,529,550,588,591,626,640,648,661,676,683,711,712,719,748,750,759,782,798,804,811,813,827,836,849,872,887,918,935,936,938,947,968,970,993,996,1006 +0416_00066 4,20,47,133,134,284,328,347,458,508,515,549,565,626,640,705,727,762,778,800,856,882,897,927,943,948,968 +0416_00067 1,7,15,42,60,69,89,104,134,144,152,169,175,181,194,201,204,230,254,261,290,325,335,347,372,374,394,402,422,445,461,501,508,515,524,532,549,550,622,626,633,642,666,686,687,722,769,783,784,834,844,867,908,910,941,943,948,961,966,968,973,974,986,1012,1022 +0416_00068 11,13,15,25,26,35,39,44,53,60,73,83,85,89,91,99,102,107,111,115,134,144,146,153,170,173,190,210,214,215,222,240,246,252,260,261,269,274,280,285,288,311,320,323,326,327,330,332,336,343,346,347,369,381,384,400,426,435,456,461,467,473,477,478,492,494,499,514,517,524,527,538,540,547,562,566,576,579,592,596,603,608,626,651,660,672,678,685,694,704,719,727,728,739,740,746,757,772,780,782,786,787,791,804,822,832,863,873,890,896,917,936,939,948,950,964,968,974,993,1004,1020 +0416_00069 4,15,54,134,137,151,192,193,245,274,301,347,400,452,461,508,515,544,549,566,568,674,705,719,743,748,778,839,845,893,948,958,968,1001,1016 +0416_00070 11,13,15,25,26,35,39,44,53,60,83,89,91,98,99,102,111,115,134,138,144,146,153,170,173,210,214,215,222,227,252,260,261,269,274,280,285,288,311,314,320,323,326,330,332,343,347,381,384,385,392,395,400,426,435,439,456,461,467,473,477,478,492,494,499,514,517,524,538,540,547,562,566,592,596,603,608,626,651,672,685,704,719,727,728,739,740,746,757,760,770,772,780,782,786,787,791,804,822,832,863,873,890,896,917,936,939,948,950,964,968,974,993,1004,1020 +0416_00071 15,26,35,89,93,98,128,134,170,210,215,220,245,260,299,311,316,320,326,335,347,350,353,379,435,438,442,459,461,464,473,486,499,500,508,515,550,562,620,626,628,640,661,676,683,687,697,701,719,724,727,733,741,748,780,793,797,798,827,835,863,918,922,936,947,948,968,974,1007 +0416_00072 9,15,17,30,134,159,223,226,243,245,335,353,359,361,369,381,438,446,461,476,508,513,515,529,550,554,570,573,626,640,661,676,683,736,748,750,759,766,772,827,836,899,935,936,947,968,970,978,997 +0416_00073 15,33,73,83,89,114,128,134,153,170,220,245,256,260,290,299,311,316,326,327,330,335,346,347,353,364,369,394,435,442,461,473,481,486,505,508,515,549,550,560,562,597,626,628,640,660,661,666,683,701,717,719,724,778,787,791,793,801,812,826,827,864,882,893,918,925,936,948,950,958,968,974,980 +0416_00074 13,15,17,44,68,73,89,129,134,206,245,264,268,269,282,334,353,362,405,461,508,515,529,534,540,550,575,620,624,626,640,657,661,676,683,733,735,750,759,796,827,947,962,968,979,991 +0416_00075 13,15,29,44,68,73,86,89,92,96,134,145,211,245,282,348,354,362,380,421,422,428,461,477,487,508,515,534,540,550,575,592,626,640,654,657,659,676,689,690,763,903,947,968,974,991,1010 diff --git a/processed_data/0416/0416_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0416/0416_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..7513d96b9 --- /dev/null +++ b/processed_data/0416/0416_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,76 @@ +id bits.on +0416_00001 1,15,16,17,20,21,39,89,118,134,153,170,195,220,226,245,269,330,335,347,350,353,361,369,381,399,419,435,438,461,473,476,500,508,515,529,544,550,552,555,562,588,591,626,640,648,660,661,676,683,719,724,727,748,750,753,759,762,785,787,791,798,811,827,872,886,918,935,936,947,948,951,968,970,974,989,996,1006 +0416_00002 49,117,134,144,153,178,270,281,335,533,550,620,626,632,640,655,670,676,721,733,786,844,847,947,948,968,970 +0416_00003 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 +0416_00004 4,20,94,133,134,141,160,177,188,238,284,304,328,347,349,368,469,508,510,515,549,551,626,640,705,727,778,825,850,856,931,948,968 +0416_00005 4,60,129,134,148,201,226,278,304,347,353,362,508,514,515,549,550,578,626,627,640,666,705,712,735,764,778,825,850,858,881,931,948,968,990,999 +0416_00006 4,9,15,30,35,89,98,110,128,134,153,170,197,210,215,220,223,243,245,260,299,303,311,316,320,335,336,347,353,359,369,385,392,399,435,438,446,461,469,473,486,508,512,513,515,547,549,550,554,555,562,570,573,579,618,626,628,640,660,661,683,687,701,705,709,719,724,727,734,736,748,772,778,783,785,787,791,793,816,827,863,882,899,936,948,968,970,974,978,994,1017 +0416_00007 1,4,15,120,134,151,194,209,211,220,295,313,326,347,368,376,402,405,515,549,601,622,653,654,705,778,819,823,829,867,898,938,948,959,968,983,1022 +0416_00008 20,29,37,53,68,72,77,93,134,141,163,261,298,304,330,353,354,361,508,515,550,551,578,620,626,637,640,676,712,713,727,733,741,763,825,850,947,952,955,968 +0416_00009 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 +0416_00010 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 +0416_00011 4,20,94,95,134,141,148,177,188,201,226,268,304,347,353,362,469,508,510,515,549,550,551,626,640,666,705,712,727,735,778,825,850,858,931,948,968,990,999 +0416_00012 20,72,94,134,141,177,188,261,304,469,508,510,550,551,620,626,640,676,712,720,727,733,741,763,825,850,947,968 +0416_00013 3,8,14,15,20,26,30,60,73,89,94,134,135,139,151,153,154,161,167,169,170,184,185,193,198,220,222,238,244,245,260,267,285,287,289,321,326,347,348,363,390,422,423,425,435,461,467,479,494,499,508,513,526,540,556,562,570,608,609,626,635,636,640,642,651,656,677,689,696,698,710,711,719,727,733,760,770,772,790,804,805,819,822,831,838,872,878,883,885,915,916,922,934,936,938,948,956,963,965,968,974,978,980,995,1006,1009,1010,1014,1022 +0416_00014 8,14,15,20,26,27,30,34,35,44,60,80,89,94,134,139,151,153,154,161,170,173,174,193,210,215,220,222,238,252,260,267,274,282,285,289,311,320,323,326,327,330,334,346,347,348,363,369,377,390,399,425,435,461,467,473,477,479,482,494,495,499,508,562,565,572,604,608,626,630,635,636,651,656,669,674,677,690,693,699,712,719,725,727,734,747,755,760,769,770,772,787,791,804,805,807,819,822,831,832,852,857,863,872,883,915,916,936,938,939,948,956,964,968,974,980,995,1009,1010,1014,1022 +0416_00015 8,14,15,20,26,27,30,34,44,60,73,80,89,94,134,139,151,153,154,161,170,173,174,193,210,215,220,222,238,240,252,260,267,274,282,285,289,311,323,326,327,330,334,346,347,348,363,369,377,390,399,425,435,461,467,473,479,482,494,495,499,508,562,565,572,576,604,608,626,630,635,636,651,656,660,669,674,677,690,693,699,712,719,725,727,734,747,755,760,769,770,772,787,791,804,805,807,819,822,831,832,852,857,872,883,915,916,936,938,948,956,964,968,974,980,995,1009,1010,1014,1022 +0416_00016 15,29,33,83,114,126,134,204,245,256,272,290,335,364,461,499,508,515,532,548,550,620,626,640,654,663,676,694,717,733,756,759,782,801,827,917,925,927,936,947,950,968,1006 +0416_00017 15,16,17,33,83,89,114,134,245,256,260,290,335,347,353,364,394,435,461,481,505,508,515,523,529,549,550,560,626,640,661,666,676,683,717,750,759,778,801,812,826,827,874,918,925,936,947,948,950,958,968,980 +0416_00018 15,16,17,26,73,89,93,131,134,138,144,153,170,220,245,303,311,326,327,330,335,346,347,353,369,379,435,438,461,472,473,500,505,508,514,515,527,529,550,562,597,626,640,660,661,676,683,705,709,719,724,748,750,753,759,787,790,791,797,798,811,827,835,905,918,922,935,936,947,968,970,974,1006,1007 +0416_00019 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 +0416_00020 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 +0416_00021 15,29,33,83,114,126,134,204,245,256,260,272,290,335,347,364,461,481,505,508,515,532,548,549,550,626,640,654,666,676,694,717,756,759,778,782,801,812,827,917,925,927,936,947,948,950,958,968,980,1006 +0416_00022 7,42,55,73,77,89,92,93,134,139,153,223,245,259,272,311,326,327,328,330,335,341,369,371,374,393,417,429,446,460,461,499,508,513,550,553,562,570,573,587,601,617,619,620,626,640,676,683,719,733,746,747,748,783,791,860,877,894,899,921,936,941,947,968,974,978,992,1016 +0416_00023 9,15,30,54,73,89,92,134,153,158,159,167,168,223,226,245,284,295,311,326,327,328,330,335,353,359,361,369,374,381,384,438,446,461,476,508,513,515,550,554,562,569,570,573,587,617,626,640,683,711,719,748,772,783,791,816,836,860,889,894,899,921,936,941,968,970,974,978,992,1004 +0416_00024 9,15,54,73,89,92,134,139,153,158,167,168,200,223,245,284,295,311,326,327,328,330,335,353,369,374,384,438,446,461,499,508,513,515,550,554,562,569,570,573,587,617,619,620,626,640,676,683,711,719,733,748,783,791,816,860,889,894,899,921,936,941,947,968,974,978,992,1004,1016 +0416_00025 9,15,17,134,139,200,223,243,245,335,353,438,446,461,499,508,513,515,529,550,554,570,573,619,620,626,640,661,676,683,733,736,748,750,759,766,827,899,935,936,947,968,978,997,1016 +0416_00026 14,15,58,89,106,134,175,226,237,245,320,332,371,438,444,453,508,524,547,606,650,662,663,686,702,772,836,929,947,948,1018 +0416_00027 10,14,15,49,76,89,134,153,175,199,207,237,245,264,320,371,438,453,508,524,540,570,640,658,662,663,677,686,694,741,764,772,794,802,816,836,881,948,953,978,1006 +0416_00028 42,74,134,153,173,192,226,245,274,328,353,400,434,437,452,459,461,465,466,508,524,544,550,566,568,626,640,657,714,717,748,933,968,997 +0416_00029 4,15,54,134,167,192,201,245,274,301,303,347,353,397,400,452,461,508,515,544,549,566,568,604,626,640,674,689,705,743,748,778,839,845,944,948,968,1001,1016 +0416_00030 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 +0416_00031 15,16,17,21,73,89,118,131,134,138,144,153,170,195,220,245,303,311,326,327,330,335,346,347,350,353,369,419,435,438,461,472,473,500,505,508,514,515,529,550,562,588,591,597,626,640,648,660,661,676,683,705,709,719,724,748,750,753,759,787,790,791,798,811,827,872,905,918,935,936,947,968,970,974,996,1006 +0416_00032 15,17,44,73,89,129,134,206,226,245,264,282,334,353,362,369,381,405,444,461,476,503,508,515,529,534,540,550,575,624,626,636,637,640,657,661,676,683,735,750,759,796,844,904,947,962,968,979,991 +0416_00033 13,15,44,68,73,89,111,128,129,134,200,206,245,259,260,264,268,269,282,316,334,347,353,362,405,425,461,505,508,515,534,540,549,550,575,620,624,626,640,657,661,676,683,733,778,796,827,947,948,951,962,968,1023 +0416_00034 9,15,41,73,89,92,134,139,153,158,168,170,174,193,200,220,223,245,254,311,326,327,328,330,335,346,347,369,374,381,435,438,446,449,461,473,499,508,513,515,550,554,562,570,573,587,597,617,619,620,626,640,660,676,681,683,705,711,719,724,733,748,780,783,787,790,791,792,860,894,899,905,921,936,941,947,968,974,978,992,1016 +0416_00035 9,15,34,73,89,95,134,139,153,158,167,170,193,200,220,223,245,252,311,326,327,328,330,335,346,347,369,435,438,446,461,473,499,508,510,513,515,550,554,562,570,573,597,619,620,626,640,660,676,683,705,711,719,724,733,748,787,790,791,792,795,899,905,936,947,965,968,970,974,978,1014,1016 +0416_00036 15,21,35,89,128,134,170,195,210,215,219,220,245,260,299,311,316,320,330,335,347,350,353,395,419,435,438,442,461,464,473,481,486,499,500,508,515,550,562,620,626,628,640,648,661,676,683,687,697,701,719,724,727,733,741,748,753,780,793,798,827,863,872,918,936,947,948,968,974,996 +0416_00037 15,16,17,21,73,89,126,134,153,154,170,173,195,219,220,240,245,260,311,326,327,330,335,346,347,350,353,369,395,419,435,438,448,461,467,478,499,500,508,515,529,550,562,576,608,620,626,640,648,651,660,661,676,683,719,733,734,748,750,754,759,760,770,780,787,791,798,804,827,872,883,918,935,936,947,968,974,996,1006 +0416_00038 13,15,16,17,21,35,89,134,153,170,195,203,210,215,219,220,245,246,260,284,311,320,326,327,330,335,336,347,350,353,394,395,419,435,438,461,467,477,499,500,508,515,529,550,562,597,608,620,626,640,648,651,661,676,683,719,724,727,733,748,750,753,759,780,787,791,798,804,827,863,872,914,918,935,936,939,947,948,968,974,996,1001,1006,1017 +0416_00039 15,16,17,21,35,89,110,118,134,153,170,195,210,215,220,226,245,260,269,311,320,330,335,336,347,350,353,361,369,381,392,399,419,435,438,461,473,476,486,500,508,512,515,529,547,550,555,562,579,588,591,626,640,648,660,661,676,683,719,724,727,734,748,750,753,759,785,787,791,798,811,816,827,863,872,918,935,936,947,948,968,970,974,994,996,1006 +0416_00040 4,15,16,17,21,35,89,110,118,134,153,170,195,201,210,215,220,226,245,260,269,272,311,320,330,335,336,347,350,353,369,385,392,399,419,435,438,461,473,486,500,508,512,515,529,547,549,550,555,562,579,591,626,640,648,660,661,662,666,676,683,705,707,719,724,727,734,748,750,753,759,778,785,787,791,798,811,816,827,858,863,872,918,935,936,947,948,968,974,979,994,996,1006 +0416_00041 15,30,42,44,45,73,89,92,129,134,153,170,220,226,245,282,311,326,327,328,330,346,347,348,353,366,369,380,381,393,400,427,435,444,461,473,476,497,503,508,515,522,534,540,550,562,575,597,626,636,637,640,654,657,660,690,705,709,719,724,772,787,790,791,844,884,905,919,936,968,974,1001 +0416_00042 13,15,44,68,73,89,128,129,134,153,170,200,206,220,245,260,264,268,269,282,299,311,316,326,327,330,334,346,347,353,362,369,405,435,461,473,486,504,508,515,534,540,550,562,575,597,620,624,626,628,640,657,660,661,676,683,701,719,724,733,787,791,793,796,827,882,936,947,962,968,974,1023 +0416_00043 4,60,129,133,134,160,238,278,284,304,328,347,508,514,515,549,551,578,626,627,628,640,705,778,825,850,856,881,931,948,968,971 +0416_00044 20,28,83,94,96,107,134,153,207,214,231,244,247,248,261,272,285,349,366,372,380,383,389,479,480,487,503,508,512,516,520,522,530,550,602,603,626,654,662,673,684,714,727,739,752,762,778,786,797,812,893,896,968,978 +0416_00045 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 +0416_00046 17,19,49,134,153,178,226,268,270,281,366,419,472,496,515,550,620,626,640,676,715,733,776,786,900,946,947,968,970 +0416_00047 20,21,68,73,89,93,134,141,148,153,163,170,209,220,226,298,304,311,322,326,327,328,330,346,347,353,354,366,369,371,381,430,431,435,454,461,473,476,508,515,550,551,562,596,597,598,626,637,640,660,705,709,712,719,724,727,735,745,787,790,791,825,850,905,908,936,966,968,974,1014 +0416_00048 9,15,17,30,73,89,131,134,138,153,170,220,223,243,245,303,311,326,327,330,335,346,347,353,359,369,385,435,438,446,461,472,473,505,508,513,515,529,550,554,562,570,573,597,626,640,660,661,676,683,705,709,719,724,736,748,750,759,766,772,783,787,790,791,827,899,905,935,936,947,968,970,974,978,997 +0416_00049 7,14,20,94,107,118,141,153,207,231,242,250,284,285,301,303,366,481,508,516,530,594,602,626,627,635,673,682,690,727,739,757,881,915,948,984,1015 +0416_00050 17,72,73,83,89,126,134,139,142,153,170,220,231,239,265,277,311,326,327,328,330,335,336,342,346,347,353,369,400,435,438,440,461,473,476,512,515,521,553,562,592,597,616,622,626,640,648,656,660,661,676,677,682,705,719,724,752,787,790,791,794,905,936,947,961,968,970,974,983 +0416_00051 17,43,72,73,83,89,113,126,134,139,142,153,154,170,173,220,226,237,239,240,260,265,277,311,326,327,330,335,336,342,346,347,353,361,369,381,400,435,438,440,461,467,476,507,512,515,521,550,553,562,576,608,616,622,626,640,651,660,665,676,677,682,705,719,734,754,760,770,775,787,791,804,883,905,936,947,968,970,974,983 +0416_00052 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 +0416_00053 17,43,72,73,83,89,126,134,139,142,153,170,220,226,237,239,265,277,311,326,327,330,335,336,342,346,347,353,361,369,381,400,435,438,440,461,473,476,507,512,515,521,550,553,562,597,616,622,626,640,660,665,676,677,682,705,719,724,775,787,790,791,905,936,947,961,968,970,974,983 +0416_00054 7,21,30,42,55,73,77,89,92,93,134,153,159,223,226,245,259,272,311,326,327,328,330,335,341,353,359,361,369,371,374,381,393,429,446,461,476,508,513,515,550,553,562,570,573,587,601,617,626,640,683,719,746,747,748,783,791,836,860,877,894,899,921,936,941,968,970,974,978,992 +0416_00055 17,72,73,77,83,89,126,134,139,142,153,170,220,239,240,265,277,311,326,327,330,335,336,342,346,347,353,369,400,435,438,440,461,473,499,502,512,515,521,550,553,562,597,616,620,622,626,640,660,676,677,682,705,719,724,733,787,790,791,876,905,936,947,961,968,974,983 +0416_00056 15,21,35,89,110,118,128,134,153,170,195,210,215,219,220,245,260,299,311,316,320,330,335,336,347,350,353,369,392,395,399,419,435,438,442,461,464,473,486,499,500,508,512,515,547,550,555,562,579,620,626,628,640,648,660,661,676,683,687,697,701,719,724,727,733,734,741,748,753,780,785,787,791,793,798,816,827,863,872,918,936,947,948,968,974,994,996 +0416_00057 42,58,73,75,83,89,92,111,114,134,153,201,226,245,256,275,290,311,326,327,330,335,342,353,364,369,374,378,379,461,499,508,532,550,562,587,617,620,626,640,654,663,676,694,717,719,733,783,791,812,827,853,860,865,918,921,936,941,947,950,968,971,974,985,992,1013 +0416_00058 7,42,55,73,77,89,92,93,134,139,153,223,245,259,272,311,326,327,328,330,335,341,369,371,374,393,429,446,460,461,499,508,513,550,553,562,570,573,587,601,617,619,620,626,640,676,683,719,733,746,747,748,783,791,860,877,894,899,921,936,941,947,968,974,978,992,1016 +0416_00059 15,20,44,73,81,85,89,116,118,121,134,151,153,170,226,230,240,258,260,274,284,300,311,326,327,330,339,346,347,369,396,420,435,461,471,473,508,549,557,562,590,616,626,651,660,667,716,719,727,736,744,751,787,791,804,814,833,840,852,864,869,882,900,936,948,950,968,974,977 +0416_00060 15,21,35,73,89,118,128,134,153,170,195,210,215,219,220,245,260,299,311,316,320,326,327,330,335,346,347,350,353,369,395,419,435,438,442,461,464,473,486,499,500,508,515,550,562,597,620,626,628,640,648,660,661,676,683,687,697,701,719,724,727,733,741,748,753,780,787,791,793,798,827,863,872,918,936,947,948,968,974,996 +0416_00061 32,76,134,136,139,223,245,323,335,339,345,364,434,451,452,461,499,508,513,533,547,550,552,594,596,609,619,620,626,640,647,676,733,748,753,806,847,853,934,936,947,968,971,998 +0416_00062 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 +0416_00063 12,38,42,73,89,134,153,170,195,220,226,245,269,277,295,311,326,327,330,335,346,347,353,361,369,381,435,461,473,476,508,515,550,562,586,597,626,640,644,660,661,683,719,724,744,748,753,762,787,791,797,798,803,805,810,811,827,835,840,901,922,927,936,948,949,968,970,974,1007,1016 +0416_00064 15,16,17,21,35,54,73,89,126,134,153,154,170,195,215,220,226,240,245,260,269,311,326,327,330,335,346,347,350,353,361,363,369,381,419,435,438,448,461,467,476,500,508,515,529,550,562,565,576,588,591,608,626,640,648,651,660,661,676,683,719,727,748,750,759,760,770,787,791,798,804,811,827,863,872,883,918,935,936,947,948,968,970,974,996,1006 +0416_00065 4,5,15,16,17,21,89,134,153,158,170,195,209,220,226,245,269,330,335,347,350,353,361,369,381,419,435,438,461,476,500,508,515,529,550,588,591,626,640,648,661,676,683,711,712,719,748,750,759,782,798,804,811,813,827,836,849,872,887,918,935,936,938,947,968,970,993,996,1006 +0416_00066 4,20,47,133,134,284,328,347,458,508,515,549,565,626,640,705,727,762,778,800,856,882,897,927,943,948,968 +0416_00067 1,7,15,42,60,69,89,104,134,144,152,169,175,181,194,201,204,230,254,261,290,325,335,347,372,374,394,402,422,445,461,501,508,515,524,532,549,550,622,626,633,642,666,686,687,722,769,783,784,834,844,867,908,910,941,943,948,961,966,968,973,974,986,1012,1022 +0416_00068 11,13,15,25,26,35,39,44,53,60,73,83,85,89,91,99,102,107,111,115,134,144,146,153,170,173,190,210,214,215,222,240,246,252,260,261,269,274,280,285,288,311,320,323,326,327,330,332,336,343,346,347,369,381,384,400,426,435,456,461,467,473,477,478,492,494,499,514,517,524,527,538,540,547,562,566,576,579,592,596,603,608,626,651,660,672,678,685,694,704,719,727,728,739,740,746,757,772,780,782,786,787,791,804,822,832,863,873,890,896,917,936,939,948,950,964,968,974,993,1004,1020 +0416_00069 4,15,54,134,137,151,192,193,245,274,301,347,400,452,461,508,515,544,549,566,568,674,705,719,743,748,778,839,845,893,948,958,968,1001,1016 +0416_00070 11,13,15,25,26,35,39,44,53,60,83,89,91,98,99,102,111,115,134,138,144,146,153,170,173,210,214,215,222,227,252,260,261,269,274,280,285,288,311,314,320,323,326,330,332,343,347,381,384,385,392,395,400,426,435,439,456,461,467,473,477,478,492,494,499,514,517,524,538,540,547,562,566,592,596,603,608,626,651,672,685,704,719,727,728,739,740,746,757,760,770,772,780,782,786,787,791,804,822,832,863,873,890,896,917,936,939,948,950,964,968,974,993,1004,1020 +0416_00071 15,26,35,89,93,98,128,134,170,210,215,220,245,260,299,311,316,320,326,335,347,350,353,379,435,438,442,459,461,464,473,486,499,500,508,515,550,562,620,626,628,640,661,676,683,687,697,701,719,724,727,733,741,748,780,793,797,798,827,835,863,918,922,936,947,948,968,974,1007 +0416_00072 9,15,17,30,134,159,223,226,243,245,335,353,359,361,369,381,438,446,461,476,508,513,515,529,550,554,570,573,626,640,661,676,683,736,748,750,759,766,772,827,836,899,935,936,947,968,970,978,997 +0416_00073 15,33,73,83,89,114,128,134,153,170,220,245,256,260,290,299,311,316,326,327,330,335,346,347,353,364,369,394,435,442,461,473,481,486,505,508,515,549,550,560,562,597,626,628,640,660,661,666,683,701,717,719,724,778,787,791,793,801,812,826,827,864,882,893,918,925,936,948,950,958,968,974,980 +0416_00074 13,15,17,44,68,73,89,129,134,206,245,264,268,269,282,334,353,362,405,461,508,515,529,534,540,550,575,620,624,626,640,657,661,676,683,733,735,750,759,796,827,947,962,968,979,991 +0416_00075 13,15,29,44,68,73,86,89,92,96,134,145,211,245,282,348,354,362,380,421,422,428,461,477,487,508,515,534,540,550,575,592,626,640,654,657,659,676,689,690,763,903,947,968,974,991,1010 diff --git a/processed_data/0416/0416_fingerprints_maccs_canonical_success.tsv b/processed_data/0416/0416_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..a8e079df4 --- /dev/null +++ b/processed_data/0416/0416_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,76 @@ +id bits.on +0416_00001 53,54,57,62,72,89,90,91,98,105,109,113,116,120,123,125,126,127,131,132,136,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0416_00002 74,85,86,93,100,111,113,115,116,122,127,139,143,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0416_00003 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 +0416_00004 72,89,93,99,113,123,126,127,131,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0416_00005 72,93,99,113,126,127,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0416_00006 53,54,57,62,72,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0416_00007 72,78,93,98,100,105,108,111,113,116,119,121,126,127,137,141,143,144,145,147,149,150,152,153,156,157,158,159,160,161,162,163,164,165 +0416_00008 53,89,99,113,125,127,131,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0416_00009 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165 +0416_00010 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0416_00011 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0416_00012 99,113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0416_00013 26,50,53,54,57,66,72,76,82,89,90,91,98,99,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0416_00014 26,50,53,54,57,66,72,74,76,82,89,90,91,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0416_00015 26,50,53,54,57,66,72,74,76,82,89,90,91,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0416_00016 57,62,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0416_00017 53,57,62,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0416_00018 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00019 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0416_00020 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 +0416_00021 57,62,89,93,98,105,113,125,126,127,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0416_00022 53,54,57,62,72,82,83,89,90,91,96,98,105,109,113,120,125,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00023 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00024 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00025 53,57,62,89,98,105,113,125,127,131,137,139,140,143,145,146,152,154,157,159,162,163,164,165 +0416_00026 79,82,83,85,90,91,92,95,96,98,100,105,110,111,117,118,120,121,122,127,128,129,132,136,137,138,142,143,147,148,151,153,154,156,158,159,161,163,164,165 +0416_00027 74,79,83,85,90,91,92,95,96,98,100,104,105,110,111,115,117,118,120,121,122,127,128,136,137,142,143,147,148,149,150,151,153,154,155,156,158,159,160,161,163,164,165 +0416_00028 54,57,72,89,98,105,113,123,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0416_00029 57,72,89,93,98,105,113,123,125,126,127,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0416_00030 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 +0416_00031 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00032 53,54,57,62,72,89,91,98,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0416_00033 57,62,89,91,93,98,105,113,125,126,127,131,132,137,139,140,143,144,145,146,152,154,157,159,160,162,163,164,165 +0416_00034 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00035 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 +0416_00036 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,137,139,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0416_00037 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00038 53,54,57,62,72,82,89,90,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0416_00039 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0416_00040 53,54,57,62,72,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0416_00041 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 +0416_00042 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 +0416_00043 72,89,93,99,113,126,127,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0416_00044 54,65,83,90,91,92,95,96,104,105,110,111,117,121,123,128,131,132,136,137,139,140,142,146,147,151,154,155,156,157,158,159,161,162,163,164,165 +0416_00045 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 +0416_00046 53,89,91,113,125,127,131,139,143,145,146,147,152,155,157,159,162,163,164,165 +0416_00047 53,54,57,72,82,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00048 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 +0416_00049 54,84,86,88,90,91,92,93,95,104,110,111,115,117,123,128,131,132,136,139,140,142,146,147,151,153,154,155,156,157,158,159,160,161,164 +0416_00050 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 +0416_00051 49,53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165 +0416_00052 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 +0416_00053 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 +0416_00054 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00055 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 +0416_00056 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0416_00057 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00058 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00059 50,53,54,57,72,76,82,89,90,91,93,96,98,99,105,109,120,123,126,127,128,129,131,132,137,138,139,140,143,145,146,150,152,153,154,155,157,159,160,163,164,165 +0416_00060 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0416_00061 57,62,89,98,105,113,127,131,137,139,140,143,144,145,146,152,154,157,159,162,163,164,165 +0416_00062 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 +0416_00063 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 +0416_00064 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0416_00065 53,54,57,62,72,89,90,91,98,104,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,157,159,162,163,164,165 +0416_00066 72,89,93,113,126,127,139,140,141,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0416_00067 19,28,57,72,75,83,85,86,89,93,95,96,98,100,105,109,111,113,115,116,120,121,122,123,125,126,127,137,138,140,143,144,145,146,147,148,149,152,153,156,157,158,159,160,161,162,163,164,165 +0416_00068 26,50,53,54,57,66,72,76,82,83,85,89,90,91,96,98,99,100,101,105,108,109,111,112,115,116,118,120,121,122,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,148,149,150,152,153,155,156,157,158,159,160,161,163,164,165 +0416_00069 57,72,89,93,98,105,113,123,125,126,127,137,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0416_00070 26,50,53,54,57,66,72,76,82,83,85,89,91,96,98,99,100,101,105,108,109,111,112,115,116,118,120,121,122,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,148,149,150,152,153,155,156,157,158,159,160,161,163,164,165 +0416_00071 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0416_00072 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 +0416_00073 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 +0416_00074 53,57,62,89,91,98,105,113,125,127,131,132,137,139,140,143,144,145,146,152,154,157,159,162,163,164,165 +0416_00075 57,62,89,98,105,113,125,127,132,137,139,143,144,145,146,152,154,157,159,162,163,164,165 diff --git a/processed_data/0416/0416_fingerprints_maccs_isomeric_success.tsv b/processed_data/0416/0416_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..a8e079df4 --- /dev/null +++ b/processed_data/0416/0416_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,76 @@ +id bits.on +0416_00001 53,54,57,62,72,89,90,91,98,105,109,113,116,120,123,125,126,127,131,132,136,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0416_00002 74,85,86,93,100,111,113,115,116,122,127,139,143,147,148,149,152,153,155,157,158,160,161,162,163,164,165 +0416_00003 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 +0416_00004 72,89,93,99,113,123,126,127,131,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0416_00005 72,93,99,113,126,127,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0416_00006 53,54,57,62,72,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0416_00007 72,78,93,98,100,105,108,111,113,116,119,121,126,127,137,141,143,144,145,147,149,150,152,153,156,157,158,159,160,161,162,163,164,165 +0416_00008 53,89,99,113,125,127,131,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0416_00009 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165 +0416_00010 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0416_00011 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0416_00012 99,113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0416_00013 26,50,53,54,57,66,72,76,82,89,90,91,98,99,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0416_00014 26,50,53,54,57,66,72,74,76,82,89,90,91,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0416_00015 26,50,53,54,57,66,72,74,76,82,89,90,91,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0416_00016 57,62,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0416_00017 53,57,62,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0416_00018 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00019 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0416_00020 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 +0416_00021 57,62,89,93,98,105,113,125,126,127,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0416_00022 53,54,57,62,72,82,83,89,90,91,96,98,105,109,113,120,125,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00023 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00024 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00025 53,57,62,89,98,105,113,125,127,131,137,139,140,143,145,146,152,154,157,159,162,163,164,165 +0416_00026 79,82,83,85,90,91,92,95,96,98,100,105,110,111,117,118,120,121,122,127,128,129,132,136,137,138,142,143,147,148,151,153,154,156,158,159,161,163,164,165 +0416_00027 74,79,83,85,90,91,92,95,96,98,100,104,105,110,111,115,117,118,120,121,122,127,128,136,137,142,143,147,148,149,150,151,153,154,155,156,158,159,160,161,163,164,165 +0416_00028 54,57,72,89,98,105,113,123,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0416_00029 57,72,89,93,98,105,113,123,125,126,127,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0416_00030 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 +0416_00031 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00032 53,54,57,62,72,89,91,98,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0416_00033 57,62,89,91,93,98,105,113,125,126,127,131,132,137,139,140,143,144,145,146,152,154,157,159,160,162,163,164,165 +0416_00034 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00035 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 +0416_00036 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,137,139,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0416_00037 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00038 53,54,57,62,72,82,89,90,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0416_00039 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0416_00040 53,54,57,62,72,89,90,91,93,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0416_00041 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 +0416_00042 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 +0416_00043 72,89,93,99,113,126,127,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0416_00044 54,65,83,90,91,92,95,96,104,105,110,111,117,121,123,128,131,132,136,137,139,140,142,146,147,151,154,155,156,157,158,159,161,162,163,164,165 +0416_00045 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 +0416_00046 53,89,91,113,125,127,131,139,143,145,146,147,152,155,157,159,162,163,164,165 +0416_00047 53,54,57,72,82,89,90,91,98,99,109,113,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00048 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 +0416_00049 54,84,86,88,90,91,92,93,95,104,110,111,115,117,123,128,131,132,136,139,140,142,146,147,151,153,154,155,156,157,158,159,160,161,164 +0416_00050 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 +0416_00051 49,53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,138,139,140,143,144,145,146,150,152,153,155,157,159,162,163,164,165 +0416_00052 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 +0416_00053 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 +0416_00054 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00055 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 +0416_00056 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +0416_00057 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00058 53,54,57,62,72,82,89,90,91,98,105,109,113,120,125,127,131,132,137,138,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0416_00059 50,53,54,57,72,76,82,89,90,91,93,96,98,99,105,109,120,123,126,127,128,129,131,132,137,138,139,140,143,145,146,150,152,153,154,155,157,159,160,163,164,165 +0416_00060 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0416_00061 57,62,89,98,105,113,127,131,137,139,140,143,144,145,146,152,154,157,159,162,163,164,165 +0416_00062 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 +0416_00063 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 +0416_00064 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0416_00065 53,54,57,62,72,89,90,91,98,104,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,157,159,162,163,164,165 +0416_00066 72,89,93,113,126,127,139,140,141,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0416_00067 19,28,57,72,75,83,85,86,89,93,95,96,98,100,105,109,111,113,115,116,120,121,122,123,125,126,127,137,138,140,143,144,145,146,147,148,149,152,153,156,157,158,159,160,161,162,163,164,165 +0416_00068 26,50,53,54,57,66,72,76,82,83,85,89,90,91,96,98,99,100,101,105,108,109,111,112,115,116,118,120,121,122,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,148,149,150,152,153,155,156,157,158,159,160,161,163,164,165 +0416_00069 57,72,89,93,98,105,113,123,125,126,127,137,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +0416_00070 26,50,53,54,57,66,72,76,82,83,85,89,91,96,98,99,100,101,105,108,109,111,112,115,116,118,120,121,122,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,148,149,150,152,153,155,156,157,158,159,160,161,163,164,165 +0416_00071 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0416_00072 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 +0416_00073 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 +0416_00074 53,57,62,89,91,98,105,113,125,127,131,132,137,139,140,143,144,145,146,152,154,157,159,162,163,164,165 +0416_00075 57,62,89,98,105,113,125,127,132,137,139,143,144,145,146,152,154,157,159,162,163,164,165 diff --git a/processed_data/0416/0416_fingerprints_pubchem_canonical_success.tsv b/processed_data/0416/0416_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..521a74ed6 --- /dev/null +++ b/processed_data/0416/0416_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,76 @@ +id bits.on +0416_00001 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00002 10,11,12,15,19,179,180,256,284,285,286,287,309,333,334,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,392,407,417,431,435,442,447,471,491,499,517,521,525,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0416_00003 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 +0416_00004 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0416_00005 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,435,437,442,444,447,449,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0416_00006 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00007 10,11,12,15,19,20,179,180,184,185,186,256,284,285,286,287,333,334,341,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,406,417,419,431,432,435,442,443,447,454,471,477,491,499,521,525,539,540,542,543,545,549,553,556,557,565,566,568,571,574,575,577,579,583,585,590,593,595,596,600,604,605,607,608,609,619,620,627,631,635,638,641,642,652,656,661,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,709,710,711,713,715,736,756,762,778,799,819,825 +0416_00008 10,11,12,19,20,21,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,699,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00009 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 +0416_00010 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 +0416_00011 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0416_00012 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,549,553,554,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,689,690,709,710,711,715,778 +0416_00013 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,672,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 +0416_00014 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,196,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,463,491,525,536,538,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,706,709,710,711,712,713,777,778,798,799,819,820 +0416_00015 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,196,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,463,491,525,536,538,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,706,709,710,711,712,713,777,778,798,799,819,820 +0416_00016 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0416_00017 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0416_00018 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00019 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 +0416_00020 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 +0416_00021 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0416_00022 10,11,12,13,19,20,21,22,144,147,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,741,757,778,798,804,820 +0416_00023 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,736,741,757,762,778,798,799,804,820,825 +0416_00024 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,741,757,778,798,804,820 +0416_00025 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00026 10,11,15,16,19,20,144,146,147,179,181,182,284,285,286,287,300,333,339,341,345,346,352,353,366,391,392,393,394,421,440,444,452,529,536,537,541,570,580,583,593,603,612,614,644,646,647,657,684,685,696 +0416_00027 10,11,12,15,16,19,20,144,146,147,179,181,182,284,285,286,287,300,333,334,336,339,341,345,346,352,353,366,375,391,392,393,394,421,440,444,452,529,536,537,541,570,580,583,593,603,612,614,644,646,647,657,684,685,696,709,710 +0416_00028 10,11,12,19,20,21,179,180,182,186,256,257,258,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00029 10,11,12,19,20,21,179,180,182,186,256,257,258,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0416_00030 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 +0416_00031 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00032 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00033 10,11,12,13,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00034 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,741,757,778,798,804,820 +0416_00035 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0416_00036 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00037 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00038 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00039 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00040 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00041 10,11,12,13,19,20,21,22,179,180,182,185,186,187,193,200,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00042 10,11,12,13,19,20,21,22,179,180,182,185,186,187,193,200,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00043 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,435,437,442,444,447,449,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0416_00044 10,11,12,15,16,19,20,21,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,629,634,635,638,641,644,646,647,657,658,660,661,665,666,669,678,679,680,681,683,684,685,686,689,691,693,694,695,696,697,698,705,708,709,710,711,713,759,822 +0416_00045 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 +0416_00046 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,635,638,640,641,642,652,654,656,661,665,668,669,678,679,680,681,689,690,691,697,698,699,700,702,709,710,711,715,736,741,778,799,804 +0416_00047 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00048 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00049 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,567,580,583,587,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0416_00050 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 +0416_00051 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00052 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 +0416_00053 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00054 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,736,741,757,762,778,798,799,804,820,825 +0416_00055 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00056 10,11,12,13,14,19,20,21,22,23,179,180,182,186,187,189,193,196,200,203,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00057 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,735,741,757,778,798,804,820 +0416_00058 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,741,757,778,798,804,820 +0416_00059 10,11,12,13,19,20,21,22,144,148,179,182,185,186,284,285,287,309,333,334,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,525,536,554,557,564,568,572,574,580,583,595,600,611,615,618,620,638,640,641,642,661,662,663,664,667,668,673,679,680,681,682,685,690,691,693,694,701,702,709,710,711,713 +0416_00060 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00061 10,11,12,19,20,21,179,180,183,185,186,193,256,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,695,697,698,699,701,702,705,706,707,709,710,711,715,741,757,778,804,820 +0416_00062 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00063 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0416_00064 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00065 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00066 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,687,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0416_00067 10,11,12,13,15,19,20,21,144,150,151,157,179,180,185,186,187,193,214,219,220,256,258,284,285,286,287,333,334,339,340,341,342,345,346,347,348,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,392,406,417,431,435,442,447,465,471,477,491,499,517,521,525,541,542,543,545,549,550,553,557,564,565,566,567,568,571,574,575,576,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,615,616,619,620,627,629,631,634,635,638,640,641,642,652,656,657,660,661,662,663,665,667,669,678,679,680,681,682,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,713,715,736,756,757,762,778,799,819,820,825 +0416_00068 10,11,12,13,14,15,19,20,21,22,144,145,146,147,151,179,180,181,182,183,186,187,189,193,196,200,203,207,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,417,431,435,442,447,491,525,541,557,564,568,572,583,593,600,611,614,615,618,638,640,641,642,657,661,662,663,664,679,680,681,682,684,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,819,840,843,861,864 +0416_00069 10,11,12,19,20,21,179,180,182,186,256,257,258,284,285,287,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,595,596,598,600,604,605,607,609,615,619,620,621,623,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,663,665,667,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0416_00070 10,11,12,13,14,15,19,20,21,22,144,145,146,147,151,179,180,181,182,183,186,187,189,193,196,200,203,207,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,417,431,435,442,447,491,525,541,557,564,568,572,583,593,600,611,614,615,618,638,640,641,642,657,661,662,663,664,679,680,681,682,684,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,819,840,843,861,864 +0416_00071 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00072 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00073 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0416_00074 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00075 10,11,12,19,20,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,641,642,643,652,656,661,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,693,697,698,699,700,705,709,710,711,720,736,757,783,799,820 diff --git a/processed_data/0416/0416_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0416/0416_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..521a74ed6 --- /dev/null +++ b/processed_data/0416/0416_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,76 @@ +id bits.on +0416_00001 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00002 10,11,12,15,19,179,180,256,284,285,286,287,309,333,334,342,345,346,352,353,356,357,366,371,372,375,382,383,385,391,392,407,417,431,435,442,447,471,491,499,517,521,525,541,542,543,549,553,557,565,571,574,575,579,583,585,591,593,596,600,604,607,608,609,614,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,684,689,690,697,709,710,711,715,778 +0416_00003 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 +0416_00004 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0416_00005 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,435,437,442,444,447,449,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0416_00006 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00007 10,11,12,15,19,20,179,180,184,185,186,256,284,285,286,287,333,334,341,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,406,417,419,431,432,435,442,443,447,454,471,477,491,499,521,525,539,540,542,543,545,549,553,556,557,565,566,568,571,574,575,577,579,583,585,590,593,595,596,600,604,605,607,608,609,619,620,627,631,635,638,641,642,652,656,661,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,709,710,711,713,715,736,756,762,778,799,819,825 +0416_00008 10,11,12,19,20,21,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,654,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,699,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00009 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 +0416_00010 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 +0416_00011 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0416_00012 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,549,553,554,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,689,690,709,710,711,715,778 +0416_00013 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,433,435,441,442,444,447,453,463,491,525,536,538,554,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,672,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 +0416_00014 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,196,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,463,491,525,536,538,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,706,709,710,711,712,713,777,778,798,799,819,820 +0416_00015 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,196,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,463,491,525,536,538,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,706,709,710,711,712,713,777,778,798,799,819,820 +0416_00016 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0416_00017 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0416_00018 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00019 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 +0416_00020 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 +0416_00021 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0416_00022 10,11,12,13,19,20,21,22,144,147,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,741,757,778,798,804,820 +0416_00023 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,736,741,757,762,778,798,799,804,820,825 +0416_00024 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,741,757,778,798,804,820 +0416_00025 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00026 10,11,15,16,19,20,144,146,147,179,181,182,284,285,286,287,300,333,339,341,345,346,352,353,366,391,392,393,394,421,440,444,452,529,536,537,541,570,580,583,593,603,612,614,644,646,647,657,684,685,696 +0416_00027 10,11,12,15,16,19,20,144,146,147,179,181,182,284,285,286,287,300,333,334,336,339,341,345,346,352,353,366,375,391,392,393,394,421,440,444,452,529,536,537,541,570,580,583,593,603,612,614,644,646,647,657,684,685,696,709,710 +0416_00028 10,11,12,19,20,21,179,180,182,186,256,257,258,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00029 10,11,12,19,20,21,179,180,182,186,256,257,258,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0416_00030 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 +0416_00031 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00032 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00033 10,11,12,13,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00034 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,741,757,778,798,804,820 +0416_00035 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0416_00036 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00037 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00038 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00039 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00040 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00041 10,11,12,13,19,20,21,22,179,180,182,185,186,187,193,200,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00042 10,11,12,13,19,20,21,22,179,180,182,185,186,187,193,200,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00043 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,435,437,442,444,447,449,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0416_00044 10,11,12,15,16,19,20,21,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,440,441,442,443,444,446,447,448,450,452,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,619,629,634,635,638,641,644,646,647,657,658,660,661,665,666,669,678,679,680,681,683,684,685,686,689,691,693,694,695,696,697,698,705,708,709,710,711,713,759,822 +0416_00045 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 +0416_00046 10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,576,579,583,585,591,596,600,604,607,609,618,619,620,635,638,640,641,642,652,654,656,661,665,668,669,678,679,680,681,689,690,691,697,698,699,700,702,709,710,711,715,736,741,778,799,804 +0416_00047 10,11,12,13,19,20,21,22,179,180,182,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00048 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00049 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,391,393,394,407,413,421,440,441,444,452,453,508,529,536,537,541,567,580,583,587,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0416_00050 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 +0416_00051 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00052 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 +0416_00053 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00054 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,736,741,757,762,778,798,799,804,820,825 +0416_00055 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00056 10,11,12,13,14,19,20,21,22,23,179,180,182,186,187,189,193,196,200,203,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00057 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,735,741,757,778,798,804,820 +0416_00058 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,735,741,757,778,798,804,820 +0416_00059 10,11,12,13,19,20,21,22,144,148,179,182,185,186,284,285,287,309,333,334,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,525,536,554,557,564,568,572,574,580,583,595,600,611,615,618,620,638,640,641,642,661,662,663,664,667,668,673,679,680,681,682,685,690,691,693,694,701,702,709,710,711,713 +0416_00060 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00061 10,11,12,19,20,21,179,180,183,185,186,193,256,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,695,697,698,699,701,702,705,706,707,709,710,711,715,741,757,778,804,820 +0416_00062 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00063 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0416_00064 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00065 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00066 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,685,687,689,690,691,693,694,697,699,700,701,702,705,706,709,710,711,715,736,741,762,778,799,804,825 +0416_00067 10,11,12,13,15,19,20,21,144,150,151,157,179,180,185,186,187,193,214,219,220,256,258,284,285,286,287,333,334,339,340,341,342,345,346,347,348,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,392,406,417,431,435,442,447,465,471,477,491,499,517,521,525,541,542,543,545,549,550,553,557,564,565,566,567,568,571,574,575,576,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,615,616,619,620,627,629,631,634,635,638,640,641,642,652,656,657,660,661,662,663,665,667,669,678,679,680,681,682,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,713,715,736,756,757,762,778,799,819,820,825 +0416_00068 10,11,12,13,14,15,19,20,21,22,144,145,146,147,151,179,180,181,182,183,186,187,189,193,196,200,203,207,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,417,431,435,442,447,491,525,541,557,564,568,572,583,593,600,611,614,615,618,638,640,641,642,657,661,662,663,664,679,680,681,682,684,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,819,840,843,861,864 +0416_00069 10,11,12,19,20,21,179,180,182,186,256,257,258,284,285,287,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,595,596,598,600,604,605,607,609,615,619,620,621,623,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,663,665,667,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0416_00070 10,11,12,13,14,15,19,20,21,22,144,145,146,147,151,179,180,181,182,183,186,187,189,193,196,200,203,207,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,348,352,353,366,367,368,375,381,391,392,406,407,417,431,435,442,447,491,525,541,557,564,568,572,583,593,600,611,614,615,618,638,640,641,642,657,661,662,663,664,679,680,681,682,684,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,819,840,843,861,864 +0416_00071 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00072 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0416_00073 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0416_00074 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0416_00075 10,11,12,19,20,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,641,642,643,652,656,661,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,693,697,698,699,700,705,709,710,711,720,736,757,783,799,820 diff --git a/processed_data/0416/0416_gradient.tsv b/processed_data/0416/0416_gradient.tsv new file mode 100644 index 000000000..281888d50 --- /dev/null +++ b/processed_data/0416/0416_gradient.tsv @@ -0,0 +1,6 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.3 99.5 0.5 +0.1 0.3 99.5 0.5 +10 0.3 20 80 +10.1 0.4 0.5 99.5 +12 0.4 0.5 99.5 diff --git a/processed_data/0416/0416_info.tsv b/processed_data/0416/0416_info.tsv new file mode 100644 index 000000000..fa45f3b32 --- /dev/null +++ b/processed_data/0416/0416_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0416 10.1038/s41592-019-0358-2 Submitted by Fangyuan Sun Tsugawa, H., Nakabayashi, R., Mori, T. et al ROASMI_37 Flowrate:0.3-0.4 diff --git a/processed_data/0416/0416_metadata.tsv b/processed_data/0416/0416_metadata.tsv new file mode 100644 index 000000000..be58095ee --- /dev/null +++ b/processed_data/0416/0416_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.acn.unit eluent.B.h2o.unit eluent.B.acn.unit +0416 Waters ACQUITY UPLC BEH C18 L1 100.0 2.1 1.7 40.0 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99.5 0.5 0 0 0.5 99.5 0 0 % % % % diff --git a/processed_data/0416/0416_report_canonical.pdf b/processed_data/0416/0416_report_canonical.pdf new file mode 100644 index 000000000..f5a9db231 Binary files /dev/null and b/processed_data/0416/0416_report_canonical.pdf differ diff --git a/processed_data/0416/0416_report_isomeric.pdf b/processed_data/0416/0416_report_isomeric.pdf new file mode 100644 index 000000000..eccac2b5b Binary files /dev/null and b/processed_data/0416/0416_report_isomeric.pdf differ diff --git a/processed_data/0416/0416_rtdata_canonical_success.tsv b/processed_data/0416/0416_rtdata_canonical_success.tsv new file mode 100644 index 000000000..cbce4f18c --- /dev/null +++ b/processed_data/0416/0416_rtdata_canonical_success.tsv @@ -0,0 +1,76 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0416_00001 C23H22O13 4.42 CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3 IGLUNMMNDNWZOA-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) +0416_00002 C10H15NO 2.05 CN(C)CCC1=CC=C(C=C1)O InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3 KUBCEEMXQZUPDQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0416_00003 C22H23O11 3.15 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) +0416_00004 C11H12O5 4.21 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) PCMORTLOPMLEFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0416_00005 C10H10O3 4.76 COC1=C(C=CC(=C1)C=CC=O)O InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3 DKZBBWMURDFHNE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0416_00006 C28H32O15 4.39 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 GZSOSUNBTXMUFQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0416_00007 C12H15NO2 2.93 CC1=NCCC2=CC(=C(C=C12)OC)OC InChI=1S/C12H15NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-7H,4-5H2,1-3H3 VASUQTGZAPZKFK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydroisoquinolines (CHEMONTID:0002958) NA (NA) NA (NA) NA (NA) +0416_00008 C15H12O4 6.43 C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H DXDRHHKMWQZJHT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Linear 1,3-diarylpropanoids (CHEMONTID:0003467) Chalcones and dihydrochalcones (CHEMONTID:0001630) 2'-Hydroxychalcones (CHEMONTID:0003472) NA (NA) +0416_00009 C9H11NO2 2.3 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) +0416_00010 C9H8O4 3.44 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) +0416_00011 C10H10O4 4.24 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) KSEBMYQBYZTDHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0416_00012 C9H8O3 4.01 C1=CC(=CC=C1C=CC(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12) NGSWKAQJJWESNS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0416_00013 C42H62O17 6.36 CC12CCC(CC1C3=CC(=O)C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H3,(H,50,51)(H,52,53)(H,54,55) WBQVRPYEEYUEBQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0416_00014 C48H78O18 7.09 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60) PTDAHAWQAGSZDD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0416_00015 C48H78O19 6.97 CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61) WFRQIKSNAYYUJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0416_00016 C15H10O4 5.15 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H ZQSIJRDFPHDXIC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflav-2-enes (CHEMONTID:0002901) Isoflavones (CHEMONTID:0000494) NA (NA) +0416_00017 C16H12O5 7.63 COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 WUADCCWRTIWANL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) O-methylated isoflavonoids (CHEMONTID:0002586) 4'-O-methylated isoflavonoids (CHEMONTID:0002606) 4'-O-methylisoflavones (CHEMONTID:0002687) +0416_00018 C21H20O12 4.51 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2 OIUBYZLTFSLSBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0416_00019 C15H10O7 5.37 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) +0416_00020 C16H12O7 6.14 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) +0416_00021 C16H12O4 6.69 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 HKQYGTCOTHHOMP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) O-methylated isoflavonoids (CHEMONTID:0002586) 4'-O-methylated isoflavonoids (CHEMONTID:0002606) 4'-O-methylisoflavones (CHEMONTID:0002687) +0416_00022 C26H28O14 3.55 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O InChI=1S/C26H28O14/c27-6-12-17(31)21(35)23(37)25(39-12)15-19(33)14-10(30)5-11(8-1-3-9(29)4-2-8)38-24(14)16(20(15)34)26-22(36)18(32)13(7-28)40-26/h1-5,12-13,17-18,21-23,25-29,31-37H,6-7H2 TUIJPUWSXVFWSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid C-glycosides (CHEMONTID:0001737) Flavonoid 8-C-glycosides (CHEMONTID:0003535) +0416_00023 C21H20O11 3.59 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2 ODBRNZZJSYPIDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid C-glycosides (CHEMONTID:0001737) NA (NA) +0416_00024 C21H20O10 3.95 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2 MYXNWGACZJSMBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid C-glycosides (CHEMONTID:0001737) NA (NA) +0416_00025 C15H10O5 5.89 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H KZNIFHPLKGYRTM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) NA (NA) NA (NA) +0416_00026 C7H10N2O2 2.06 C1CC2C(=O)NCC(=O)N2C1 InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11) OWOHLURDBZHNGG-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) +0416_00027 C11H18N2O2 4.03 CC(C)CC1C(=O)N2CCCC2C(=O)N1 InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) SZJNCZMRZAUNQT-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) +0416_00028 C9H6O4 2.87 C1=CC(=C(C2=C1C=CC(=O)O2)O)O InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H ATEFPOUAMCWAQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 7,8-dihydroxycoumarins (CHEMONTID:0002644) NA (NA) +0416_00029 C10H8O4 4.24 COC1=C(C=C2C(=C1)C=CC(=O)O2)O InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 RODXRVNMMDRFIK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 7-hydroxycoumarins (CHEMONTID:0002909) NA (NA) +0416_00030 C23H24O13 4.36 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) +0416_00031 C27H30O17 3.54 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)OC5C(C(C(C(O5)CO)O)O)O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2 RPVIQWDFJPYNJM-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) +0416_00032 C15H12O6 5.35 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2 SBHXYTNGIZCORC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) NA (NA) +0416_00033 C16H14O5 7.42 COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3 DJOJDHGQRNZXQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 7-O-methylated flavonoids (CHEMONTID:0002592) NA (NA) +0416_00034 C27H30O15 3.52 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2 HGUVPEBGCAVWID-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0416_00035 C21H20O11 4.13 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-14-17(26)19(28)20(29)21(32-14)31-13-6-12-15(18(27)16(13)25)10(24)5-11(30-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2 VUGRLRAUZWGZJP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0416_00036 C27H30O14 3.94 CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3 PUPKKEQDLNREIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0416_00037 C27H30O16 3.8 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2 LKZDFKLGDGSGEO-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) +0416_00038 C27H30O15 4.15 CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O InChI=1S/C27H30O15/c1-9-17(32)20(35)21(36)26(38-9)41-24-18(33)15(8-28)40-27(22(24)37)42-25-19(34)16-13(31)6-12(30)7-14(16)39-23(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,24,26-33,35-37H,8H2,1H3 YFPYXTNSQOUHPS-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) +0416_00039 C27H30O16 3.86 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 IKGXIBQEEMLURG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0416_00040 C28H32O16 4.17 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3 UIDGLYUNOUKLBM-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) +0416_00041 C21H22O11 3.47 C1C(OC2=C(C1=O)C=CC(=C2O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2 DGGOLFCPSUVVHX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0416_00042 C21H22O10 4.52 C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2 DLIKSSGEMUFQOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0416_00043 C11H12O4 4.73 COC1=CC(=CC(=C1O)OC)C=CC=O InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3 CDICDSOGTRCHMG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0416_00044 C15H16N2O5 4.12 C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CCC(=O)O)C(=O)O InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) YRKLGWOHYXIKSF-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) +0416_00045 C15H14O6 3.13 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) +0416_00046 C14H14O3 5.15 C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)O)O InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2 HITJFUSPLYBJPE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0416_00047 C21H22O11 4.1 C1=CC(=C(C=C1C=CC(=O)C2=C(C(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2 XGEYXJDOVMEJNG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0416_00048 C21H20O11 4.45 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2 UHNXUSWGOJMEFO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0416_00049 C9H16N2O5S 2.02 CSCC(C(=O)O)NC(=O)CCC(C(=O)O)N InChI=1S/C9H16N2O5S/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16) UPCDLBPYWXOCOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0416_00050 C21H21O12 2.61 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) +0416_00051 C27H31O16 2.77 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1 SXYMMDGPXYVCER-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) +0416_00052 C11H12N2O2 2.8 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0416_00053 C21H21O11 2.91 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1 RKWHWFONKJEUEF-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) +0416_00054 C27H30O16 3.1 C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2 ZLPSOQFIIQIIAX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid C-glycosides (CHEMONTID:0001737) Flavonoid 8-C-glycosides (CHEMONTID:0003535) +0416_00055 C21H21O10 3.12 C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1 ABVCUBUIXWJYSE-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) +0416_00056 C33H40O19 3.25 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3 PEFASEPMJYRQBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0416_00057 C21H20O9 3.27 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 HKEAFJYKMMKDOR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflavonoid C-glycosides (CHEMONTID:0002896) NA (NA) NA (NA) +0416_00058 C27H30O15 3.3 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2 FIAAVMJLAGNUKW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid C-glycosides (CHEMONTID:0001737) Flavonoid 8-C-glycosides (CHEMONTID:0003535) +0416_00059 C17H24O10 3.42 COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3 IBFYXTRXDNAPMM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Iridoid O-glycosides (CHEMONTID:0004081) NA (NA) +0416_00060 C27H30O15 3.7 CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 JYXSWDCPHRTYGU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0416_00061 C15H10O4 3.87 C1=CC(=CC=C1C2=CC=C3C(=CC(=O)C=C3O2)O)O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-8,16,18H FADMMGXLSPNVID-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Hydroxyflavonoids (CHEMONTID:0002991) 5-hydroxyflavonoids (CHEMONTID:0002992) NA (NA) +0416_00062 C21H20O12 4.03 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) +0416_00063 C21H20O13 4.12 C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2 SJRXVLUZMMDCNG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-8-O-glycosides (CHEMONTID:0003540) +0416_00064 C27H30O16 4.15 CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(33)21(37)25(43-26-22(38)20(36)18(34)15(7-28)41-26)27(39-8)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3 DFNXNCCYQRPZMD-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) +0416_00065 C20H18O11 4.17 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 PZZRDJXEMZMZFD-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) +0416_00066 C10H12O4 4.31 CC(=O)C1=CC(=C(C(=C1)OC)O)OC InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 OJOBTAOGJIWAGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0416_00067 C21H21NO6 4.65 CN1CCC2=CC3=C(C=C2C4C1C5=C(C(O4)OC)C6=C(C=C5)OCO6)OCO3 InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3 XRBIHOLQAKITPP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Rhoeadine alkaloids (CHEMONTID:0002658) NA (NA) NA (NA) NA (NA) +0416_00068 C45H73NO15 4.95 CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3 ZGVSETXHNHBTRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroidal saponins (CHEMONTID:0002364) NA (NA) +0416_00069 C11H10O4 5 COC1=C(C=C2C(=C1)C=CC(=O)O2)OC InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3 GUAFOGOEJLSQBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) NA (NA) NA (NA) NA (NA) +0416_00070 C45H73NO14 5.01 CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3 TYNQWWGVEGFKRU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroidal saponins (CHEMONTID:0002364) NA (NA) +0416_00071 C21H20O10 5.28 CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3 HQNOUCSPWAGQND-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0416_00072 C15H10O6 5.34 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H IQPNAANSBPBGFQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) NA (NA) NA (NA) +0416_00073 C22H22O10 5.73 COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 LFEUICHQZGNOHD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflavonoid O-glycosides (CHEMONTID:0000507) NA (NA) NA (NA) +0416_00074 C15H12O5 5.95 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 FTVWIRXFELQLPI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) NA (NA) +0416_00075 C15H12O3 7.17 C1C(OC2=C(C1=O)C=C(C=C2)O)C3=CC=CC=C3 InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2 XYHWPQUEOOBIOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) NA (NA) diff --git a/processed_data/0416/0416_rtdata_isomeric_success.tsv b/processed_data/0416/0416_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..cbce4f18c --- /dev/null +++ b/processed_data/0416/0416_rtdata_isomeric_success.tsv @@ -0,0 +1,76 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0416_00001 C23H22O13 4.42 CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3 IGLUNMMNDNWZOA-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) +0416_00002 C10H15NO 2.05 CN(C)CCC1=CC=C(C=C1)O InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3 KUBCEEMXQZUPDQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0416_00003 C22H23O11 3.15 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) +0416_00004 C11H12O5 4.21 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) PCMORTLOPMLEFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0416_00005 C10H10O3 4.76 COC1=C(C=CC(=C1)C=CC=O)O InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3 DKZBBWMURDFHNE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0416_00006 C28H32O15 4.39 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 GZSOSUNBTXMUFQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0416_00007 C12H15NO2 2.93 CC1=NCCC2=CC(=C(C=C12)OC)OC InChI=1S/C12H15NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-7H,4-5H2,1-3H3 VASUQTGZAPZKFK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydroisoquinolines (CHEMONTID:0002958) NA (NA) NA (NA) NA (NA) +0416_00008 C15H12O4 6.43 C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H DXDRHHKMWQZJHT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Linear 1,3-diarylpropanoids (CHEMONTID:0003467) Chalcones and dihydrochalcones (CHEMONTID:0001630) 2'-Hydroxychalcones (CHEMONTID:0003472) NA (NA) +0416_00009 C9H11NO2 2.3 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) +0416_00010 C9H8O4 3.44 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) +0416_00011 C10H10O4 4.24 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) KSEBMYQBYZTDHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0416_00012 C9H8O3 4.01 C1=CC(=CC=C1C=CC(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12) NGSWKAQJJWESNS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0416_00013 C42H62O17 6.36 CC12CCC(CC1C3=CC(=O)C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H3,(H,50,51)(H,52,53)(H,54,55) WBQVRPYEEYUEBQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0416_00014 C48H78O18 7.09 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60) PTDAHAWQAGSZDD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0416_00015 C48H78O19 6.97 CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61) WFRQIKSNAYYUJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Triterpene glycosides (CHEMONTID:0001580) Triterpene saponins (CHEMONTID:0002358) +0416_00016 C15H10O4 5.15 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H ZQSIJRDFPHDXIC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflav-2-enes (CHEMONTID:0002901) Isoflavones (CHEMONTID:0000494) NA (NA) +0416_00017 C16H12O5 7.63 COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 WUADCCWRTIWANL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) O-methylated isoflavonoids (CHEMONTID:0002586) 4'-O-methylated isoflavonoids (CHEMONTID:0002606) 4'-O-methylisoflavones (CHEMONTID:0002687) +0416_00018 C21H20O12 4.51 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2 OIUBYZLTFSLSBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0416_00019 C15H10O7 5.37 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) +0416_00020 C16H12O7 6.14 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) +0416_00021 C16H12O4 6.69 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 HKQYGTCOTHHOMP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) O-methylated isoflavonoids (CHEMONTID:0002586) 4'-O-methylated isoflavonoids (CHEMONTID:0002606) 4'-O-methylisoflavones (CHEMONTID:0002687) +0416_00022 C26H28O14 3.55 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O InChI=1S/C26H28O14/c27-6-12-17(31)21(35)23(37)25(39-12)15-19(33)14-10(30)5-11(8-1-3-9(29)4-2-8)38-24(14)16(20(15)34)26-22(36)18(32)13(7-28)40-26/h1-5,12-13,17-18,21-23,25-29,31-37H,6-7H2 TUIJPUWSXVFWSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid C-glycosides (CHEMONTID:0001737) Flavonoid 8-C-glycosides (CHEMONTID:0003535) +0416_00023 C21H20O11 3.59 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2 ODBRNZZJSYPIDI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid C-glycosides (CHEMONTID:0001737) NA (NA) +0416_00024 C21H20O10 3.95 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2 MYXNWGACZJSMBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid C-glycosides (CHEMONTID:0001737) NA (NA) +0416_00025 C15H10O5 5.89 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H KZNIFHPLKGYRTM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) NA (NA) NA (NA) +0416_00026 C7H10N2O2 2.06 C1CC2C(=O)NCC(=O)N2C1 InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11) OWOHLURDBZHNGG-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) +0416_00027 C11H18N2O2 4.03 CC(C)CC1C(=O)N2CCCC2C(=O)N1 InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) SZJNCZMRZAUNQT-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) +0416_00028 C9H6O4 2.87 C1=CC(=C(C2=C1C=CC(=O)O2)O)O InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H ATEFPOUAMCWAQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 7,8-dihydroxycoumarins (CHEMONTID:0002644) NA (NA) +0416_00029 C10H8O4 4.24 COC1=C(C=C2C(=C1)C=CC(=O)O2)O InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 RODXRVNMMDRFIK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 7-hydroxycoumarins (CHEMONTID:0002909) NA (NA) +0416_00030 C23H24O13 4.36 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) +0416_00031 C27H30O17 3.54 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)OC5C(C(C(C(O5)CO)O)O)O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2 RPVIQWDFJPYNJM-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) +0416_00032 C15H12O6 5.35 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2 SBHXYTNGIZCORC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) NA (NA) +0416_00033 C16H14O5 7.42 COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3 DJOJDHGQRNZXQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 7-O-methylated flavonoids (CHEMONTID:0002592) NA (NA) +0416_00034 C27H30O15 3.52 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2 HGUVPEBGCAVWID-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0416_00035 C21H20O11 4.13 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-14-17(26)19(28)20(29)21(32-14)31-13-6-12-15(18(27)16(13)25)10(24)5-11(30-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2 VUGRLRAUZWGZJP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0416_00036 C27H30O14 3.94 CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3 PUPKKEQDLNREIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0416_00037 C27H30O16 3.8 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2 LKZDFKLGDGSGEO-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) +0416_00038 C27H30O15 4.15 CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O InChI=1S/C27H30O15/c1-9-17(32)20(35)21(36)26(38-9)41-24-18(33)15(8-28)40-27(22(24)37)42-25-19(34)16-13(31)6-12(30)7-14(16)39-23(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,24,26-33,35-37H,8H2,1H3 YFPYXTNSQOUHPS-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) +0416_00039 C27H30O16 3.86 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 IKGXIBQEEMLURG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0416_00040 C28H32O16 4.17 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3 UIDGLYUNOUKLBM-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) +0416_00041 C21H22O11 3.47 C1C(OC2=C(C1=O)C=CC(=C2O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2 DGGOLFCPSUVVHX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0416_00042 C21H22O10 4.52 C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2 DLIKSSGEMUFQOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0416_00043 C11H12O4 4.73 COC1=CC(=CC(=C1O)OC)C=CC=O InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3 CDICDSOGTRCHMG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0416_00044 C15H16N2O5 4.12 C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CCC(=O)O)C(=O)O InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) YRKLGWOHYXIKSF-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) +0416_00045 C15H14O6 3.13 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) +0416_00046 C14H14O3 5.15 C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)O)O InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2 HITJFUSPLYBJPE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0416_00047 C21H22O11 4.1 C1=CC(=C(C=C1C=CC(=O)C2=C(C(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2 XGEYXJDOVMEJNG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0416_00048 C21H20O11 4.45 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2 UHNXUSWGOJMEFO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) NA (NA) +0416_00049 C9H16N2O5S 2.02 CSCC(C(=O)O)NC(=O)CCC(C(=O)O)N InChI=1S/C9H16N2O5S/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16) UPCDLBPYWXOCOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) +0416_00050 C21H21O12 2.61 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) +0416_00051 C27H31O16 2.77 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1 SXYMMDGPXYVCER-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) +0416_00052 C11H12N2O2 2.8 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0416_00053 C21H21O11 2.91 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1 RKWHWFONKJEUEF-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) +0416_00054 C27H30O16 3.1 C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2 ZLPSOQFIIQIIAX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid C-glycosides (CHEMONTID:0001737) Flavonoid 8-C-glycosides (CHEMONTID:0003535) +0416_00055 C21H21O10 3.12 C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1 ABVCUBUIXWJYSE-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) +0416_00056 C33H40O19 3.25 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3 PEFASEPMJYRQBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0416_00057 C21H20O9 3.27 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 HKEAFJYKMMKDOR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflavonoid C-glycosides (CHEMONTID:0002896) NA (NA) NA (NA) +0416_00058 C27H30O15 3.3 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2 FIAAVMJLAGNUKW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid C-glycosides (CHEMONTID:0001737) Flavonoid 8-C-glycosides (CHEMONTID:0003535) +0416_00059 C17H24O10 3.42 COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3 IBFYXTRXDNAPMM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Iridoid O-glycosides (CHEMONTID:0004081) NA (NA) +0416_00060 C27H30O15 3.7 CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 JYXSWDCPHRTYGU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0416_00061 C15H10O4 3.87 C1=CC(=CC=C1C2=CC=C3C(=CC(=O)C=C3O2)O)O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-8,16,18H FADMMGXLSPNVID-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Hydroxyflavonoids (CHEMONTID:0002991) 5-hydroxyflavonoids (CHEMONTID:0002992) NA (NA) +0416_00062 C21H20O12 4.03 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) +0416_00063 C21H20O13 4.12 C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2 SJRXVLUZMMDCNG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-8-O-glycosides (CHEMONTID:0003540) +0416_00064 C27H30O16 4.15 CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(33)21(37)25(43-26-22(38)20(36)18(34)15(7-28)41-26)27(39-8)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3 DFNXNCCYQRPZMD-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) +0416_00065 C20H18O11 4.17 C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 PZZRDJXEMZMZFD-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) +0416_00066 C10H12O4 4.31 CC(=O)C1=CC(=C(C(=C1)OC)O)OC InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 OJOBTAOGJIWAGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0416_00067 C21H21NO6 4.65 CN1CCC2=CC3=C(C=C2C4C1C5=C(C(O4)OC)C6=C(C=C5)OCO6)OCO3 InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3 XRBIHOLQAKITPP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Rhoeadine alkaloids (CHEMONTID:0002658) NA (NA) NA (NA) NA (NA) +0416_00068 C45H73NO15 4.95 CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3 ZGVSETXHNHBTRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroidal saponins (CHEMONTID:0002364) NA (NA) +0416_00069 C11H10O4 5 COC1=C(C=C2C(=C1)C=CC(=O)O2)OC InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3 GUAFOGOEJLSQBT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) NA (NA) NA (NA) NA (NA) +0416_00070 C45H73NO14 5.01 CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3 TYNQWWGVEGFKRU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroidal saponins (CHEMONTID:0002364) NA (NA) +0416_00071 C21H20O10 5.28 CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3 HQNOUCSPWAGQND-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0416_00072 C15H10O6 5.34 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H IQPNAANSBPBGFQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) NA (NA) NA (NA) +0416_00073 C22H22O10 5.73 COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 LFEUICHQZGNOHD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflavonoid O-glycosides (CHEMONTID:0000507) NA (NA) NA (NA) +0416_00074 C15H12O5 5.95 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 FTVWIRXFELQLPI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) NA (NA) +0416_00075 C15H12O3 7.17 C1C(OC2=C(C1=O)C=C(C=C2)O)C3=CC=CC=C3 InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2 XYHWPQUEOOBIOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) NA (NA) diff --git a/processed_data/0416/0416_validation_qspr_outliers.tsv b/processed_data/0416/0416_validation_qspr_outliers.tsv new file mode 100644 index 000000000..f21e26368 --- /dev/null +++ b/processed_data/0416/0416_validation_qspr_outliers.tsv @@ -0,0 +1,4 @@ +id error +0416_00027 1.3740979447417105 +0416_00061 1.4705137879114085 +0416_00075 2.811739653848008 diff --git a/processed_data/studies.tsv b/processed_data/studies.tsv index c407656bd..9aa62bf28 100644 --- a/processed_data/studies.tsv +++ b/processed_data/studies.tsv @@ -412,3 +412,4 @@ id name url pmid source method.type comment missing information authors mail 0413 ROASMI_6 10.1016/j.jpba.2019.06.042 Submitted by Fangyuan Sun column temperature Gregorio Peron, Jan Hošek, Sangeeta Rajbhandary, Deepak Raj Pant, Stefano Dall’Acqua 0414 ROASMI_67 10.1016/j.chroma.2014.05.003 Submitted by Fangyuan Sun column temperature José Robles-Molina, Felipe J. Lara-Ortega, Bienvenida Gilbert-López, Juan F. García-Reyes, Antonio Molina-Díaz 0415 ROASMI_83 10.1016/j.chroma.2015.11.014 Submitted by Fangyuan Sun Gudrun Nürenberg, Manoj Schulz, Uwe Kunkel, Thomas A. Ternes +0416 ROASMI_37 10.1038/s41592-019-0358-2 Submitted by Fangyuan Sun Flowrate:0.3-0.4 Tsugawa, H., Nakabayashi, R., Mori, T. et al diff --git a/raw_data/0416/0416_gradient.tsv b/raw_data/0416/0416_gradient.tsv new file mode 100644 index 000000000..281888d50 --- /dev/null +++ b/raw_data/0416/0416_gradient.tsv @@ -0,0 +1,6 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.3 99.5 0.5 +0.1 0.3 99.5 0.5 +10 0.3 20 80 +10.1 0.4 0.5 99.5 +12 0.4 0.5 99.5 diff --git a/raw_data/0416/0416_info.tsv b/raw_data/0416/0416_info.tsv new file mode 100644 index 000000000..fa45f3b32 --- /dev/null +++ b/raw_data/0416/0416_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0416 10.1038/s41592-019-0358-2 Submitted by Fangyuan Sun Tsugawa, H., Nakabayashi, R., Mori, T. et al ROASMI_37 Flowrate:0.3-0.4 diff --git a/raw_data/0416/0416_metadata.tsv b/raw_data/0416/0416_metadata.tsv new file mode 100644 index 000000000..df77557cf --- /dev/null +++ b/raw_data/0416/0416_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.acn.unit eluent.B.h2o.unit eluent.B.acn.unit +0416 Waters ACQUITY UPLC BEH C18 L1 100.0 2.1 1.7 40.0 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99.5 0.5 0 0 0.5 99.5 0 0 % % % % diff --git a/raw_data/0416/0416_metadata.yaml b/raw_data/0416/0416_metadata.yaml new file mode 100644 index 000000000..062f816b4 --- /dev/null +++ b/raw_data/0416/0416_metadata.yaml @@ -0,0 +1,29 @@ +column: + name: Waters ACQUITY UPLC BEH C18 + id: 2.1 + temperature: 40 + usp.code: L1 + length: 100 + particle.size: '1.7' +eluent: + A: + h2o: + value: 100 + unit: '%' + acn: + value: 0 + unit: '%' + formic: + value: 0.1 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + acn: + value: 100 + unit: '%' + formic: + value: 0.1 + unit: '%' +id: '0416' diff --git a/raw_data/0416/0416_rtdata.tsv b/raw_data/0416/0416_rtdata.tsv new file mode 100644 index 000000000..a291dac14 --- /dev/null +++ b/raw_data/0416/0416_rtdata.tsv @@ -0,0 +1,76 @@ +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 +0416_00001 4.42 15596585 CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O +0416_00002 2.05 68313 CN(C)CCC1=CC=C(O)C=C1 CN(C)CCC1=CC=C(C=C1)O +0416_00003 3.15 14311151 COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1 COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O +0416_00004 4.21 10743 COC1=CC(C=CC(O)=O)=CC(OC)=C1O COC1=CC(=CC(=C1O)OC)C=CC(=O)O +0416_00005 4.76 9984 COC1=CC(C=CC=O)=CC=C1O COC1=C(C=CC(=C1)C=CC=O)O +0416_00006 4.39 5353588 COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O +0416_00007 2.93 22652 COC1=CC2=C(C=C1OC)C(C)=NCC2 CC1=NCCC2=CC(=C(C=C12)OC)OC +0416_00008 6.43 425 O=C(C=CC1=CC=C(O)C=C1)C=2C=CC(O)=CC=2(O) C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O +0416_00009 2.3 994 O=C(O)C(N)CC1=CC=CC=C1 +0416_00010 3.44 2518 O=C(O)C=CC1=CC=C(O)C(O)=C1 C1=CC(=C(C=C1C=CC(=O)O)O)O +0416_00011 4.24 709 O=C(O)C=CC1=CC=C(O)C(OC)=C1 +0416_00012 4.01 322 O=C(O)C=CC1=CC=C(O)C=C1 C1=CC(=CC=C1C=CC(=O)O)O +0416_00013 6.36 73157181 O=C(O)C7OC(OC1C(OC(C(=O)O)C(O)C1(O))OC3CCC4(C)(C5C(=O)C=C2C6CC(C(=O)O)(C)CCC6(C)(CCC2(C)C5(C)(CCC4(C3(C)(CO))))))C(O)C(O)C7(O) CC12CCC(CC1C3=CC(=O)C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O +0416_00014 7.09 5087640 O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OC(CO)C(O)C(O)C7(OC6OC(C)C(O)C(O)C6(O)))C(O)C8(O) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O +0416_00015 6.97 15608234 O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OC(CO)C(O)C(O)C7(OC6OC(CO)C(O)C(O)C6(O)))C(O)C8(O) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C +0416_00016 5.15 5281708 O=C1C(=COC=2C=C(O)C=CC1=2)C3=CC=C(O)C=C3 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O +0416_00017 7.63 5280373 O=C1C(=COC2=CC(O)=CC(O)=C12)C3=CC=C(OC)C=C3 COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O +0416_00018 4.51 12442954 O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C4=CC=C(OC3OC(CO)C(O)C(O)C3(O))C(O)=C4 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O +0416_00019 5.37 5280343 O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +0416_00020 6.14 5281654 O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(OC)C=3 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +0416_00021 6.69 5280378 O=C1C=3C=CC(O)=CC=3(OC=C1C2=CC=C(OC)C=C2) COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O +0416_00022 3.55 10053626 O=C1C=C(OC=2C1=C(O)C(=C(O)C=2C3OC(CO)C(O)C3(O))C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C=C5 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O +0416_00023 3.59 6426860 O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3(O))C=4C=CC(O)=C(O)C=4 C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O +0416_00024 3.95 4475102 O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3(O))C4=CC=C(O)C=C4 C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O +0416_00025 5.89 5280443 O=C1C=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O +0416_00026 2.06 193540 O=C1CNC(=O)C2CCCN12 C1CC2C(=O)NCC(=O)N2C1 +0416_00027 4.03 102892 O=C1NC(C(=O)N2CCCC12)CC(C)C CC(C)CC1C(=O)N2CCCC2C(=O)N1 +0416_00028 2.87 5280569 O=C1OC=2C(O)=C(O)C=CC=2(C=C1) C1=CC(=C(C2=C1C=CC(=O)O2)O)O +0416_00029 4.24 5280460 O=C1OC2=CC(O)=C(OC)C=C2(C=C1) COC1=C(C=C2C(=C1)C=CC(=O)O2)O +0416_00030 4.36 14524434 O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC=3C=C(O)C=C(O)C2=3)C=4C=C(OC)C(O)=C(OC)C=4 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 +0416_00031 3.54 22630387 O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C=5C=CC(OC4OC(CO)C(O)C(O)C4(O))=C(O)C=5 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)OC5C(C(C(C(O5)CO)O)O)O +0416_00032 5.35 11095 O=C2C=3C(O)=CC(O)=CC=3(OC(C=1C=CC(O)=C(O)C=1)C2) C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O +0416_00033 7.42 348130 O=C2C=3C(O)=CC(OC)=CC=3(OC(C1=CC=C(O)C=C1)C2) COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O +0416_00034 3.52 4636593 O=C2C=C(OC=3C=C(OC1OC(CO)C(O)C(O)C1(O))C(=C(O)C2=3)C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C=C5 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O +0416_00035 4.13 14332446 O=C2C=C(OC3=CC(OC1OC(CO)C(O)C(O)C1(O))=C(O)C(O)=C23)C4=CC=C(O)C=C4 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O +0416_00036 3.94 12305415 O=C3C(OC1OC(C)C(O)C(O)C1(O))=C(OC4=CC(OC2OC(C)C(O)C(O)C2(O))=CC(O)=C34)C5=CC=C(O)C=C5 CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O +0416_00037 3.8 13647412 O=C3C(OC2OC(CO)C(O)C(O)C2(OC1OC(CO)C(O)C(O)C1(O)))=C(OC=4C=C(O)C=C(O)C3=4)C5=CC=C(O)C=C5 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O +0416_00038 4.15 74124649 O=C3C(OC2OC(CO)C(O)C(OC1OC(C)C(O)C(O)C1(O))C2(O))=C(OC=4C=C(O)C=C(O)C3=4)C5=CC=C(O)C=C5 CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O +0416_00039 3.86 5293655 O=C3C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC=4C=C(O)C=C(O)C3=4)C5=CC=C(O)C(O)=C5 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O +0416_00040 4.17 6223069 O=C3C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC4=CC(O)=CC(O)=C34)C=5C=CC(O)=C(OC)C=5 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O +0416_00041 3.47 12309901 O=C3C=4C=CC(OC1OC(CO)C(O)C(O)C1(O))=C(O)C=4(OC(C2=CC=C(O)C(O)=C2)C3) C1C(OC2=C(C1=O)C=CC(=C2O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O +0416_00042 4.52 282013 O=C3C4=C(O)C=C(OC1OC(CO)C(O)C(O)C1(O))C=C4(OC(C2=CC=C(O)C=C2)C3) C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O +0416_00043 4.73 119216 O=CC=CC=1C=C(OC)C(O)=C(OC)C=1 COC1=CC(=CC(=C1O)OC)C=CC=O +0416_00044 4.12 25200809 OC(=O)CCC(N=C(O)CC1=CNC2=CC=CC=C12)C(O)=O C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CCC(=O)O)C(=O)O +0416_00045 3.13 1203 OC=3C=C(O)C2=C(OC(C=1C=CC(O)=C(O)C=1)C(O)C2)C=3 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O +0416_00046 5.15 185914 OC1=CC=C(C=C1)CCC2=CC(O)=CC(O)=C2 C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)O)O +0416_00047 4.1 53442196 OCC1OC(OC2=C(O)C(O)=C(C=C2)C(=O)C=CC2=CC(O)=C(O)C=C2)C(O)C(O)C1O C1=CC(=C(C=C1C=CC(=O)C2=C(C(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O +0416_00048 4.45 12304737 OCC1OC(OC2=CC=C(C=C2O)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O +0416_00049 2.02 13894650 O=C(O)C(N)CCC(=O)NC(C(=O)O)CSC CSCC(C(=O)O)NC(=O)CCC(C(=O)O)N +0416_00050 2.61 13915667 OC=2C=C(O)C=3C=C(OC1OC(CO)C(O)C(O)C1(O))C(=[O+]C=3(C=2))C4=CC(O)=C(O)C(O)=C4 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 +0416_00051 2.77 14779569 OCC1OC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O +0416_00052 2.8 1148 O=C(O)C(N)CC2=CNC=1C=CC=CC=12 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N +0416_00053 2.91 4481259 OC=2C=C(O)C3=CC(OC1OC(CO)C(O)C(O)C1(O))=C([O+]=C3(C=2))C=4C=CC(O)=C(O)C=4 C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O +0416_00054 3.1 3549960 O=C1C=C(OC=2C1=C(O)C(=C(O)C=2C3OC(CO)C(O)C(O)C3(O))C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C(O)=C5 C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O +0416_00055 3.12 12302249 OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O +0416_00056 3.25 5351997 O=C4C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC=5C=C(OC3OC(C)C(O)C(O)C3(O))C=C(O)C4=5)C6=CC=C(O)C=C6 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O +0416_00057 3.27 5385074 O=C3C(=COC1=C3(C=CC(O)=C1C2OC(CO)C(O)C(O)C2(O)))C4=CC=C(O)C=C4 C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O +0416_00058 3.3 3084407 O=C1C=C(OC=2C1=C(O)C(=C(O)C=2C3OC(CO)C(O)C(O)C3(O))C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C=C5 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O +0416_00059 3.42 3515873 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC=C2CO COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O +0416_00060 3.7 14035324 O=C3C(OC1OC(CO)C(O)C(O)C1(O))=C(OC4=CC(OC2OC(C)C(O)C(O)C2(O))=CC(O)=C34)C5=CC=C(O)C=C5 CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O +0416_00061 3.87 159361 OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC([O-])=C2C=C1 C1=CC(=CC=C1C2=CC=C3C(=CC(=O)C=C3O2)O)O +0416_00062 4.03 5378597 O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C4=CC=C(O)C(O)=C4 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 +0416_00063 4.12 5949214 O=C2C(O)=C(OC=3C(OC1OC(CO)C(O)C(O)C1(O))=C(O)C=C(O)C2=3)C4=CC=C(O)C(O)=C4 C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O +0416_00064 4.15 14238625 CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O +0416_00065 4.17 5878729 OC1COC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)C(O)C1O C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O +0416_00066 4.31 17198 O=C(C=1C=C(OC)C(O)=C(OC)C=1)C CC(=O)C1=CC(=C(C(=C1)OC)O)OC +0416_00067 4.65 601064 COC1OC2C(N(C)CCC3=C2C=C2OCOC2=C3)C2=C1C1=C(OCO1)C=C2 CN1CCC2=CC3=C(C=C2C4C1C5=C(C(O4)OC)C6=C(C=C5)OCO6)OCO3 +0416_00068 4.95 262500 OCC9OC(OC8C(O)C(OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6)C8(OC7OC(C)C(O)C(O)C7(O)))CO)C(O)C(O)C9(O) CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C +0416_00069 5.0 8417 O=C1OC2=CC(OC)=C(OC)C=C2(C=C1) COC1=C(C=C2C(=C1)C=CC(=O)O2)OC +0416_00070 5.01 4115417 OCC9OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6)C(OC7OC(C)C(O)C(O)C7(O))C(O)C9(OC8OC(C)C(O)C(O)C8(O)) CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C +0416_00071 5.28 13940823 O=C2C(O)=C(OC3=CC(OC1OC(C)C(O)C(O)C1(O))=CC(O)=C23)C4=CC=C(O)C=C4 CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O +0416_00072 5.34 5280445 O=C1C=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C(O)=C3 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O +0416_00073 5.73 5358913 O=C2C(=COC3=CC(OC1OC(CO)C(O)C(O)C1(O))=CC(O)=C23)C4=CC=C(OC)C=C4 COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O +0416_00074 5.95 932 OC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2O C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O +0416_00075 7.17 2734580 OC1=CC2=C(OC(CC2=O)C2=CC=CC=C2)C=C1 C1C(OC2=C(C1=O)C=C(C=C2)O)C3=CC=CC=C3 diff --git a/raw_data/0416/0416_rtdata.tsv.old b/raw_data/0416/0416_rtdata.tsv.old new file mode 100644 index 000000000..52a51ed61 --- /dev/null +++ b/raw_data/0416/0416_rtdata.tsv.old @@ -0,0 +1,76 @@ +rt comment id pubchem.cid pubchem.smiles.isomeric +4.42 draft_01362_00001 15596585 CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O +2.05 draft_01362_00002 68313 CN(C)CCC1=CC=C(O)C=C1 +3.15 draft_01362_00003 14311151 COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1 +4.21 draft_01362_00004 10743 COC1=CC(C=CC(O)=O)=CC(OC)=C1O +4.76 draft_01362_00005 9984 COC1=CC(C=CC=O)=CC=C1O +4.39 draft_01362_00006 5353588 COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O +2.93 draft_01362_00007 22652 COC1=CC2=C(C=C1OC)C(C)=NCC2 +6.43 draft_01362_00008 425 O=C(C=CC1=CC=C(O)C=C1)C=2C=CC(O)=CC=2(O) +2.3 draft_01362_00009 994 O=C(O)C(N)CC1=CC=CC=C1 +3.44 draft_01362_00010 2518 O=C(O)C=CC1=CC=C(O)C(O)=C1 +4.24 draft_01362_00011 709 O=C(O)C=CC1=CC=C(O)C(OC)=C1 +4.01 draft_01362_00012 322 O=C(O)C=CC1=CC=C(O)C=C1 +6.36 draft_01362_00013 73157181 O=C(O)C7OC(OC1C(OC(C(=O)O)C(O)C1(O))OC3CCC4(C)(C5C(=O)C=C2C6CC(C(=O)O)(C)CCC6(C)(CCC2(C)C5(C)(CCC4(C3(C)(CO))))))C(O)C(O)C7(O) +7.09 draft_01362_00014 5087640 O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OC(CO)C(O)C(O)C7(OC6OC(C)C(O)C(O)C6(O)))C(O)C8(O) +6.97 draft_01362_00015 15608234 O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OC(CO)C(O)C(O)C7(OC6OC(CO)C(O)C(O)C6(O)))C(O)C8(O) +5.15 draft_01362_00016 5281708 O=C1C(=COC=2C=C(O)C=CC1=2)C3=CC=C(O)C=C3 +7.63 draft_01362_00017 5280373 O=C1C(=COC2=CC(O)=CC(O)=C12)C3=CC=C(OC)C=C3 +4.51 draft_01362_00018 12442954 O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C4=CC=C(OC3OC(CO)C(O)C(O)C3(O))C(O)=C4 +5.37 draft_01362_00019 5280343 O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3 +6.14 draft_01362_00020 5281654 O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(OC)C=3 +6.69 draft_01362_00021 5280378 O=C1C=3C=CC(O)=CC=3(OC=C1C2=CC=C(OC)C=C2) +3.55 draft_01362_00022 10053626 O=C1C=C(OC=2C1=C(O)C(=C(O)C=2C3OC(CO)C(O)C3(O))C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C=C5 +3.59 draft_01362_00023 6426860 O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3(O))C=4C=CC(O)=C(O)C=4 +3.95 draft_01362_00024 4475102 O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3(O))C4=CC=C(O)C=C4 +5.89 draft_01362_00025 5280443 O=C1C=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3 +2.06 draft_01362_00026 193540 O=C1CNC(=O)C2CCCN12 +4.03 draft_01362_00027 102892 O=C1NC(C(=O)N2CCCC12)CC(C)C +2.87 draft_01362_00028 5280569 O=C1OC=2C(O)=C(O)C=CC=2(C=C1) +4.24 draft_01362_00029 5280460 O=C1OC2=CC(O)=C(OC)C=C2(C=C1) +4.36 draft_01362_00030 14524434 O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC=3C=C(O)C=C(O)C2=3)C=4C=C(OC)C(O)=C(OC)C=4 +3.54 draft_01362_00031 22630387 O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C=5C=CC(OC4OC(CO)C(O)C(O)C4(O))=C(O)C=5 +5.35 draft_01362_00032 11095 O=C2C=3C(O)=CC(O)=CC=3(OC(C=1C=CC(O)=C(O)C=1)C2) +7.42 draft_01362_00033 348130 O=C2C=3C(O)=CC(OC)=CC=3(OC(C1=CC=C(O)C=C1)C2) +3.52 draft_01362_00034 4636593 O=C2C=C(OC=3C=C(OC1OC(CO)C(O)C(O)C1(O))C(=C(O)C2=3)C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C=C5 +4.13 draft_01362_00035 14332446 O=C2C=C(OC3=CC(OC1OC(CO)C(O)C(O)C1(O))=C(O)C(O)=C23)C4=CC=C(O)C=C4 +3.94 draft_01362_00036 12305415 O=C3C(OC1OC(C)C(O)C(O)C1(O))=C(OC4=CC(OC2OC(C)C(O)C(O)C2(O))=CC(O)=C34)C5=CC=C(O)C=C5 +3.8 draft_01362_00037 13647412 O=C3C(OC2OC(CO)C(O)C(O)C2(OC1OC(CO)C(O)C(O)C1(O)))=C(OC=4C=C(O)C=C(O)C3=4)C5=CC=C(O)C=C5 +4.15 draft_01362_00038 74124649 O=C3C(OC2OC(CO)C(O)C(OC1OC(C)C(O)C(O)C1(O))C2(O))=C(OC=4C=C(O)C=C(O)C3=4)C5=CC=C(O)C=C5 +3.86 draft_01362_00039 5293655 O=C3C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC=4C=C(O)C=C(O)C3=4)C5=CC=C(O)C(O)=C5 +4.17 draft_01362_00040 6223069 O=C3C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC4=CC(O)=CC(O)=C34)C=5C=CC(O)=C(OC)C=5 +3.47 draft_01362_00041 12309901 O=C3C=4C=CC(OC1OC(CO)C(O)C(O)C1(O))=C(O)C=4(OC(C2=CC=C(O)C(O)=C2)C3) +4.52 draft_01362_00042 282013 O=C3C4=C(O)C=C(OC1OC(CO)C(O)C(O)C1(O))C=C4(OC(C2=CC=C(O)C=C2)C3) +4.73 draft_01362_00043 119216 O=CC=CC=1C=C(OC)C(O)=C(OC)C=1 +4.12 draft_01362_00044 25200809 OC(=O)CCC(N=C(O)CC1=CNC2=CC=CC=C12)C(O)=O +3.13 draft_01362_00045 1203 OC=3C=C(O)C2=C(OC(C=1C=CC(O)=C(O)C=1)C(O)C2)C=3 +5.15 draft_01362_00046 185914 OC1=CC=C(C=C1)CCC2=CC(O)=CC(O)=C2 +4.1 draft_01362_00047 53442196 OCC1OC(OC2=C(O)C(O)=C(C=C2)C(=O)C=CC2=CC(O)=C(O)C=C2)C(O)C(O)C1O +4.45 draft_01362_00048 12304737 OCC1OC(OC2=CC=C(C=C2O)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O +2.02 draft_01362_00049 13894650 O=C(O)C(N)CCC(=O)NC(C(=O)O)CSC +2.61 draft_01362_00050 13915667 OC=2C=C(O)C=3C=C(OC1OC(CO)C(O)C(O)C1(O))C(=[O+]C=3(C=2))C4=CC(O)=C(O)C(O)=C4 +2.77 draft_01362_00051 14779569 OCC1OC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O +2.8 draft_01362_00052 1148 O=C(O)C(N)CC2=CNC=1C=CC=CC=12 +2.91 draft_01362_00053 4481259 OC=2C=C(O)C3=CC(OC1OC(CO)C(O)C(O)C1(O))=C([O+]=C3(C=2))C=4C=CC(O)=C(O)C=4 +3.1 draft_01362_00054 3549960 O=C1C=C(OC=2C1=C(O)C(=C(O)C=2C3OC(CO)C(O)C(O)C3(O))C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C(O)=C5 +3.12 draft_01362_00055 12302249 OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O +3.25 draft_01362_00056 5351997 O=C4C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC=5C=C(OC3OC(C)C(O)C(O)C3(O))C=C(O)C4=5)C6=CC=C(O)C=C6 +3.27 draft_01362_00057 5385074 O=C3C(=COC1=C3(C=CC(O)=C1C2OC(CO)C(O)C(O)C2(O)))C4=CC=C(O)C=C4 +3.3 draft_01362_00058 3084407 O=C1C=C(OC=2C1=C(O)C(=C(O)C=2C3OC(CO)C(O)C(O)C3(O))C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C=C5 +3.42 draft_01362_00059 3515873 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC=C2CO +3.7 draft_01362_00060 14035324 O=C3C(OC1OC(CO)C(O)C(O)C1(O))=C(OC4=CC(OC2OC(C)C(O)C(O)C2(O))=CC(O)=C34)C5=CC=C(O)C=C5 +3.87 draft_01362_00061 159361 OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC([O-])=C2C=C1 +4.03 draft_01362_00062 5378597 O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C4=CC=C(O)C(O)=C4 +4.12 draft_01362_00063 5949214 O=C2C(O)=C(OC=3C(OC1OC(CO)C(O)C(O)C1(O))=C(O)C=C(O)C2=3)C4=CC=C(O)C(O)=C4 +4.15 draft_01362_00064 14238625 CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O +4.17 draft_01362_00065 5878729 OC1COC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)C(O)C1O +4.31 draft_01362_00066 17198 O=C(C=1C=C(OC)C(O)=C(OC)C=1)C +4.65 draft_01362_00067 601064 COC1OC2C(N(C)CCC3=C2C=C2OCOC2=C3)C2=C1C1=C(OCO1)C=C2 +4.95 draft_01362_00068 262500 OCC9OC(OC8C(O)C(OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6)C8(OC7OC(C)C(O)C(O)C7(O)))CO)C(O)C(O)C9(O) +5 draft_01362_00069 8417 O=C1OC2=CC(OC)=C(OC)C=C2(C=C1) +5.01 draft_01362_00070 4115417 OCC9OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6)C(OC7OC(C)C(O)C(O)C7(O))C(O)C9(OC8OC(C)C(O)C(O)C8(O)) +5.28 draft_01362_00071 13940823 O=C2C(O)=C(OC3=CC(OC1OC(C)C(O)C(O)C1(O))=CC(O)=C23)C4=CC=C(O)C=C4 +5.34 draft_01362_00072 5280445 O=C1C=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C(O)=C3 +5.73 draft_01362_00073 5358913 O=C2C(=COC3=CC(OC1OC(CO)C(O)C(O)C1(O))=CC(O)=C23)C4=CC=C(OC)C=C4 +5.95 draft_01362_00074 932 OC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2O +7.17 draft_01362_00075 2734580 OC1=CC2=C(OC(CC2=O)C2=CC=CC=C2)C=C1 diff --git a/raw_data/studies.tsv b/raw_data/studies.tsv index c407656bd..9aa62bf28 100644 --- a/raw_data/studies.tsv +++ b/raw_data/studies.tsv @@ -412,3 +412,4 @@ id name url pmid source method.type comment missing information authors mail 0413 ROASMI_6 10.1016/j.jpba.2019.06.042 Submitted by Fangyuan Sun column temperature Gregorio Peron, Jan Hošek, Sangeeta Rajbhandary, Deepak Raj Pant, Stefano Dall’Acqua 0414 ROASMI_67 10.1016/j.chroma.2014.05.003 Submitted by Fangyuan Sun column temperature José Robles-Molina, Felipe J. Lara-Ortega, Bienvenida Gilbert-López, Juan F. García-Reyes, Antonio Molina-Díaz 0415 ROASMI_83 10.1016/j.chroma.2015.11.014 Submitted by Fangyuan Sun Gudrun Nürenberg, Manoj Schulz, Uwe Kunkel, Thomas A. Ternes +0416 ROASMI_37 10.1038/s41592-019-0358-2 Submitted by Fangyuan Sun Flowrate:0.3-0.4 Tsugawa, H., Nakabayashi, R., Mori, T. et al