From 6c85cbb96fda8fc459e569551770d70f1f5e1982 Mon Sep 17 00:00:00 2001 From: "Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo" Date: Sun, 13 Oct 2024 12:46:40 +0000 Subject: [PATCH 1/4] added dataset dataset_23 --- raw_data/draft_23062/draft_23062_gradient.tsv | 9 +++ raw_data/draft_23062/draft_23062_info.tsv | 2 + .../draft_23062/draft_23062_metadata.yaml | 30 ++++++++++ raw_data/draft_23062/draft_23062_rtdata.tsv | 55 +++++++++++++++++++ 4 files changed, 96 insertions(+) create mode 100644 raw_data/draft_23062/draft_23062_gradient.tsv create mode 100644 raw_data/draft_23062/draft_23062_info.tsv create mode 100644 raw_data/draft_23062/draft_23062_metadata.yaml create mode 100644 raw_data/draft_23062/draft_23062_rtdata.tsv diff --git a/raw_data/draft_23062/draft_23062_gradient.tsv b/raw_data/draft_23062/draft_23062_gradient.tsv new file mode 100644 index 000000000..d0801606b --- /dev/null +++ b/raw_data/draft_23062/draft_23062_gradient.tsv @@ -0,0 +1,9 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.3 95 5 +1 0.3 95 5 +2 0.3 90 10 +9 0.3 67 33 +15 0.3 54 46 +16 0.3 30 70 +21 0.3 10 90 +22 0.3 10 90 diff --git a/raw_data/draft_23062/draft_23062_info.tsv b/raw_data/draft_23062/draft_23062_info.tsv new file mode 100644 index 000000000..4d87b6f45 --- /dev/null +++ b/raw_data/draft_23062/draft_23062_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +draft_23062 10.1039/c6ra10883k Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo dataset_23 Submitted by Fangyuan Sun. diff --git a/raw_data/draft_23062/draft_23062_metadata.yaml b/raw_data/draft_23062/draft_23062_metadata.yaml new file mode 100644 index 000000000..af9eb848a --- /dev/null +++ b/raw_data/draft_23062/draft_23062_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Phenomenex Kinetex XB-C18 + id: 2.1 + temperature: 35 + flowrate: 0.3 + 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: draft_23062 diff --git a/raw_data/draft_23062/draft_23062_rtdata.tsv b/raw_data/draft_23062/draft_23062_rtdata.tsv new file mode 100644 index 000000000..e4cfb1b5f --- /dev/null +++ b/raw_data/draft_23062/draft_23062_rtdata.tsv @@ -0,0 +1,55 @@ +rt comment id pubchem.cid pubchem.smiles.isomeric +3.11 draft_23062_00001 5280633 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O +3.9 draft_23062_00002 5316860 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO +3.92 draft_23062_00003 1794427 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O +4.17 draft_23062_00004 6443665 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CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C +16.38 draft_23062_00049 5319022 CCC/C=C\1/C2=C(C=CCC2)C(=O)O1 +16.59 draft_23062_00050 11468733 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C +17.34 draft_23062_00051 9852086 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C +17.44 draft_23062_00052 119307 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C +17.54 draft_23062_00053 54580480 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C +18.22 draft_23062_00054 70698035 CCC/C=C\1/C2=C([C@H]3[C@@H](CC2)[C@@H]4CC[C@@]3\5C(=C4)C(=O)O/C5=C\CCC)C(=O)O1 From 1a9316730c50ce35d159ad14230624998efd969d Mon Sep 17 00:00:00 2001 From: Github Actions Date: Sun, 13 Oct 2024 13:04:19 +0000 Subject: [PATCH 2/4] Preprocessing draft_23062 --- ...ft_23062_descriptors_canonical_success.tsv | 55 +++++++++ ...aft_23062_descriptors_isomeric_success.tsv | 55 +++++++++ ...2_fingerprints_ecfp6_canonical_success.tsv | 55 +++++++++ ...62_fingerprints_ecfp6_isomeric_success.tsv | 55 +++++++++ ...2_fingerprints_maccs_canonical_success.tsv | 55 +++++++++ ...62_fingerprints_maccs_isomeric_success.tsv | 55 +++++++++ ...fingerprints_pubchem_canonical_success.tsv | 55 +++++++++ ..._fingerprints_pubchem_isomeric_success.tsv | 55 +++++++++ .../draft_23062/draft_23062_gradient.tsv | 9 ++ .../draft_23062/draft_23062_info.tsv | 2 + .../draft_23062/draft_23062_metadata.tsv | 2 + .../draft_23062_report_canonical.pdf | Bin 0 -> 10178 bytes .../draft_23062_report_isomeric.pdf | Bin 0 -> 10167 bytes .../draft_23062_rtdata_canonical_success.tsv | 55 +++++++++ .../draft_23062_rtdata_isomeric_success.tsv | 55 +++++++++ .../draft_23062_validation_qspr_outliers.tsv | 4 + processed_data/studies.tsv | 1 + raw_data/draft_23062/draft_23062_metadata.tsv | 2 + raw_data/draft_23062/draft_23062_rtdata.tsv | 110 +++++++++--------- .../draft_23062/draft_23062_rtdata.tsv.old | 55 +++++++++ raw_data/studies.tsv | 1 + 21 files changed, 681 insertions(+), 55 deletions(-) create mode 100644 processed_data/draft_23062/draft_23062_descriptors_canonical_success.tsv create mode 100644 processed_data/draft_23062/draft_23062_descriptors_isomeric_success.tsv create mode 100644 processed_data/draft_23062/draft_23062_fingerprints_ecfp6_canonical_success.tsv create mode 100644 processed_data/draft_23062/draft_23062_fingerprints_ecfp6_isomeric_success.tsv create mode 100644 processed_data/draft_23062/draft_23062_fingerprints_maccs_canonical_success.tsv create mode 100644 processed_data/draft_23062/draft_23062_fingerprints_maccs_isomeric_success.tsv create mode 100644 processed_data/draft_23062/draft_23062_fingerprints_pubchem_canonical_success.tsv create mode 100644 processed_data/draft_23062/draft_23062_fingerprints_pubchem_isomeric_success.tsv create mode 100644 processed_data/draft_23062/draft_23062_gradient.tsv create mode 100644 processed_data/draft_23062/draft_23062_info.tsv create mode 100644 processed_data/draft_23062/draft_23062_metadata.tsv create mode 100644 processed_data/draft_23062/draft_23062_report_canonical.pdf create mode 100644 processed_data/draft_23062/draft_23062_report_isomeric.pdf create mode 100644 processed_data/draft_23062/draft_23062_rtdata_canonical_success.tsv create mode 100644 processed_data/draft_23062/draft_23062_rtdata_isomeric_success.tsv create mode 100644 processed_data/draft_23062/draft_23062_validation_qspr_outliers.tsv create mode 100644 raw_data/draft_23062/draft_23062_metadata.tsv create mode 100644 raw_data/draft_23062/draft_23062_rtdata.tsv.old diff --git a/processed_data/draft_23062/draft_23062_descriptors_canonical_success.tsv b/processed_data/draft_23062/draft_23062_descriptors_canonical_success.tsv new file mode 100644 index 000000000..af98fb676 --- /dev/null +++ b/processed_data/draft_23062/draft_23062_descriptors_canonical_success.tsv @@ -0,0 +1,55 @@ +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 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20,26,56,71,72,73,89,94,128,134,139,141,153,180,197,217,241,243,245,253,261,304,311,326,327,330,369,374,396,444,448,452,461,487,498,508,550,551,562,587,592,617,620,626,639,640,676,681,693,712,714,719,733,741,742,763,773,783,791,821,823,825,837,848,850,855,921,936,943,947,955,968,974,992,994 +draft_23062_00005 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 +draft_23062_00006 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 +draft_23062_00007 15,26,73,89,93,128,134,153,170,195,220,226,245,260,269,299,311,316,326,327,330,335,346,347,353,361,369,379,381,435,438,442,461,473,476,486,500,508,515,527,550,562,597,626,628,640,660,661,683,687,697,701,719,724,748,753,787,791,793,797,798,811,827,835,882,918,922,936,968,970,974,1007 +draft_23062_00008 9,15,30,73,89,128,134,153,159,170,220,223,226,243,245,260,299,311,316,326,327,330,335,346,347,353,359,361,369,381,435,438,446,461,469,473,476,486,508,513,515,550,554,562,570,573,597,626,628,640,660,661,683,687,701,719,724,736,748,772,787,791,793,827,836,882,899,936,968,970,974,978,1017 +draft_23062_00009 15,16,17,21,35,89,110,118,134,153,170,195,210,215,219,220,245,260,311,320,330,335,336,347,350,353,369,392,395,399,419,435,438,461,473,486,499,500,508,512,515,529,547,550,555,562,579,620,626,640,648,660,661,676,683,719,724,727,733,734,748,750,753,759,780,785,787,791,798,816,827,863,872,918,935,936,947,948,968,974,994,996,1006 +draft_23062_00010 12,15,20,26,71,72,73,77,89,93,94,128,134,139,141,153,180,197,202,207,210,216,243,245,250,253,261,288,297,304,308,311,326,327,330,369,373,390,396,410,418,433,444,448,452,458,461,498,508,529,534,538,550,551,562,574,576,592,620,626,633,637,639,640,643,647,668,676,681,689,693,697,704,712,714,719,727,733,741,742,757,763,773,791,804,825,837,843,848,850,855,874,936,937,943,947,951,955,968,974,980,982,985,992,994,997,1001,1009,1011 +draft_23062_00011 5,15,19,20,26,52,72,73,77,79,80,89,93,128,134,141,153,180,197,210,212,245,253,261,269,288,304,311,326,327,330,349,369,410,412,418,442,452,458,460,461,462,508,541,550,551,562,592,603,620,626,633,637,640,643,676,681,706,707,711,712,714,719,727,733,741,745,763,791,823,825,828,836,840,848,850,855,868,872,883,919,936,947,951,955,963,968,973,974,982,985,994,1011 +draft_23062_00012 15,16,17,21,73,89,118,134,153,170,195,219,220,245,311,326,327,330,335,346,347,350,353,369,395,419,435,438,461,473,499,500,508,515,529,550,562,597,620,626,640,648,660,661,676,683,719,724,733,748,750,753,759,780,787,791,798,827,872,918,935,936,947,968,974,996,1006 +draft_23062_00013 15,20,21,26,73,89,94,120,134,141,147,148,213,226,259,304,313,347,353,369,371,381,430,476,508,515,538,543,547,550,551,570,598,599,626,640,675,712,717,719,727,735,737,762,768,819,825,850,855,888,912,936,940,968 +draft_23062_00014 14,15,20,26,35,60,64,72,73,89,120,122,144,153,170,222,224,240,253,257,260,261,285,307,311,326,327,330,333,336,346,347,361,363,368,369,392,399,415,430,435,442,456,460,461,486,499,505,517,534,547,550,555,557,562,569,570,571,573,579,585,592,601,613,620,626,629,651,656,660,663,698,705,706,708,719,734,746,757,762,769,772,785,787,791,804,816,819,835,836,840,845,850,852,861,874,920,936,948,964,974,977,988,994,999,1011,1014 +draft_23062_00015 14,15,20,26,35,60,64,72,73,82,89,120,122,144,153,170,222,224,253,257,260,261,285,307,311,326,327,330,333,336,346,347,361,363,368,369,392,399,415,430,435,442,456,460,461,486,499,505,507,517,534,547,550,555,557,562,569,570,571,573,579,585,592,601,613,620,626,629,651,656,660,663,698,705,706,708,719,734,746,757,762,769,772,785,787,791,804,816,819,835,836,840,845,850,852,861,874,920,936,948,964,974,977,988,994,999,1011,1014 +draft_23062_00016 15,19,26,35,62,64,89,123,134,153,182,215,219,245,281,319,321,360,390,417,442,448,461,508,567,573,604,626,656,671,715,748,751,752,764,765,772,785,836,850,884,936,943,948,985,994,1022 +draft_23062_00017 15,20,26,35,37,48,60,64,67,73,89,120,143,144,153,170,173,187,210,219,222,234,240,252,253,257,260,261,264,275,285,307,311,323,326,327,330,346,347,361,369,390,408,415,430,435,442,450,452,456,461,467,481,492,494,499,507,517,531,550,562,569,570,573,576,585,608,609,620,626,651,655,656,660,663,698,706,708,711,719,734,757,760,762,766,769,770,772,773,783,787,791,799,804,836,850,852,861,874,883,920,935,936,948,964,974,977,988,999,1009,1011,1016 +draft_23062_00018 4,5,8,14,15,20,26,35,60,64,72,73,89,120,133,142,144,153,158,170,173,194,222,224,253,257,260,261,285,307,311,323,326,327,330,333,346,347,361,363,368,369,390,415,430,435,442,456,460,461,467,494,499,507,517,534,535,550,557,562,569,570,571,573,579,585,592,608,620,626,629,656,660,663,667,698,705,706,708,711,712,719,734,746,757,762,769,770,772,773,782,787,791,813,819,835,836,840,845,850,852,861,874,883,887,920,936,948,964,974,977,988,993,999,1011,1014 +draft_23062_00019 15,19,26,35,62,64,89,123,134,153,182,215,219,245,281,319,321,360,390,417,442,448,461,508,567,573,604,626,656,671,715,748,751,752,764,765,772,785,836,850,884,936,943,948,985,994,1022 +draft_23062_00020 16,20,26,71,72,73,89,94,128,134,139,141,153,180,197,207,243,245,250,253,256,261,270,304,311,326,327,330,350,353,369,381,396,438,444,452,461,464,480,498,508,511,526,550,551,562,579,586,592,620,626,628,639,640,647,676,681,692,693,712,714,719,727,733,741,742,752,760,763,791,825,837,838,848,850,855,871,902,936,947,955,968,974,992,994 +draft_23062_00021 14,15,20,26,35,60,64,72,73,89,120,122,144,153,170,222,224,240,253,257,260,261,285,307,311,326,327,330,333,346,347,361,363,368,369,415,430,435,442,456,460,461,499,507,517,534,550,557,562,569,570,571,573,579,585,592,601,620,626,629,651,656,660,663,698,705,706,708,719,746,757,762,769,772,787,791,804,819,835,836,840,845,850,852,861,874,920,936,948,964,974,977,988,999,1011,1014 +draft_23062_00022 4,14,15,20,26,59,64,68,72,73,89,91,134,144,153,161,170,173,178,214,220,222,240,253,257,260,270,284,302,307,311,323,326,327,330,333,346,347,361,369,385,390,397,400,415,426,428,430,435,449,461,467,476,494,499,507,509,517,557,562,564,566,570,573,576,579,585,608,620,626,651,656,660,663,684,698,706,708,717,719,721,734,738,757,760,762,767,770,772,787,791,804,836,840,845,850,852,861,876,883,886,926,936,940,948,957,964,968,974,977,979,988,999,1011,1014,1022 +draft_23062_00023 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 +draft_23062_00024 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 +draft_23062_00025 14,15,20,23,26,29,35,60,64,72,73,89,144,153,161,170,173,220,222,224,240,253,257,260,261,285,288,303,307,311,323,326,327,330,333,346,347,361,368,369,390,415,418,428,430,435,450,460,461,467,494,499,507,516,517,554,557,562,569,570,571,573,576,579,585,592,608,620,626,651,656,660,663,698,706,708,719,721,734,757,760,762,770,772,775,787,791,804,819,835,836,840,845,850,852,861,883,936,948,964,974,977,988,989,994,998,999,1014,1022 +draft_23062_00026 4,5,8,14,15,20,26,35,45,60,64,72,89,133,142,144,153,158,161,170,173,179,191,193,194,220,222,246,253,257,260,284,285,303,307,311,323,326,327,330,333,336,346,347,361,368,369,384,390,392,399,415,428,430,435,460,461,467,482,486,494,499,507,517,547,555,557,562,570,571,573,579,585,592,608,613,620,626,628,645,648,656,660,663,667,686,690,698,706,708,711,712,719,734,757,762,770,772,782,785,787,791,797,813,816,836,840,845,850,852,861,883,887,896,914,936,948,964,974,977,988,989,993,994,999,1001,1014,1017,1018,1019,1022 +draft_23062_00027 14,15,20,26,35,60,64,73,89,92,120,144,145,153,170,173,222,224,240,257,260,261,265,285,307,311,323,326,327,330,333,344,346,347,352,361,363,368,369,373,378,390,430,435,436,442,445,456,460,461,467,475,494,499,517,534,535,550,562,569,571,573,576,592,608,626,629,651,656,660,663,698,705,706,719,734,746,757,760,762,769,770,772,773,787,791,804,819,835,836,840,850,852,874,883,920,936,948,964,974,977,979,999,1011,1014 +draft_23062_00028 4,5,14,15,20,26,35,45,60,64,72,73,89,144,153,158,161,170,173,179,191,193,220,222,240,242,253,257,260,285,303,307,311,323,326,327,330,333,336,346,347,350,361,368,369,372,384,390,392,399,415,428,430,435,460,461,467,482,486,494,499,505,506,507,517,547,555,557,562,570,571,573,576,579,585,592,608,620,626,628,648,651,656,660,663,686,698,706,708,711,712,719,734,757,760,762,770,772,782,785,787,791,797,804,813,816,836,840,845,850,852,861,883,887,896,931,936,948,964,973,974,977,988,989,993,994,999,1014,1018,1022 +draft_23062_00029 15,16,17,26,93,98,134,245,326,335,350,353,379,438,459,461,499,500,508,515,529,550,620,626,640,661,676,683,733,748,750,759,780,797,798,827,835,918,922,935,936,947,968,1006,1007 +draft_23062_00030 4,5,8,14,15,20,26,35,60,64,89,92,120,133,142,144,145,153,158,170,173,194,222,224,257,260,261,265,285,307,311,323,326,327,330,333,344,346,347,352,361,363,368,369,373,378,390,430,435,436,442,445,456,460,461,467,475,494,499,517,534,535,550,569,571,573,592,608,626,629,656,663,667,698,705,706,711,712,719,734,746,757,762,769,770,772,773,782,787,791,813,819,835,836,840,850,852,874,883,887,920,936,948,964,974,977,979,993,999,1011,1014 +draft_23062_00031 4,5,8,14,15,20,26,35,45,60,64,72,73,89,142,144,153,158,161,170,173,179,191,193,194,220,222,240,246,253,257,260,284,285,303,307,311,323,326,327,330,333,336,346,347,361,368,369,384,390,392,399,415,428,430,435,460,461,467,482,486,494,499,507,517,547,555,557,562,570,571,573,576,579,585,592,608,613,620,626,628,645,648,651,656,660,663,667,686,698,706,708,711,712,719,734,757,760,762,770,772,782,785,787,791,797,804,813,816,836,840,845,850,852,861,883,887,896,914,936,948,964,974,977,988,989,993,994,999,1001,1014,1017,1018,1019,1022 +draft_23062_00032 4,5,8,14,15,20,26,35,60,64,89,92,120,133,142,144,145,153,158,170,173,194,222,224,257,260,261,265,285,307,311,323,326,327,330,333,344,346,347,352,361,363,368,369,373,378,390,430,435,436,442,445,456,460,461,467,475,494,499,517,534,535,550,569,571,573,592,608,626,629,656,663,667,698,705,706,711,712,719,734,746,757,762,769,770,772,773,782,787,791,813,819,835,836,840,850,852,874,883,887,920,936,948,964,974,977,979,993,999,1011,1014 +draft_23062_00033 14,15,20,26,35,60,64,89,92,120,144,145,153,170,173,210,215,222,224,257,260,261,265,285,307,311,320,323,326,327,330,333,344,346,347,352,361,363,368,369,373,378,390,430,435,436,442,445,456,460,461,467,475,477,494,499,517,534,535,550,562,569,571,573,592,608,626,629,651,656,663,698,705,706,719,727,734,746,757,760,762,769,770,772,773,787,791,804,819,835,836,840,850,852,863,874,883,920,936,939,948,964,974,977,979,999,1011,1014 +draft_23062_00034 14,15,20,26,35,45,60,64,72,73,89,144,153,161,170,173,179,191,193,220,222,240,253,257,260,285,303,307,311,323,326,327,330,333,336,346,347,361,368,369,384,390,392,399,415,428,430,435,460,461,467,482,486,494,499,505,507,517,547,555,557,562,570,571,573,576,579,585,592,608,613,620,626,628,648,651,656,660,663,686,698,706,708,712,719,734,757,760,762,770,772,785,787,791,797,804,816,836,840,845,850,852,861,883,896,936,948,964,974,977,988,989,994,999,1014,1018,1022 +draft_23062_00035 14,15,20,26,35,60,64,73,89,92,120,122,144,145,153,170,222,224,240,257,260,261,265,285,307,311,326,327,330,333,344,346,347,352,361,363,368,369,373,378,430,435,436,442,445,456,460,461,475,499,517,534,550,562,569,571,573,592,601,626,629,651,656,660,663,698,705,706,719,746,757,762,769,772,787,791,804,819,835,836,840,850,852,874,920,936,948,964,974,977,979,999,1011,1014 +draft_23062_00036 12,14,15,20,26,35,39,45,60,64,72,73,82,89,94,126,144,153,161,170,173,179,191,193,208,220,222,252,253,257,260,285,303,307,311,323,326,327,330,333,336,346,347,361,368,369,384,390,392,399,415,428,430,435,460,461,467,472,480,482,486,494,499,505,507,508,517,539,544,547,555,557,562,570,571,573,576,579,585,592,608,613,620,626,628,640,646,648,651,656,660,663,686,698,706,708,712,719,727,734,757,760,762,770,772,785,787,791,797,804,816,836,840,845,850,852,861,883,896,936,948,951,964,974,977,988,989,994,999,1014,1018,1022 +draft_23062_00037 14,15,20,26,35,45,60,64,72,73,89,144,153,161,170,173,179,191,193,220,222,240,253,257,260,285,303,307,311,323,326,327,330,333,336,346,347,361,368,369,384,390,392,399,415,428,430,435,460,461,467,482,486,494,499,505,507,517,547,555,557,562,570,571,573,576,579,585,592,608,613,620,626,628,648,651,656,660,663,686,698,706,708,712,719,734,741,757,760,762,770,772,785,787,791,797,804,816,836,840,845,850,852,853,861,883,896,936,948,964,974,977,988,989,994,999,1014,1018,1022 +draft_23062_00038 14,15,20,26,35,60,64,73,89,92,120,122,144,145,153,170,222,224,240,257,260,261,265,285,307,311,326,327,330,333,344,346,347,352,361,363,368,369,373,378,430,435,436,442,445,456,460,461,475,499,517,534,550,562,569,571,573,592,601,626,629,651,656,660,663,698,705,706,719,746,757,762,769,772,787,791,804,819,835,836,840,850,852,874,920,936,948,964,974,977,979,999,1011,1014 +draft_23062_00039 8,14,15,20,26,27,35,56,60,68,73,80,89,94,134,153,156,161,169,170,174,179,193,207,215,220,222,238,240,250,252,253,260,268,274,282,285,289,303,311,326,327,330,346,347,363,369,377,384,385,390,401,410,425,435,443,461,467,473,479,482,494,495,499,502,508,517,562,572,576,604,608,626,635,636,651,656,660,674,677,678,686,691,695,712,719,727,736,746,747,755,760,762,770,772,787,791,797,804,819,841,843,852,866,872,883,908,916,936,948,956,968,974,980,989,995,1009,1010,1014,1018,1022 +draft_23062_00040 4,5,14,15,20,26,35,45,60,64,72,73,89,144,153,158,161,170,173,179,191,193,220,222,240,242,253,257,260,285,303,307,311,323,326,327,330,333,336,346,347,350,361,368,369,372,384,390,399,415,428,430,435,460,461,467,482,486,494,499,506,507,517,547,555,557,562,570,571,573,576,579,585,592,608,620,626,628,648,651,656,660,663,686,698,706,708,711,712,719,734,757,760,762,770,772,782,785,787,791,797,804,813,816,836,840,845,850,852,861,883,887,896,936,948,964,973,974,977,988,989,993,994,999,1014,1018,1022 +draft_23062_00041 14,15,20,26,35,45,60,64,72,73,89,144,153,161,170,173,179,191,193,220,222,240,253,257,260,285,303,307,311,323,326,327,330,333,346,347,361,368,369,384,390,415,428,430,435,460,461,467,482,494,499,507,517,557,562,570,571,573,576,579,585,592,608,620,626,628,648,651,656,660,663,686,698,706,708,712,719,734,757,760,762,770,772,787,791,797,804,836,840,845,850,852,861,883,896,936,948,964,974,977,988,989,999,1014,1018,1022 +draft_23062_00042 12,14,15,20,26,35,39,45,60,64,72,73,82,89,94,126,144,153,161,170,173,179,191,193,208,220,222,252,253,257,260,285,303,307,311,323,326,327,330,333,346,347,361,368,369,384,390,399,415,428,430,435,460,461,467,472,480,482,494,499,507,508,517,539,544,555,557,562,570,571,573,576,579,585,592,608,620,626,628,640,646,648,651,656,660,663,686,698,706,708,712,719,727,734,757,760,762,770,772,785,787,791,797,804,836,840,845,850,852,861,883,896,936,948,951,964,974,977,988,989,999,1014,1018,1022 +draft_23062_00043 14,15,20,26,35,45,60,64,72,73,82,89,106,144,153,161,170,179,191,193,220,222,253,257,260,285,303,307,311,326,327,330,333,336,346,347,361,368,369,384,392,399,415,430,435,460,461,482,486,499,505,507,517,547,555,557,562,570,571,573,579,585,592,613,620,626,628,648,651,656,660,663,683,686,698,706,708,712,719,734,757,762,772,785,787,791,797,804,816,836,840,845,850,852,861,896,936,948,964,974,977,988,994,999,1014,1018,1022 +draft_23062_00044 4,5,8,14,15,20,26,30,35,58,60,64,89,115,120,133,142,153,158,170,173,194,222,224,231,257,260,261,285,311,323,326,327,330,346,347,361,363,368,369,371,384,390,430,435,442,456,460,461,467,494,499,517,530,534,535,537,550,569,571,573,582,608,619,626,629,656,663,667,698,705,706,711,712,713,719,734,737,739,743,746,754,756,757,762,769,770,772,773,782,787,791,813,819,835,836,850,852,874,879,883,887,920,936,948,964,968,974,993,1011,1014 +draft_23062_00045 14,15,20,26,30,35,58,60,64,73,89,115,120,122,153,170,222,224,231,240,257,260,261,285,311,326,327,330,346,347,361,363,368,369,371,384,430,435,442,456,460,461,499,517,530,534,537,550,562,569,571,573,582,601,619,626,629,651,656,660,663,698,705,706,713,719,737,739,743,746,754,756,757,762,769,772,787,791,804,819,835,836,850,852,874,879,920,936,948,964,968,974,1011,1014 +draft_23062_00046 14,15,20,26,35,45,60,64,72,73,89,106,144,153,161,170,179,191,193,220,222,240,253,257,260,285,303,307,311,326,327,330,333,346,347,361,368,369,384,415,430,435,460,461,482,499,507,517,557,562,570,571,573,579,585,592,620,626,628,648,651,656,660,663,683,686,698,706,708,712,719,757,762,772,787,791,797,804,836,840,845,850,852,861,896,936,948,964,974,977,988,999,1014,1018,1022 +draft_23062_00047 14,15,20,26,35,45,60,64,73,89,92,144,145,153,161,170,173,179,191,193,220,222,240,257,260,265,285,303,307,311,323,326,327,330,333,344,346,347,352,361,368,369,373,378,384,390,428,430,435,436,445,460,461,467,475,482,494,499,507,517,562,571,573,576,592,608,626,628,648,651,656,660,663,686,698,706,712,719,734,757,760,762,770,772,787,791,797,804,836,840,850,852,883,896,936,948,964,974,977,979,989,999,1014,1018,1022 +draft_23062_00048 14,15,20,26,35,45,60,64,73,89,92,144,145,153,161,170,173,179,191,193,220,222,240,257,260,265,285,303,307,311,323,326,327,330,333,344,346,347,352,361,368,369,373,378,384,390,428,430,435,436,445,460,461,467,475,482,494,499,507,517,562,571,573,576,592,608,626,628,648,651,656,660,663,686,698,706,712,719,734,757,760,762,770,772,787,791,797,804,836,840,850,852,883,896,936,948,964,974,977,979,989,999,1014,1018,1022 +draft_23062_00049 15,19,59,62,64,110,134,153,215,229,245,248,254,301,305,307,321,340,396,418,442,452,461,508,529,562,567,643,656,715,723,748,765,785,834,850,884,948,968,985,987,994,999,1022 +draft_23062_00050 14,15,20,23,26,35,60,64,89,92,144,145,153,222,224,257,261,265,285,307,326,333,344,352,361,368,373,378,418,430,436,445,450,460,475,499,517,550,569,571,573,592,626,656,663,698,706,721,757,762,763,769,772,791,819,835,836,840,850,852,920,936,948,964,974,977,979,994,998,999,1011,1014 +draft_23062_00051 14,15,20,26,35,45,60,64,72,73,89,144,153,170,179,191,193,214,222,253,257,285,307,311,326,327,330,333,346,347,361,368,369,384,415,430,435,460,461,482,499,507,517,557,562,570,571,573,579,585,592,595,620,626,628,648,654,656,660,663,698,706,708,719,757,762,769,772,786,787,791,836,840,845,850,852,861,896,920,936,948,964,974,977,988,999,1014 +draft_23062_00052 14,15,20,26,35,45,60,64,73,89,92,106,144,145,153,161,170,179,191,193,220,222,240,257,260,265,285,303,307,311,326,327,330,333,344,346,347,352,361,368,369,373,378,384,430,435,436,445,460,461,475,482,499,507,517,562,571,573,592,626,628,648,651,656,660,663,683,686,698,706,712,719,757,762,772,787,791,797,804,836,840,850,852,896,936,948,964,974,977,979,999,1014,1018,1022 +draft_23062_00053 14,15,20,26,35,45,60,64,73,89,92,106,144,145,153,161,170,179,191,193,220,222,240,257,260,265,285,303,307,311,326,327,330,333,344,346,347,352,361,368,369,373,378,384,430,435,436,445,460,461,475,482,499,507,517,562,571,573,592,626,628,648,651,656,660,663,683,686,698,706,712,719,757,762,772,787,791,797,804,836,840,850,852,896,936,948,964,974,977,979,999,1014,1018,1022 +draft_23062_00054 15,19,26,48,62,64,84,89,111,133,134,146,153,169,175,180,215,217,222,245,281,315,319,321,330,390,404,442,443,448,460,461,508,511,527,549,555,565,566,567,573,607,636,639,656,662,667,715,726,748,749,763,765,767,772,785,823,843,848,850,884,921,937,943,948,951,960,968,985,994,1022 diff --git a/processed_data/draft_23062/draft_23062_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/draft_23062/draft_23062_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..e710b082b --- /dev/null +++ b/processed_data/draft_23062/draft_23062_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,55 @@ +id bits.on +draft_23062_00001 15,20,21,26,39,66,73,89,94,97,134,141,147,148,161,187,193,209,213,226,227,298,304,347,353,369,371,381,430,476,490,508,515,550,551,570,588,595,598,599,626,640,675,712,717,719,727,735,737,762,768,800,819,825,850,855,898,936,968,1015 +draft_23062_00002 1,4,10,29,64,85,89,93,120,134,153,160,170,200,216,220,239,289,300,304,311,312,319,326,347,351,442,461,493,515,533,549,551,557,562,602,626,689,705,719,743,744,778,811,825,850,888,921,931,936,948,968,974 +draft_23062_00003 15,20,21,26,39,73,89,94,97,134,141,147,148,161,174,187,193,213,226,227,298,304,347,353,369,371,381,430,476,490,508,515,550,551,570,589,598,599,626,640,675,712,717,719,727,735,737,762,768,800,819,825,850,855,898,936,968,987,1010 +draft_23062_00004 2,7,20,26,60,71,72,85,89,94,134,139,140,141,153,154,170,197,243,245,261,279,292,304,311,312,326,351,393,402,427,442,444,448,452,461,463,473,498,508,550,551,562,608,620,626,640,673,676,689,693,712,714,718,719,733,741,743,763,773,821,825,837,844,850,855,888,931,933,936,943,944,947,968,974,991,992,1001 +draft_23062_00005 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 +draft_23062_00006 15,16,17,21,30,58,89,92,93,134,153,177,195,200,220,226,245,247,260,269,278,279,298,300,321,330,335,337,347,351,353,361,369,381,419,423,438,442,461,471,476,493,500,508,511,515,523,529,533,550,555,557,562,588,591,626,635,640,648,651,661,676,683,691,700,719,748,750,759,785,798,808,811,827,872,918,927,935,936,947,948,968,970,974,994,996,1006,1015 +draft_23062_00007 15,23,26,85,89,93,128,134,153,195,200,216,220,226,241,245,260,269,300,311,316,320,326,335,347,351,353,361,369,379,381,438,442,461,476,486,493,500,508,515,527,533,550,557,562,602,626,640,661,683,686,687,689,697,719,743,748,753,793,797,798,811,827,835,918,922,936,968,970,974,1007 +draft_23062_00008 9,15,23,30,85,89,93,128,134,153,159,200,216,220,223,226,241,243,245,260,300,311,316,320,326,335,347,351,353,359,361,369,381,438,442,446,461,469,476,486,493,508,513,515,533,550,554,557,562,570,573,602,626,640,661,683,686,687,689,719,736,743,748,772,793,827,836,899,936,968,970,974,978,1017 +draft_23062_00009 15,16,17,21,30,58,89,92,93,134,153,177,200,219,220,245,247,260,278,279,298,300,321,330,335,337,347,350,351,353,395,419,423,438,442,461,471,493,499,500,508,511,515,523,529,533,550,555,557,562,620,626,635,640,648,651,661,676,683,691,700,719,733,748,750,759,780,785,798,808,827,872,918,927,935,936,947,948,968,974,994,996,1006,1015 +draft_23062_00010 2,7,15,20,26,60,71,72,77,85,89,93,94,118,119,134,135,139,141,153,161,170,197,207,243,245,261,277,288,304,308,311,312,323,326,351,356,383,386,390,391,402,410,418,427,442,444,448,452,461,463,473,498,508,529,534,538,546,550,551,562,563,574,576,606,608,620,626,633,637,640,676,689,693,701,712,714,719,727,733,741,743,757,763,773,785,804,817,822,825,837,843,850,855,931,933,936,942,943,947,951,957,968,974,980,982,985,992,996,1001 +draft_23062_00011 2,7,15,20,26,28,31,39,72,77,79,85,89,93,134,141,153,170,197,212,245,261,266,288,301,304,308,311,312,326,348,351,402,410,411,418,423,427,442,452,460,461,462,467,473,475,505,508,541,550,551,557,562,581,603,620,626,633,637,640,645,676,689,706,711,712,714,719,727,733,741,743,745,763,772,806,809,825,850,855,872,933,936,947,951,963,968,973,974,982,985,1020 +draft_23062_00012 15,16,17,21,30,85,89,92,93,134,153,200,216,219,220,245,278,300,311,326,330,335,347,350,351,353,395,419,438,442,461,493,499,500,508,515,523,529,533,550,557,562,602,620,626,640,648,661,676,683,689,719,733,743,748,750,759,780,798,827,872,918,935,936,947,968,974,996,1006 +draft_23062_00013 15,20,21,26,73,89,94,97,134,141,147,148,161,213,226,227,278,298,304,347,353,369,371,381,430,476,490,508,515,550,551,570,598,599,607,626,640,667,675,712,717,719,727,735,737,762,768,800,819,822,825,850,855,898,936,968 +draft_23062_00014 4,5,15,20,26,35,39,60,64,71,74,78,80,81,85,89,93,120,144,153,160,177,182,200,216,222,224,260,261,266,267,277,278,279,285,298,300,307,311,312,314,321,326,330,334,345,347,351,361,400,430,434,442,461,471,480,493,499,507,517,531,545,550,552,555,556,557,562,569,573,585,590,591,593,594,602,605,619,626,635,651,656,663,681,689,698,700,718,719,743,757,762,772,773,819,822,834,850,876,915,926,936,948,963,964,974,977,979,994,999,1015,1023 +draft_23062_00015 14,15,20,26,35,60,64,72,73,82,89,120,122,144,153,170,222,224,253,257,260,261,285,307,311,326,327,330,333,336,346,347,361,363,368,369,392,399,415,430,435,442,456,460,461,486,499,505,507,517,534,547,550,555,557,562,569,570,571,573,579,585,592,601,613,620,626,629,651,656,660,663,698,705,706,708,719,734,746,757,762,769,772,785,787,791,804,816,819,835,836,840,845,850,852,861,874,920,936,948,964,974,977,988,994,999,1011,1014 +draft_23062_00016 15,19,62,64,89,105,134,153,155,169,215,245,281,319,321,332,390,413,433,442,448,461,508,509,516,567,571,573,626,656,715,748,765,772,785,805,850,861,866,884,936,937,943,948,985,994,1022 +draft_23062_00017 15,20,26,35,36,57,60,64,67,74,85,89,93,141,144,153,160,193,200,216,222,227,260,261,285,299,300,307,311,326,334,347,351,352,361,382,388,400,413,418,430,440,442,443,445,450,461,467,481,492,493,499,500,517,550,557,562,585,590,597,602,605,619,621,623,626,654,663,676,677,689,698,703,711,719,732,743,744,747,750,757,762,769,772,773,783,788,791,808,818,834,837,850,852,853,867,873,915,920,936,948,951,964,965,974,977,999,1003,1009,1011 +draft_23062_00018 5,7,15,20,26,35,39,60,64,71,74,78,80,81,85,89,93,97,120,144,153,160,200,208,222,224,260,261,266,267,277,278,285,299,300,307,311,312,314,326,330,334,337,345,347,351,361,400,430,434,442,445,461,467,480,493,495,499,507,517,531,545,550,552,556,557,562,569,573,575,585,590,591,597,602,605,619,626,654,656,663,681,685,689,698,711,718,719,743,747,757,762,765,772,773,782,809,819,822,834,850,876,915,926,936,948,951,954,963,964,974,977,999,1003,1023 +draft_23062_00019 15,19,39,62,64,89,134,146,153,166,169,215,245,281,319,321,332,390,442,448,461,502,508,537,559,567,571,573,597,626,645,656,715,748,765,772,785,850,884,936,937,943,948,985,994,1012,1022 +draft_23062_00020 16,20,26,71,72,73,89,94,128,134,139,141,153,180,197,207,243,245,250,253,256,261,270,304,311,326,327,330,350,353,369,381,396,438,444,452,461,464,480,498,508,511,526,550,551,562,579,586,592,620,626,628,639,640,647,676,681,692,693,712,714,719,727,733,741,742,752,760,763,791,825,837,838,848,850,855,871,902,936,947,955,968,974,992,994 +draft_23062_00021 4,5,15,20,26,35,39,60,64,71,74,78,80,81,85,89,93,120,144,153,160,182,200,216,222,224,260,261,266,267,277,278,285,300,307,311,312,314,326,330,334,345,347,351,361,400,430,434,442,461,480,493,499,507,517,531,545,550,552,556,557,562,569,573,585,590,591,602,605,619,626,656,663,681,689,698,718,719,743,757,762,772,773,819,822,834,850,876,915,926,936,948,951,963,964,974,977,999,1023 +draft_23062_00022 15,20,26,28,39,44,64,65,74,78,80,85,89,93,94,134,144,153,160,172,175,200,201,216,218,222,223,224,260,261,278,299,300,302,307,311,312,318,326,334,341,347,348,351,361,375,400,418,422,430,434,442,445,449,461,467,474,493,499,517,526,550,557,562,572,575,585,590,597,602,605,619,621,623,626,654,656,663,684,689,698,703,711,719,738,743,747,752,755,757,762,763,767,772,773,781,783,799,824,834,850,866,872,915,926,936,938,948,951,963,964,968,974,977,999,1003 +draft_23062_00023 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 +draft_23062_00024 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 +draft_23062_00025 5,15,20,26,35,39,47,51,60,64,74,78,80,81,85,89,93,120,144,153,160,200,205,216,222,224,260,261,266,277,278,285,296,297,299,300,307,311,312,314,326,334,347,350,351,361,367,375,400,413,418,421,430,434,442,445,461,467,473,493,499,501,517,531,550,557,562,569,585,590,597,602,605,614,619,621,626,654,656,663,670,684,689,698,711,719,743,747,752,757,762,772,773,819,822,824,834,850,876,915,926,936,938,948,951,961,963,964,974,977,999,1003 +draft_23062_00026 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15,20,26,35,39,47,60,64,74,78,80,81,85,89,93,97,120,124,144,153,160,177,193,200,205,208,216,222,224,246,260,261,278,279,285,298,299,300,307,311,312,314,315,321,326,328,334,347,351,361,367,400,402,418,430,434,442,445,454,461,463,467,471,482,493,499,517,531,532,550,555,557,562,569,575,585,590,593,594,596,597,602,605,619,621,626,635,651,654,656,663,684,685,689,696,698,700,711,719,743,747,752,757,762,763,765,772,773,780,782,809,819,824,834,837,850,915,926,936,938,948,961,963,964,971,972,974,977,994,999,1003,1015,1023 +draft_23062_00029 15,16,17,26,93,98,134,245,326,335,350,353,379,438,459,461,499,500,508,515,529,550,620,626,640,661,676,683,733,748,750,759,780,797,798,827,835,918,922,935,936,947,968,1006,1007 +draft_23062_00030 5,7,15,20,26,35,39,60,64,71,78,80,81,85,89,97,120,144,153,196,200,208,222,224,260,261,266,267,277,278,285,299,300,307,311,314,326,330,337,345,347,351,361,370,373,412,430,434,442,445,461,467,473,480,493,495,499,507,517,531,545,550,552,556,557,566,573,575,591,597,602,619,626,654,656,663,681,685,698,711,718,719,743,747,757,762,765,772,782,794,809,819,820,822,835,838,850,876,936,948,954,964,974,977,999,1003,1010,1023 +draft_23062_00031 4,5,8,14,15,20,26,35,45,60,64,72,73,89,142,144,153,158,161,170,173,179,191,193,194,220,222,240,246,253,257,260,284,285,303,307,311,323,326,327,330,333,336,346,347,361,368,369,384,390,392,399,415,428,430,435,460,461,467,482,486,494,499,507,517,547,555,557,562,570,571,573,576,579,585,592,608,613,620,626,628,645,648,651,656,660,663,667,686,698,706,708,711,712,719,734,757,760,762,770,772,782,785,787,791,797,804,813,816,836,840,845,850,852,861,883,887,896,914,936,948,964,974,977,988,989,993,994,999,1001,1014,1017,1018,1019,1022 +draft_23062_00032 5,7,15,20,26,35,39,60,64,71,78,80,81,85,88,89,97,120,144,153,200,208,222,224,260,261,266,267,277,278,285,299,300,307,311,314,326,330,337,345,347,351,361,362,367,373,430,434,442,445,461,467,480,488,493,495,499,507,517,531,545,550,552,556,557,561,573,575,591,597,602,619,626,650,654,656,663,676,681,685,698,711,718,719,743,747,757,762,765,767,772,782,798,809,819,822,850,876,936,944,948,954,964,974,977,999,1003,1023 +draft_23062_00033 5,15,20,26,35,39,60,64,71,78,80,81,85,87,89,120,140,144,153,196,200,222,224,247,260,261,266,267,277,278,285,295,299,307,311,314,317,326,330,337,345,347,351,361,370,373,412,423,430,434,442,445,457,461,467,471,473,480,493,499,507,517,531,545,550,552,556,557,562,566,573,591,597,602,619,626,654,656,663,681,691,698,718,719,743,747,753,757,762,772,789,794,819,820,822,835,838,850,876,936,948,954,964,974,977,999,1005,1010,1023 +draft_23062_00034 15,20,26,35,39,47,60,64,74,78,80,81,85,89,93,120,124,144,153,160,177,193,200,205,216,222,224,246,260,261,278,279,285,298,299,300,307,311,312,314,315,321,326,334,347,351,361,367,400,418,430,434,442,445,461,467,471,482,493,499,517,531,532,550,555,557,562,569,585,590,593,594,596,597,602,605,619,621,626,635,651,654,656,663,684,689,696,698,700,711,719,743,747,752,757,762,763,772,773,819,824,834,837,850,915,926,936,938,948,961,963,964,972,974,977,979,994,999,1003,1015,1023 +draft_23062_00035 4,5,15,20,26,35,39,60,64,71,78,80,81,85,89,93,120,144,153,182,196,200,216,222,224,260,261,266,267,277,278,285,300,307,311,314,326,330,345,347,351,361,370,373,412,430,434,442,461,473,480,493,499,507,517,531,545,550,552,556,557,562,566,573,590,591,602,619,626,656,663,681,689,698,718,719,743,757,762,772,794,819,820,822,835,838,850,876,936,948,964,974,977,999,1010,1023 +draft_23062_00036 12,15,20,26,35,39,47,60,64,71,78,80,83,85,89,93,94,126,144,153,160,177,179,193,200,205,208,216,222,224,254,257,260,271,279,285,298,299,300,307,309,311,314,315,321,326,334,345,347,351,352,361,367,397,400,418,423,430,442,445,457,461,467,471,480,482,493,499,508,517,532,539,540,544,555,557,562,573,585,590,593,594,597,602,605,621,626,635,640,646,651,654,656,663,679,684,689,698,700,711,719,727,739,742,743,747,752,757,762,772,773,776,824,837,850,852,854,871,909,936,938,948,961,964,974,977,979,994,999,1003,1014,1015 +draft_23062_00037 4,15,20,26,35,39,47,60,64,74,78,80,81,85,89,93,120,124,133,144,153,160,177,193,200,205,216,222,224,246,260,261,278,279,285,294,299,300,307,311,312,314,315,321,326,334,347,351,361,367,382,400,418,430,434,442,445,461,467,471,482,493,499,517,531,532,538,550,555,557,562,567,569,585,590,593,596,597,602,605,615,619,621,626,635,651,654,656,663,684,689,696,698,700,711,719,743,747,752,757,762,763,772,773,775,779,819,824,834,837,850,915,926,936,938,948,961,963,964,972,974,977,994,999,1003,1015,1023 +draft_23062_00038 4,5,15,20,26,35,39,60,64,71,78,80,81,85,88,89,93,120,144,153,182,200,216,222,224,260,261,266,267,277,278,285,300,307,311,314,326,330,345,347,351,361,362,367,373,430,434,442,461,480,488,493,499,507,517,531,545,550,552,556,557,561,562,573,590,591,602,619,626,650,656,663,676,681,689,698,718,719,743,757,762,767,772,798,819,822,850,876,936,944,948,964,974,977,999,1023 +draft_23062_00039 7,15,20,21,26,27,35,37,47,60,80,83,85,89,93,94,134,138,153,161,193,200,204,205,216,222,224,246,247,250,260,268,274,279,285,297,299,300,311,315,326,347,351,367,384,385,397,401,410,418,430,432,442,445,461,463,467,473,480,482,493,497,499,508,519,532,557,562,590,597,602,604,621,626,629,631,641,656,677,681,682,684,689,696,699,700,711,719,727,736,743,747,755,762,772,779,780,783,812,819,824,845,865,875,878,884,899,906,911,916,936,938,948,961,968,972,974,984,1003,1023 +draft_23062_00040 15,20,26,35,39,40,47,60,64,74,78,80,81,85,89,93,97,120,124,144,153,160,177,180,193,200,205,216,222,224,238,246,260,261,278,279,285,299,300,307,311,312,314,315,326,328,334,347,351,355,361,367,400,413,418,430,434,442,445,461,467,471,482,493,499,517,531,532,550,555,557,562,569,585,590,593,596,597,602,605,619,621,626,651,654,656,663,684,689,696,698,700,711,719,743,747,752,757,762,763,772,773,780,782,819,824,834,837,850,858,870,915,926,936,938,948,961,963,964,971,972,974,977,994,999,1003,1004,1015,1023 +draft_23062_00041 15,20,26,35,39,47,60,64,74,78,80,81,85,89,93,120,124,144,153,160,193,200,205,216,222,224,246,260,261,278,285,299,300,307,311,312,314,315,326,334,347,351,361,367,400,418,430,434,442,445,461,467,482,493,499,517,531,532,550,557,562,569,585,590,596,597,602,605,619,621,626,654,656,663,684,689,696,698,711,719,743,747,752,757,762,763,772,773,819,824,834,837,850,915,926,936,938,948,951,961,963,964,972,974,977,999,1003,1023 +draft_23062_00042 12,15,20,26,35,39,47,60,64,74,78,80,81,85,89,93,94,120,124,126,144,153,160,177,193,200,205,208,216,222,224,246,257,260,261,278,279,285,299,300,307,311,312,314,315,326,334,347,351,361,367,397,400,418,430,434,442,445,461,467,480,482,493,499,508,517,531,532,539,544,550,555,557,562,569,585,590,596,597,602,605,619,621,626,640,646,654,656,663,679,684,689,696,698,711,719,727,743,747,752,757,762,763,772,773,819,824,834,837,850,854,915,926,936,938,948,951,961,963,964,972,974,977,999,1003,1023 +draft_23062_00043 14,15,20,26,35,45,60,64,72,73,82,89,106,144,153,161,170,179,191,193,220,222,253,257,260,285,303,307,311,326,327,330,333,336,346,347,361,368,369,384,392,399,415,430,435,460,461,482,486,499,505,507,517,547,555,557,562,570,571,573,579,585,592,613,620,626,628,648,651,656,660,663,683,686,698,706,708,712,719,734,757,762,772,785,787,791,797,804,816,836,840,845,850,852,861,896,936,948,964,974,977,988,994,999,1014,1018,1022 +draft_23062_00044 5,7,15,20,26,35,39,58,60,62,64,71,78,80,81,85,89,97,115,120,126,153,200,208,222,224,260,261,266,267,285,299,300,311,314,326,330,331,337,345,347,351,361,384,442,445,461,467,478,480,493,495,499,507,517,530,537,545,552,556,557,573,575,591,597,602,621,626,654,656,662,663,681,685,698,711,713,718,719,740,743,747,754,756,757,762,765,772,782,809,813,819,822,835,850,876,936,948,954,964,974,982,1003,1023 +draft_23062_00045 4,5,15,20,26,35,39,58,60,62,64,71,78,80,81,85,89,93,115,120,126,153,182,200,216,222,224,260,261,266,267,285,300,311,314,326,330,331,345,347,351,361,384,442,461,478,480,493,499,507,517,530,537,545,552,556,557,562,573,590,591,602,621,626,656,662,663,681,689,698,713,718,719,740,743,754,756,757,762,772,813,819,822,835,850,876,936,948,964,974,982,1023 +draft_23062_00046 15,20,26,35,39,47,60,64,74,78,80,81,85,89,93,120,124,144,153,160,193,200,205,216,222,224,246,260,261,278,285,300,307,311,312,314,315,326,334,347,351,361,367,400,430,434,442,461,482,484,493,499,517,531,532,538,550,557,562,569,585,590,596,602,605,619,626,656,663,684,689,696,698,719,743,747,757,762,763,772,773,819,824,834,837,850,915,926,936,938,948,951,963,964,972,974,977,999,1023 +draft_23062_00047 15,20,26,35,39,47,60,64,78,80,81,85,89,93,120,124,144,153,193,196,200,205,216,222,224,246,260,278,285,299,300,307,311,314,315,326,347,351,361,367,370,373,412,418,430,434,442,445,461,467,473,482,493,499,517,531,532,550,557,562,566,590,596,597,602,619,621,626,654,656,663,684,689,696,698,711,719,743,747,752,757,762,763,772,794,819,820,824,835,837,838,850,936,938,948,961,964,972,974,977,999,1003,1010,1023 +draft_23062_00048 15,20,26,35,39,47,60,64,78,80,81,85,88,89,93,120,124,144,153,193,200,205,216,222,224,246,260,278,285,299,300,307,311,314,315,326,347,351,361,362,367,373,418,430,434,442,445,461,467,482,488,493,499,517,531,532,550,557,561,562,590,596,597,602,619,621,626,650,654,656,663,676,684,689,696,698,711,719,743,747,752,757,762,763,767,772,798,819,824,837,850,936,938,944,948,961,964,972,974,977,999,1003,1023 +draft_23062_00049 15,19,59,62,64,110,134,153,215,229,245,248,254,301,305,307,321,340,396,418,442,452,461,508,529,562,567,643,656,715,723,748,765,785,834,850,884,948,968,985,987,994,999,1022 +draft_23062_00050 5,15,20,26,35,39,52,60,64,78,80,81,89,120,144,153,196,222,224,261,266,277,278,285,296,297,307,311,314,350,361,367,370,373,375,412,413,430,434,473,499,501,517,531,550,552,556,557,566,573,591,614,619,626,656,663,698,757,762,772,794,819,820,822,835,838,850,876,902,936,948,964,977,999,1010,1023 +draft_23062_00051 5,15,20,26,35,39,60,64,74,78,80,81,85,89,93,120,124,144,153,160,193,200,213,222,224,246,261,278,285,300,307,311,312,314,326,334,347,351,361,400,419,430,434,442,461,482,493,499,502,517,531,550,552,556,557,562,569,585,590,596,602,605,619,626,651,656,663,689,696,698,719,743,747,752,757,762,763,772,773,819,834,837,850,915,926,936,948,951,963,964,974,977,999 +draft_23062_00052 15,20,26,35,39,47,60,64,78,80,81,85,89,93,120,124,144,153,193,196,200,205,216,222,224,246,260,278,285,300,307,311,314,315,326,347,351,361,367,370,373,412,430,434,442,461,473,482,484,493,499,517,531,532,538,550,557,562,566,590,596,602,619,626,656,663,684,689,696,698,719,743,747,757,762,763,772,794,819,820,824,835,837,838,850,936,938,948,964,972,974,977,999,1010,1023 +draft_23062_00053 15,20,26,35,39,47,60,64,78,80,81,85,88,89,93,120,124,144,153,193,200,205,216,222,224,246,260,278,285,300,307,311,314,315,326,347,351,361,362,367,373,430,434,442,461,482,484,488,493,499,517,531,532,538,550,557,561,562,590,596,602,619,626,650,656,663,676,684,689,696,698,719,743,747,757,762,763,767,772,798,819,824,837,850,936,938,944,948,964,972,974,977,999,1023 +draft_23062_00054 15,19,26,33,54,62,64,75,89,94,134,153,169,180,201,208,211,215,217,222,245,281,291,293,315,319,321,390,404,437,442,448,458,461,503,508,527,555,565,566,567,573,617,623,631,639,656,662,715,717,723,748,765,767,772,785,823,836,843,848,850,884,903,921,943,948,951,968,985,994,1014,1022 diff --git a/processed_data/draft_23062/draft_23062_fingerprints_maccs_canonical_success.tsv b/processed_data/draft_23062/draft_23062_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..79e333591 --- /dev/null +++ b/processed_data/draft_23062/draft_23062_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,55 @@ +id bits.on +draft_23062_00001 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +draft_23062_00002 53,54,57,72,82,89,90,91,93,98,99,109,113,123,126,127,131,132,137,138,139,140,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 +draft_23062_00003 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +draft_23062_00004 50,53,54,57,62,66,72,76,82,89,90,91,98,99,109,112,113,120,127,131,132,136,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +draft_23062_00005 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +draft_23062_00006 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 +draft_23062_00007 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 +draft_23062_00008 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 +draft_23062_00009 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 +draft_23062_00010 26,50,53,54,57,62,66,72,76,82,83,89,90,91,96,98,99,104,105,109,112,113,120,125,127,131,132,136,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +draft_23062_00011 26,50,53,54,57,62,66,72,76,82,83,89,90,91,96,98,99,104,105,109,112,113,120,123,127,129,131,132,136,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +draft_23062_00012 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 +draft_23062_00013 54,66,72,89,90,99,104,112,113,123,125,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +draft_23062_00014 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00015 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00016 26,50,54,57,72,76,83,89,90,91,96,99,104,105,114,115,118,123,127,128,131,132,137,139,140,143,146,147,150,152,154,155,157,159,160,163,164,165 +draft_23062_00017 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00018 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00019 26,50,54,57,72,76,83,89,90,91,96,99,104,105,114,115,118,123,127,128,131,132,137,139,140,143,146,147,150,152,154,155,157,159,160,163,164,165 +draft_23062_00020 50,53,54,57,62,66,72,76,82,89,90,91,98,99,104,109,112,113,123,125,127,131,132,136,137,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +draft_23062_00021 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00022 26,50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00023 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 +draft_23062_00024 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 +draft_23062_00025 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00026 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00027 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00028 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00029 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +draft_23062_00030 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00031 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00032 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00033 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00034 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00035 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00036 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +draft_23062_00037 50,53,54,57,66,72,74,76,82,83,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00038 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00039 26,50,53,54,57,66,72,74,76,82,89,90,91,98,99,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +draft_23062_00040 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00041 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00042 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +draft_23062_00043 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00044 34,50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00045 34,50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00046 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00047 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00048 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00049 26,50,57,76,83,96,99,105,114,115,118,123,127,128,137,143,147,152,154,155,157,159,160,163,164,165 +draft_23062_00050 50,66,74,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,155,157,159,160,163,164,165 +draft_23062_00051 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00052 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00053 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00054 26,50,57,66,76,83,96,99,105,112,114,115,118,120,123,127,128,129,136,137,140,143,145,146,147,149,152,154,155,157,159,160,163,164,165 diff --git a/processed_data/draft_23062/draft_23062_fingerprints_maccs_isomeric_success.tsv b/processed_data/draft_23062/draft_23062_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..79e333591 --- /dev/null +++ b/processed_data/draft_23062/draft_23062_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,55 @@ +id bits.on +draft_23062_00001 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +draft_23062_00002 53,54,57,72,82,89,90,91,93,98,99,109,113,123,126,127,131,132,137,138,139,140,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 +draft_23062_00003 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +draft_23062_00004 50,53,54,57,62,66,72,76,82,89,90,91,98,99,109,112,113,120,127,131,132,136,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +draft_23062_00005 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +draft_23062_00006 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 +draft_23062_00007 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 +draft_23062_00008 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 +draft_23062_00009 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 +draft_23062_00010 26,50,53,54,57,62,66,72,76,82,83,89,90,91,96,98,99,104,105,109,112,113,120,125,127,131,132,136,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +draft_23062_00011 26,50,53,54,57,62,66,72,76,82,83,89,90,91,96,98,99,104,105,109,112,113,120,123,127,129,131,132,136,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +draft_23062_00012 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 +draft_23062_00013 54,66,72,89,90,99,104,112,113,123,125,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +draft_23062_00014 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00015 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00016 26,50,54,57,72,76,83,89,90,91,96,99,104,105,114,115,118,123,127,128,131,132,137,139,140,143,146,147,150,152,154,155,157,159,160,163,164,165 +draft_23062_00017 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00018 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00019 26,50,54,57,72,76,83,89,90,91,96,99,104,105,114,115,118,123,127,128,131,132,137,139,140,143,146,147,150,152,154,155,157,159,160,163,164,165 +draft_23062_00020 50,53,54,57,62,66,72,76,82,89,90,91,98,99,104,109,112,113,123,125,127,131,132,136,137,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +draft_23062_00021 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00022 26,50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00023 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 +draft_23062_00024 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 +draft_23062_00025 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00026 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00027 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00028 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00029 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +draft_23062_00030 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00031 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00032 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00033 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00034 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00035 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00036 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +draft_23062_00037 50,53,54,57,66,72,74,76,82,83,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00038 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00039 26,50,53,54,57,66,72,74,76,82,89,90,91,98,99,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +draft_23062_00040 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00041 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00042 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +draft_23062_00043 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00044 34,50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00045 34,50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00046 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00047 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00048 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00049 26,50,57,76,83,96,99,105,114,115,118,123,127,128,137,143,147,152,154,155,157,159,160,163,164,165 +draft_23062_00050 50,66,74,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,155,157,159,160,163,164,165 +draft_23062_00051 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00052 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00053 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +draft_23062_00054 26,50,57,66,76,83,96,99,105,112,114,115,118,120,123,127,128,129,136,137,140,143,145,146,147,149,152,154,155,157,159,160,163,164,165 diff --git a/processed_data/draft_23062/draft_23062_fingerprints_pubchem_canonical_success.tsv b/processed_data/draft_23062/draft_23062_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..7a2ee1cb1 --- /dev/null +++ b/processed_data/draft_23062/draft_23062_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,55 @@ +id bits.on +draft_23062_00001 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +draft_23062_00002 10,11,12,13,19,20,21,22,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,621,627,631,633,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +draft_23062_00003 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +draft_23062_00004 10,11,12,13,19,20,21,22,23,179,180,182,183,186,189,193,200,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,589,591,595,596,600,604,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,667,668,669,672,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,778 +draft_23062_00005 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 +draft_23062_00006 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 +draft_23062_00007 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 +draft_23062_00008 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +draft_23062_00009 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 +draft_23062_00010 10,11,12,13,14,19,20,21,22,23,144,150,179,180,182,183,186,187,189,190,193,200,207,256,258,284,285,287,309,333,334,336,338,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,589,591,596,600,604,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,778 +draft_23062_00011 10,11,12,13,19,20,21,22,144,150,179,180,182,183,186,189,193,200,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,542,543,549,553,554,557,564,565,568,571,572,574,575,579,580,582,583,585,589,591,596,600,604,607,609,611,615,618,619,620,635,638,640,641,642,643,652,656,661,662,663,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,778 +draft_23062_00012 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +draft_23062_00013 10,11,12,13,19,20,21,22,179,180,186,187,193,194,256,258,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +draft_23062_00014 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00015 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00016 10,11,12,19,20,21,144,150,179,183,284,285,287,309,333,334,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,525,536,554,557,565,568,572,574,580,582,583,595,615,618,620,638,640,641,642,643,661,664,665,667,668,672,679,680,681,682,685,687,689,690,691,693,697,699,701,702,705 +draft_23062_00017 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00018 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00019 10,11,12,19,20,21,144,150,179,183,284,285,287,309,333,334,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,525,536,554,557,565,568,572,574,580,582,583,595,615,618,620,638,640,641,642,643,661,664,665,667,668,672,679,680,681,682,685,687,689,690,691,693,697,699,701,702,705 +draft_23062_00020 10,11,12,13,19,20,21,22,179,180,182,183,186,187,193,200,256,258,284,285,287,309,333,334,336,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,433,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,589,591,596,600,604,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,668,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,778 +draft_23062_00021 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00022 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,183,186,187,189,193,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,574,583,600,611,615,618,620,638,640,641,642,661,662,663,664,668,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00023 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 +draft_23062_00024 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +draft_23062_00025 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00026 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,210,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00027 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00028 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,210,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00029 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +draft_23062_00030 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00031 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,210,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00032 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00033 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00034 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00035 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00036 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,564,568,572,582,583,589,600,611,615,618,638,640,641,643,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00037 10,11,12,13,14,19,20,21,22,23,144,145,147,151,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00038 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00039 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,196,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,463,491,525,536,538,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 +draft_23062_00040 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00041 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00042 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,564,568,572,582,583,589,600,611,615,618,638,640,641,643,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00043 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00044 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00045 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00046 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00047 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00048 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00049 10,11,12,19,20,144,150,179,183,284,285,287,333,334,342,345,353,375,381,406,417,421,431,435,441,442,444,447,453,477,491,499,517,525,536,554,557,565,574,583,595,600,615,620,638,641,642,661,665,667,672,679,681 +draft_23062_00050 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,431,435,442,447,491,525,557,572,583,600,618,638,641,661,679,680,681,682,689,690,697,698,699,700,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00051 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00052 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00053 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00054 10,11,12,13,19,20,21,144,147,150,151,179,180,183,186,190,193,284,285,287,333,334,335,336,342,345,353,375,381,406,417,421,431,435,441,442,444,447,453,477,491,499,525,536,554,557,565,574,580,583,595,615,620,638,641,642,661,665,667,672,673,679,680,681,685,687,689,690,691,693,694,697,698,699,700,701,705,709,710,711,712,713,777,798,819 diff --git a/processed_data/draft_23062/draft_23062_fingerprints_pubchem_isomeric_success.tsv b/processed_data/draft_23062/draft_23062_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..7a2ee1cb1 --- /dev/null +++ b/processed_data/draft_23062/draft_23062_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,55 @@ +id bits.on +draft_23062_00001 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +draft_23062_00002 10,11,12,13,19,20,21,22,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,621,627,631,633,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +draft_23062_00003 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +draft_23062_00004 10,11,12,13,19,20,21,22,23,179,180,182,183,186,189,193,200,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,589,591,595,596,600,604,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,667,668,669,672,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,778 +draft_23062_00005 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 +draft_23062_00006 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 +draft_23062_00007 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 +draft_23062_00008 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +draft_23062_00009 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 +draft_23062_00010 10,11,12,13,14,19,20,21,22,23,144,150,179,180,182,183,186,187,189,190,193,200,207,256,258,284,285,287,309,333,334,336,338,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,589,591,596,600,604,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,778 +draft_23062_00011 10,11,12,13,19,20,21,22,144,150,179,180,182,183,186,189,193,200,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,542,543,549,553,554,557,564,565,568,571,572,574,575,579,580,582,583,585,589,591,596,600,604,607,609,611,615,618,619,620,635,638,640,641,642,643,652,656,661,662,663,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,778 +draft_23062_00012 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +draft_23062_00013 10,11,12,13,19,20,21,22,179,180,186,187,193,194,256,258,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +draft_23062_00014 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00015 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00016 10,11,12,19,20,21,144,150,179,183,284,285,287,309,333,334,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,525,536,554,557,565,568,572,574,580,582,583,595,615,618,620,638,640,641,642,643,661,664,665,667,668,672,679,680,681,682,685,687,689,690,691,693,697,699,701,702,705 +draft_23062_00017 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00018 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00019 10,11,12,19,20,21,144,150,179,183,284,285,287,309,333,334,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,525,536,554,557,565,568,572,574,580,582,583,595,615,618,620,638,640,641,642,643,661,664,665,667,668,672,679,680,681,682,685,687,689,690,691,693,697,699,701,702,705 +draft_23062_00020 10,11,12,13,19,20,21,22,179,180,182,183,186,187,193,200,256,258,284,285,287,309,333,334,336,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,433,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,589,591,596,600,604,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,668,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,778 +draft_23062_00021 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00022 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,183,186,187,189,193,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,574,583,600,611,615,618,620,638,640,641,642,661,662,663,664,668,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00023 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 +draft_23062_00024 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +draft_23062_00025 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00026 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,210,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00027 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00028 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,210,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00029 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +draft_23062_00030 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00031 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,210,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00032 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00033 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00034 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00035 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00036 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,564,568,572,582,583,589,600,611,615,618,638,640,641,643,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00037 10,11,12,13,14,19,20,21,22,23,144,145,147,151,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00038 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00039 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,196,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,463,491,525,536,538,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 +draft_23062_00040 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00041 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00042 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,564,568,572,582,583,589,600,611,615,618,638,640,641,643,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00043 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00044 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00045 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00046 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00047 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00048 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00049 10,11,12,19,20,144,150,179,183,284,285,287,333,334,342,345,353,375,381,406,417,421,431,435,441,442,444,447,453,477,491,499,517,525,536,554,557,565,574,583,595,600,615,620,638,641,642,661,665,667,672,679,681 +draft_23062_00050 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,431,435,442,447,491,525,557,572,583,600,618,638,641,661,679,680,681,682,689,690,697,698,699,700,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00051 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00052 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00053 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_23062_00054 10,11,12,13,19,20,21,144,147,150,151,179,180,183,186,190,193,284,285,287,333,334,335,336,342,345,353,375,381,406,417,421,431,435,441,442,444,447,453,477,491,499,525,536,554,557,565,574,580,583,595,615,620,638,641,642,661,665,667,672,673,679,680,681,685,687,689,690,691,693,694,697,698,699,700,701,705,709,710,711,712,713,777,798,819 diff --git a/processed_data/draft_23062/draft_23062_gradient.tsv b/processed_data/draft_23062/draft_23062_gradient.tsv new file mode 100644 index 000000000..d0801606b --- /dev/null +++ b/processed_data/draft_23062/draft_23062_gradient.tsv @@ -0,0 +1,9 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.3 95 5 +1 0.3 95 5 +2 0.3 90 10 +9 0.3 67 33 +15 0.3 54 46 +16 0.3 30 70 +21 0.3 10 90 +22 0.3 10 90 diff --git a/processed_data/draft_23062/draft_23062_info.tsv b/processed_data/draft_23062/draft_23062_info.tsv new file mode 100644 index 000000000..4d87b6f45 --- /dev/null +++ b/processed_data/draft_23062/draft_23062_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +draft_23062 10.1039/c6ra10883k Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo dataset_23 Submitted by Fangyuan Sun. diff --git a/processed_data/draft_23062/draft_23062_metadata.tsv b/processed_data/draft_23062/draft_23062_metadata.tsv new file mode 100644 index 000000000..d68269722 --- /dev/null +++ b/processed_data/draft_23062/draft_23062_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B 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zYh#8+0e}b#gdNlxtIh1^%#Ih(-RN&f{ih4?3yJ@+0zVxDpa%LW>SvkI1rdbB<7T#4 zldw+1&vp5OM;>b91VzCiW>`<**RuUw(!bXc{q!vUKQv%r|HaDxLj%_%gpK)sRr9a< zqF<51|9T@>XX-zxQGIFycR)k`n0SupESPTWO=|Bshxl4;{gl*Mg#NlVAt#4 z`M`Wazs<)B68KFoFP8D2vV44ezuhk%Klr!%6~_J}{wXWW$Mc(g!u;5k`-gqP0z7}4 z4}~;?+dz@n>N)^W1MUXJJ`Vu!u^kKnxX6}WWWNvy6aYIh_V-UO(F}?D`Q(HJd4vg= KnPpUE3H}e$(kQP0 literal 0 HcmV?d00001 diff --git a/processed_data/draft_23062/draft_23062_rtdata_canonical_success.tsv b/processed_data/draft_23062/draft_23062_rtdata_canonical_success.tsv new file mode 100644 index 000000000..8d6bbc9b2 --- /dev/null +++ b/processed_data/draft_23062/draft_23062_rtdata_canonical_success.tsv @@ -0,0 +1,55 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +draft_23062_00001 C16H18O9 3.11 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) CWVRJTMFETXNAD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +draft_23062_00002 C17H24O9 3.9 COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3 QJVXKWHHAMZTBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +draft_23062_00003 C16H18O9 3.92 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) CWVRJTMFETXNAD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +draft_23062_00004 C27H32O16 4.17 C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2 IAVUBSCVWHLRGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) C-glycosyl compounds (CHEMONTID:0002204) +draft_23062_00005 C10H10O4 5.97 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) +draft_23062_00006 C27H30O16 5.99 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) +draft_23062_00007 C21H20O12 6.12 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2 BBFYUPYFXSSMNV-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) +draft_23062_00008 C21H20O11 6.28 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 PEFNSGRTCBGNAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +draft_23062_00009 C27H30O15 6.6 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 InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 RTATXGUCZHCSNG-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) +draft_23062_00010 C48H52O26 6.67 C1=CC(=CC=C1C=CC(=O)C2=C(C3=C(C(C2=O)(C4C(C(C(C(O4)CO)O)O)O)O)OC(C3C5=C(C(=C(C=CC6=CC=C(C=C6)O)O)C(=O)C(C5=O)(C7C(C(C(C(O7)CO)O)O)O)O)O)C(C(C(CO)O)O)O)O)O InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h1-12,22-24,27,30-32,35-40,45-46,49-54,56-66,70-71H,13-15H2 NOXZTJVQKYBYAV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) NA (NA) NA (NA) +draft_23062_00011 C27H30O15 6.76 C1C(C(C(C2(O1)CC3=C(O2)C(C(=O)C(=C3O)C(=O)C=CC4=CC=C(C=C4)O)(C5C(C(C(C(O5)CO)O)O)O)O)O)O)O InChI=1S/C27H30O15/c28-8-15-19(34)20(35)21(36)25(41-15)27(39)22(37)16(13(30)6-3-10-1-4-11(29)5-2-10)17(32)12-7-26(42-24(12)27)23(38)18(33)14(31)9-40-26/h1-6,14-15,18-21,23,25,28-29,31-36,38-39H,7-9H2 NBZIPKJEUVMIGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) NA (NA) NA (NA) +draft_23062_00012 C21H20O11 6.86 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2 JPUKWEQWGBDDQB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +draft_23062_00013 C25H24O12 6.92 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34) KRZBCHWVBQOTNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +draft_23062_00014 C48H82O19 7.09 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)36(58)33(55)27(66-43)20-62-41-37(59)34(56)31(53)25(18-49)64-41)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)35(57)32(54)26(19-50)65-42/h10,22-43,49-61H,9,11-20H2,1-8H3 YPUHYSBFIMWSEC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00015 C48H82O19 7.28 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)35(57)32(54)26(19-50)65-43)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)36(58)33(55)27(66-42)20-62-41-37(59)34(56)31(53)25(18-49)64-41/h10,22-43,49-61H,9,11-20H2,1-8H3 SXNNDEIXKBANEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00016 C12H16O4 7.49 CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1 InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3 DQNGMIQSXNGHOA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isobenzofurans (CHEMONTID:0003408) NA (NA) NA (NA) NA (NA) +draft_23062_00017 C48H82O19 7.5 CC1CC(C2C1(C3CC(C4C(C(CCC4(C3CC2O)C)O)(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C(C)(CCC=C(C)C)OC7C(C(C(C(O7)CO)O)O)O InChI=1S/C48H82O19/c1-20(2)10-9-12-47(7,67-43-39(61)36(58)33(55)28(18-50)64-43)24-14-21(3)48(8)23-16-26(41-45(4,5)30(53)11-13-46(41,6)22(23)15-25(52)31(24)48)62-44-40(37(59)34(56)29(19-51)65-44)66-42-38(60)35(57)32(54)27(17-49)63-42/h10,21-44,49-61H,9,11-19H2,1-8H3 KVHFYBWKXJPMMM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00018 C47H80O18 7.68 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3 LLPWNQMSUYAGQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00019 C12H16O4 7.9 CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1 InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3 DQNGMIQSXNGHOA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isobenzofurans (CHEMONTID:0003408) NA (NA) NA (NA) NA (NA) +draft_23062_00020 C30H30O14 7.95 C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C(CC(=O)O)C4=CC=C(C=C4)O)O)O)O InChI=1S/C30H30O14/c31-12-19-23(37)25(39)26(40)29(44-19)30(43)27(41)21(17(11-20(35)36)14-4-8-16(33)9-5-14)24(38)22(28(30)42)18(34)10-3-13-1-6-15(32)7-2-13/h1-10,17,19,23,25-26,29,31-34,37-40,43H,11-12H2,(H,35,36) UCXUCVMTWJPTSS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Diarylheptanoids (CHEMONTID:0002650) Linear diarylheptanoids (CHEMONTID:0002651) Curcuminoids (CHEMONTID:0000356) NA (NA) +draft_23062_00021 C42H72O14 8.07 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3 YURJSTAIMNSZAE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00022 C48H80O19 8.82 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(C(C=C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H80O19/c1-21(2)10-9-13-47(7,67-42-39(61)36(58)33(55)25(19-50)63-42)22-11-15-46(6)31(22)23(52)16-28-45(5)14-12-30(44(3,4)27(45)17-29(53)48(28,46)8)65-43-40(37(59)34(56)26(20-51)64-43)66-41-38(60)35(57)32(54)24(18-49)62-41/h10,17,22-26,28-43,49-61H,9,11-16,18-20H2,1-8H3 BJTRHGSEMPBIPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00023 C15H10O6 8.91 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) +draft_23062_00024 C15H10O7 8.93 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) +draft_23062_00025 C48H82O19 9.5 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)63-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(44(3,4)40(45)24(53)17-47(28,46)7)65-43-39(36(59)33(56)27(20-51)64-43)66-41-37(60)34(57)31(54)25(18-49)62-41/h10,22-43,49-61H,9,11-20H2,1-8H3 UOJAEODBOCLNBU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00026 C64H108O31 9.85 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)OC1C(C(C(CO1)O)O)O)O)O)O)O)C InChI=1S/C64H108O31/c1-25(2)10-9-14-64(8,95-57-49(82)44(77)42(75)33(90-57)24-86-56-50(83)51(43(76)32(21-67)87-56)92-54-47(80)38(71)28(69)22-84-54)26-11-16-63(7)37(26)27(68)18-35-61(5)15-13-36(60(3,4)34(61)12-17-62(35,63)6)91-58-52(45(78)40(73)30(19-65)88-58)94-59-53(46(79)41(74)31(20-66)89-59)93-55-48(81)39(72)29(70)23-85-55/h10,26-59,65-83H,9,11-24H2,1-8H3 MYCOIXOUZMKBTK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00027 C42H72O14 10.09 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3 UZIOUZHBUYLDHW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00028 C59H100O27 10.17 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)O)O)O)C InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)40(68)31(83-53)23-79-51-46(74)42(70)39(67)30(82-51)22-78-50-45(73)36(64)27(63)21-77-50)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(44(72)38(66)29(20-61)81-54)85-52-47(75)41(69)37(65)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3 IWDYQBDCEDNTDP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00029 C15H10O6 10.34 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H IYRMWMYZSQPJKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +draft_23062_00030 C41H70O13 10.49 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)O)C InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3 FNIRVWPHRMMRQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00031 C59H100O27 10.5 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)O)O)O)O)C InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-46(75)42(71)39(68)31(82-53)23-78-51-47(76)48(40(69)30(21-62)79-51)84-50-44(73)36(65)27(64)22-77-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-54-49(43(72)38(67)29(20-61)81-54)85-52-45(74)41(70)37(66)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3 QUNSGRLNZDSQJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00032 C41H70O13 10.82 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)O)C InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3 FNIRVWPHRMMRQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00033 C42H72O13 10.89 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)O)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3 AGBCLJAHARWNLA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00034 C54H92O23 10.89 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3 GZYPWOGIYAIIPV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00035 C36H62O9 11.05 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3 RAQNTCRNSXYLAH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00036 C57H94O26 11.14 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62) NTYAVUNEPXGZQJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00037 C53H90O22 11.25 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(O8)CO)O)O)O)O)O)C InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3 JDCPEKQWFDWQLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00038 C36H62O9 11.32 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3 RAQNTCRNSXYLAH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00039 C48H76O19 11.35 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60) NFZYDZXHKFHPGA-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) +draft_23062_00040 C53H90O22 11.6 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3 NODILNFGTFIURN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00041 C48H82O18 12.4 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3 RLDVZILFNVRJTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00042 C51H84O21 12.67 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-42(65)38(61)35(58)26(20-52)67-45)24-11-16-50(7)34(24)25(54)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)70-46-43(40(63)36(59)27(21-53)68-46)71-44-41(64)39(62)37(60)28(69-44)22-66-33(57)19-32(55)56/h10,24-31,34-46,52-54,58-65H,9,11-22H2,1-8H3,(H,55,56) OSXWNRAKZUNVDR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00043 C48H82O18 13.16 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)36(56)33(53)26(20-50)63-43)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)37(57)34(54)27(64-42)21-61-41-38(58)35(55)32(52)25(19-49)62-41/h10,23-43,49-60H,9,11-21H2,1-8H3 RRDUCLRMPBYJEE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00044 C41H68O12 14.02 CC(=CCCC(=C)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)C InChI=1S/C41H68O12/c1-20(2)10-9-11-21(3)22-12-15-40(7)29(22)23(43)16-27-39(6)14-13-28(45)38(4,5)35(39)25(17-41(27,40)8)51-37-34(32(48)31(47)26(18-42)52-37)53-36-33(49)30(46)24(44)19-50-36/h10,22-37,42-49H,3,9,11-19H2,1-2,4-8H3 HXAJCOUXPGZOSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00045 C36H60O8 14.9 CC(=CCCC(=C)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10,21-32,37-42H,3,9,11-18H2,1-2,4-8H3 AVXFIVJSCUOFNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00046 C42H72O13 15.38 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3 SWIROVJVGRGSPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00047 C42H72O13 16.17 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3 RWXIFXNRCLMQCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00048 C42H72O13 16.31 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3 RWXIFXNRCLMQCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00049 C12H14O2 16.38 CCCC=C1C2=C(C=CCC2)C(=O)O1 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3 IQVQXVFMNOFTMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isobenzofurans (CHEMONTID:0003408) NA (NA) NA (NA) NA (NA) +draft_23062_00050 C30H52O4 16.59 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3 SHCBCKBYTHZQGZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00051 C36H62O8 17.34 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/h10,21-31,37-42H,9,11-19H2,1-8H3 FVIZARNDLVOMSU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00052 C36H62O8 17.44 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3 CKUVNOCSBYYHIS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00053 C36H62O8 17.54 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3 CKUVNOCSBYYHIS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00054 C24H28O4 18.22 CCCC=C1C2=C(C3C(CC2)C4CCC35C(=C4)C(=O)OC5=CCCC)C(=O)O1 InChI=1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3 UBBRXVRQZJSDAK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) diff --git a/processed_data/draft_23062/draft_23062_rtdata_isomeric_success.tsv b/processed_data/draft_23062/draft_23062_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..ae44d7b32 --- /dev/null +++ b/processed_data/draft_23062/draft_23062_rtdata_isomeric_success.tsv @@ -0,0 +1,55 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +draft_23062_00001 C16H18O9 3.11 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 CWVRJTMFETXNAD-NXLLHMKUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +draft_23062_00002 C17H24O9 3.9 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 QJVXKWHHAMZTBY-GCPOEHJPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +draft_23062_00003 C16H18O9 3.92 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 CWVRJTMFETXNAD-JUHZACGLSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +draft_23062_00004 C27H32O16 4.17 C1=CC(=CC=C1/C=C/C(=C\2/C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3+,14-11+/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s1 IAVUBSCVWHLRGE-UXEKTNMQSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) C-glycosyl compounds (CHEMONTID:0002204) +draft_23062_00005 C10H10O4 5.97 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ KSEBMYQBYZTDHS-HWKANZROSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +draft_23062_00006 C27H30O16 5.99 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 IKGXIBQEEMLURG-NVPNHPEKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +draft_23062_00007 C21H20O12 6.12 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 BBFYUPYFXSSMNV-HMGRVEAOSA-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) +draft_23062_00008 C21H20O11 6.28 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 PEFNSGRTCBGNAN-QNDFHXLGSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +draft_23062_00009 C27H30O15 6.6 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 RTATXGUCZHCSNG-QHWHWDPRSA-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) +draft_23062_00010 C48H52O26 6.67 C1=CC(=CC=C1/C=C/C(=O)C2=C(C3=C(C(C2=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]([C@H]3C5=C(/C(=C(\C=C\C6=CC=C(C=C6)O)/O)/C(=O)C(C5=O)([C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h1-12,22-24,27,30-32,35-40,45-46,49-54,56-66,70-71H,13-15H2/b11-5+,12-6+,25-20-/t22-,23-,24-,27+,30-,31-,32-,35+,36+,37+,38-,39-,40+,45-,46-,47?,48?/m1/s1 NOXZTJVQKYBYAV-PYRQGBHDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Diterpene glycosides (CHEMONTID:0001755) NA (NA) +draft_23062_00011 C27H30O15 6.76 C1[C@H]([C@H]([C@@H]([C@]2(O1)CC3=C(O2)[C@](C(=O)C(=C3O)C(=O)/C=C/C4=CC=C(C=C4)O)([C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O InChI=1S/C27H30O15/c28-8-15-19(34)20(35)21(36)25(41-15)27(39)22(37)16(13(30)6-3-10-1-4-11(29)5-2-10)17(32)12-7-26(42-24(12)27)23(38)18(33)14(31)9-40-26/h1-6,14-15,18-21,23,25,28-29,31-36,38-39H,7-9H2/b6-3+/t14-,15-,18-,19-,20+,21-,23+,25-,26+,27-/m1/s1 NBZIPKJEUVMIGV-OGTJPSRISA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) NA (NA) NA (NA) +draft_23062_00012 C21H20O11 6.86 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 JPUKWEQWGBDDQB-QSOFNFLRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +draft_23062_00013 C25H24O12 6.92 C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1 KRZBCHWVBQOTNZ-RDJMKVHDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +draft_23062_00014 C48H82O19 7.09 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)36(58)33(55)27(66-43)20-62-41-37(59)34(56)31(53)25(18-49)64-41)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)35(57)32(54)26(19-50)65-42/h10,22-43,49-61H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41+,42+,43-,45+,46+,47+,48-/m0/s1 YPUHYSBFIMWSEC-OEHDJSDTSA-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) +draft_23062_00015 C48H82O19 7.28 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)35(57)32(54)26(19-50)65-43)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)36(58)33(55)27(66-42)20-62-41-37(59)34(56)31(53)25(18-49)64-41/h10,22-43,49-61H,9,11-20H2,1-8H3 SXNNDEIXKBANEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00016 C12H16O4 7.49 CCC/C=C\1/C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1 InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11+/m0/s1 DQNGMIQSXNGHOA-JXQVETIVSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isobenzofurans (CHEMONTID:0003408) NA (NA) NA (NA) NA (NA) +draft_23062_00017 C48H82O19 7.5 CC1C[C@@H](C2[C@]1(C3C[C@H](C4[C@@](C3C[C@@H]2O)(CCC(C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)[C@](C)(CCC=C(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O InChI=1S/C48H82O19/c1-20(2)10-9-12-47(7,67-43-39(61)36(58)33(55)28(18-50)64-43)24-14-21(3)48(8)23-16-26(41-45(4,5)30(53)11-13-46(41,6)22(23)15-25(52)31(24)48)62-44-40(37(59)34(56)29(19-51)65-44)66-42-38(60)35(57)32(54)27(17-49)63-42/h10,21-44,49-61H,9,11-19H2,1-8H3/t21?,22?,23?,24-,25-,26+,27+,28+,29+,30?,31?,32+,33+,34+,35-,36-,37-,38+,39+,40+,41?,42-,43-,44+,46+,47-,48+/m0/s1 KVHFYBWKXJPMMM-MGBLTDNXSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00018 C47H80O18 7.68 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,44+,45+,46+,47-/m0/s1 LLPWNQMSUYAGQI-OOSPGMBYSA-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) +draft_23062_00019 C12H16O4 7.9 CCC/C=C\1/C2=C([C@@H]([C@@H](CC2)O)O)C(=O)O1 InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11-/m1/s1 DQNGMIQSXNGHOA-OBEBJBLMSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isobenzofurans (CHEMONTID:0003408) NA (NA) NA (NA) NA (NA) +draft_23062_00020 C30H30O14 7.95 C1=CC(=CC=C1/C=C/C(=C\2/C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C(CC(=O)O)C4=CC=C(C=C4)O)O)/O)O InChI=1S/C30H30O14/c31-12-19-23(37)25(39)26(40)29(44-19)30(43)27(41)21(17(11-20(35)36)14-4-8-16(33)9-5-14)24(38)22(28(30)42)18(34)10-3-13-1-6-15(32)7-2-13/h1-10,17,19,23,25-26,29,31-34,37-40,43H,11-12H2,(H,35,36)/b10-3+,22-18+ UCXUCVMTWJPTSS-BSUGEMKNSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Diarylheptanoids (CHEMONTID:0002650) Linear diarylheptanoids (CHEMONTID:0002651) Curcuminoids (CHEMONTID:0000356) NA (NA) +draft_23062_00021 C42H72O14 8.07 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1 YURJSTAIMNSZAE-HHNZYBFYSA-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) +draft_23062_00022 C48H80O19 8.82 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2([C@H](C=C4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C InChI=1S/C48H80O19/c1-21(2)10-9-13-47(7,67-42-39(61)36(58)33(55)25(19-50)63-42)22-11-15-46(6)31(22)23(52)16-28-45(5)14-12-30(44(3,4)27(45)17-29(53)48(28,46)8)65-43-40(37(59)34(56)26(20-51)64-43)66-41-38(60)35(57)32(54)24(18-49)62-41/h10,17,22-26,28-43,49-61H,9,11-16,18-20H2,1-8H3/t22-,23+,24+,25+,26+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47-,48-/m0/s1 BJTRHGSEMPBIPZ-XZNKTVAQSA-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) +draft_23062_00023 C15H10O6 8.91 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) +draft_23062_00024 C15H10O7 8.93 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) +draft_23062_00025 C48H82O19 9.5 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)63-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(44(3,4)40(45)24(53)17-47(28,46)7)65-43-39(36(59)33(56)27(20-51)64-43)66-41-37(60)34(57)31(54)25(18-49)62-41/h10,22-43,49-61H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,45+,46+,47+,48-/m0/s1 UOJAEODBOCLNBU-GYMUUCMZSA-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) +draft_23062_00026 C64H108O31 9.85 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)C InChI=1S/C64H108O31/c1-25(2)10-9-14-64(8,95-57-49(82)44(77)42(75)33(90-57)24-86-56-50(83)51(43(76)32(21-67)87-56)92-54-47(80)38(71)28(69)22-84-54)26-11-16-63(7)37(26)27(68)18-35-61(5)15-13-36(60(3,4)34(61)12-17-62(35,63)6)91-58-52(45(78)40(73)30(19-65)88-58)94-59-53(46(79)41(74)31(20-66)89-59)93-55-48(81)39(72)29(70)23-85-55/h10,26-59,65-83H,9,11-24H2,1-8H3/t26-,27+,28+,29+,30+,31+,32+,33+,34-,35+,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48+,49+,50+,51-,52+,53+,54-,55-,56+,57-,58-,59-,61-,62+,63+,64-/m0/s1 MYCOIXOUZMKBTK-FPCJEFPRSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids 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10.17 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O)O)O)C InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)40(68)31(83-53)23-79-51-46(74)42(70)39(67)30(82-51)22-78-50-45(73)36(64)27(63)21-77-50)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(44(72)38(66)29(20-61)81-54)85-52-47(75)41(69)37(65)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30+,31+,32-,33+,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50-,51+,52-,53-,54-,56-,57+,58+,59-/m0/s1 IWDYQBDCEDNTDP-BHPIZNGBSA-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) +draft_23062_00029 C15H10O6 10.34 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H IYRMWMYZSQPJKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +draft_23062_00030 C41H70O13 10.49 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O)C InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36+,38+,39+,40+,41-/m0/s1 FNIRVWPHRMMRQI-PGOMJGFXSA-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) +draft_23062_00031 C59H100O27 10.5 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)O)O)O)O)C InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-46(75)42(71)39(68)31(82-53)23-78-51-47(76)48(40(69)30(21-62)79-51)84-50-44(73)36(65)27(64)22-77-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-54-49(43(72)38(67)29(20-61)81-54)85-52-45(74)41(70)37(66)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3 QUNSGRLNZDSQJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00032 C41H70O13 10.82 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O)C InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36+,38+,39+,40+,41+/m0/s1 FNIRVWPHRMMRQI-RFMRREALSA-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) +draft_23062_00033 C42H72O13 10.89 C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36+,37+,39+,40+,41+,42-/m0/s1 AGBCLJAHARWNLA-GGBIZLPOSA-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) +draft_23062_00034 C54H92O23 10.89 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 GZYPWOGIYAIIPV-JBDTYSNRSA-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) +draft_23062_00035 C36H62O9 11.05 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35+,36-/m0/s1 RAQNTCRNSXYLAH-RFCGZQMISA-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) +draft_23062_00036 C57H94O26 11.14 CC(=CCC[C@@](C)(C1CC[C@@]2([C@@H]1[C@@H](CC3[C@]2(CCC4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62)/t25?,26-,27-,28-,29-,30-,31?,32?,33+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,49-,50+,51+,52+,54+,55-,56-,57+/m1/s1 NTYAVUNEPXGZQJ-KFASRMKASA-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) +draft_23062_00037 C53H90O22 11.25 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)C InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-/m0/s1 JDCPEKQWFDWQLI-LUQKBWBOSA-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) +draft_23062_00038 C36H62O9 11.32 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35+,36+/m0/s1 RAQNTCRNSXYLAH-PQYWRUIPSA-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) +draft_23062_00039 C48H76O19 11.35 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1 NFZYDZXHKFHPGA-QQHDHSITSA-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) +draft_23062_00040 C53H90O22 11.6 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O)C InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1 NODILNFGTFIURN-GZPRDHCNSA-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) +draft_23062_00041 C48H82O18 12.4 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1 RLDVZILFNVRJTL-IWFVLDDISA-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) +draft_23062_00042 C51H84O21 12.67 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-42(65)38(61)35(58)26(20-52)67-45)24-11-16-50(7)34(24)25(54)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)70-46-43(40(63)36(59)27(21-53)68-46)71-44-41(64)39(62)37(60)28(69-44)22-66-33(57)19-32(55)56/h10,24-31,34-46,52-54,58-65H,9,11-22H2,1-8H3,(H,55,56)/t24-,25+,26+,27+,28+,29-,30+,31-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44-,45-,46-,48-,49+,50+,51-/m0/s1 OSXWNRAKZUNVDR-QHEGXUBCSA-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) +draft_23062_00043 C48H82O18 13.16 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)36(56)33(53)26(20-50)63-43)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)37(57)34(54)27(64-42)21-61-41-38(58)35(55)32(52)25(19-49)62-41/h10,23-43,49-60H,9,11-21H2,1-8H3 RRDUCLRMPBYJEE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00044 C41H68O12 14.02 CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)C InChI=1S/C41H68O12/c1-20(2)10-9-11-21(3)22-12-15-40(7)29(22)23(43)16-27-39(6)14-13-28(45)38(4,5)35(39)25(17-41(27,40)8)51-37-34(32(48)31(47)26(18-42)52-37)53-36-33(49)30(46)24(44)19-50-36/h10,22-37,42-49H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24-,25+,26-,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,39-,40-,41-/m1/s1 HXAJCOUXPGZOSR-AILNWJDNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00045 C36H60O8 14.9 CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)C InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10,21-32,37-42H,3,9,11-18H2,1-2,4-8H3/t21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31+,32-,34-,35-,36-/m1/s1 AVXFIVJSCUOFNT-QXPABTKOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00046 C42H72O13 15.38 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 SWIROVJVGRGSPO-JBVRGBGGSA-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) +draft_23062_00047 C42H72O13 16.17 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 RWXIFXNRCLMQCD-JBVRGBGGSA-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) +draft_23062_00048 C42H72O13 16.31 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42+/m0/s1 RWXIFXNRCLMQCD-CZIWJLDFSA-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) +draft_23062_00049 C12H14O2 16.38 CCC/C=C\1/C2=C(C=CCC2)C(=O)O1 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8- IQVQXVFMNOFTMU-FLIBITNWSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isobenzofurans (CHEMONTID:0003408) NA (NA) NA (NA) NA (NA) +draft_23062_00050 C30H52O4 16.59 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1 SHCBCKBYTHZQGZ-CJPZEJHVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +draft_23062_00051 C36H62O8 17.34 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 FVIZARNDLVOMSU-IRFFNABBSA-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) +draft_23062_00052 C36H62O8 17.44 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 CKUVNOCSBYYHIS-IRFFNABBSA-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) +draft_23062_00053 C36H62O8 17.54 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36+/m0/s1 CKUVNOCSBYYHIS-SUEBGMEDSA-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) +draft_23062_00054 C24H28O4 18.22 CCC/C=C\1/C2=C([C@H]3[C@@H](CC2)[C@@H]4CC[C@@]3\5C(=C4)C(=O)O/C5=C\CCC)C(=O)O1 InChI=1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3/b18-7-,19-8?/t14-,15+,21-,24+/m1/s1 UBBRXVRQZJSDAK-OPCURMAOSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) diff --git a/processed_data/draft_23062/draft_23062_validation_qspr_outliers.tsv b/processed_data/draft_23062/draft_23062_validation_qspr_outliers.tsv new file mode 100644 index 000000000..7c7d5abc9 --- /dev/null +++ b/processed_data/draft_23062/draft_23062_validation_qspr_outliers.tsv @@ -0,0 +1,4 @@ +id error +draft_23062_00021 2.4190262124679762 +draft_23062_00044 2.311514805814289 +draft_23062_00049 5.170954233000872 diff --git a/processed_data/studies.tsv b/processed_data/studies.tsv index 95a8f6fd2..58a529aee 100644 --- a/processed_data/studies.tsv +++ b/processed_data/studies.tsv @@ -389,3 +389,4 @@ id name url pmid source method.type comment missing information authors mail 0390 Brungs_NIH MZmine RP C. Brungs, R. Schmid, T. Pluskal 0391 Brungs_MCE MZmine RP C. Brungs, R. Schmid, T. Pluskal 0392 UIUC_Carver Dataset - La Frano RP M. R. La Frano +draft_23062 dataset_23 10.1039/c6ra10883k Submitted by Fangyuan Sun. Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo diff --git a/raw_data/draft_23062/draft_23062_metadata.tsv b/raw_data/draft_23062/draft_23062_metadata.tsv new file mode 100644 index 000000000..c1ba11eef --- /dev/null +++ b/raw_data/draft_23062/draft_23062_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 +draft_23062 Phenomenex Kinetex XB-C18 L1 100.0 2.1 1.7 35.0 0.3 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.0 5.0 0 0 10.0 90.0 0 0 % % % % diff --git a/raw_data/draft_23062/draft_23062_rtdata.tsv b/raw_data/draft_23062/draft_23062_rtdata.tsv index e4cfb1b5f..a132e2462 100644 --- a/raw_data/draft_23062/draft_23062_rtdata.tsv +++ b/raw_data/draft_23062/draft_23062_rtdata.tsv @@ -1,55 +1,55 @@ -rt comment id pubchem.cid pubchem.smiles.isomeric -3.11 draft_23062_00001 5280633 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O -3.9 draft_23062_00002 5316860 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO -3.92 draft_23062_00003 1794427 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O -4.17 draft_23062_00004 6443665 C1=CC(=CC=C1/C=C/C(=C\2/C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O -5.97 draft_23062_00005 445858 COC1=C(C=CC(=C1)/C=C/C(=O)O)O -5.99 draft_23062_00006 5280805 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O -6.12 draft_23062_00007 5282160 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O -6.28 draft_23062_00008 5280637 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O -6.6 draft_23062_00009 5318767 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O -6.67 draft_23062_00010 134691881 C1=CC(=CC=C1/C=C/C(=O)C2=C(C3=C(C(C2=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]([C@H]3C5=C(/C(=C(\C=C\C6=CC=C(C=C6)O)/O)/C(=O)C(C5=O)([C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O -6.76 draft_23062_00011 45276863 C1[C@H]([C@H]([C@@H]([C@]2(O1)CC3=C(O2)[C@](C(=O)C(=C3O)C(=O)/C=C/C4=CC=C(C=C4)O)([C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O -6.86 draft_23062_00012 5282102 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O -6.92 draft_23062_00013 6474310 C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O -7.09 draft_23062_00014 73351440 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C -7.28 draft_23062_00015 85316219 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C -7.49 draft_23062_00016 11521428 CCC/C=C\1/C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1 -7.5 draft_23062_00017 3052077 CC1C[C@@H](C2[C@]1(C3C[C@H](C4[C@@](C3C[C@@H]2O)(CCC(C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)[C@](C)(CCC=C(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O -7.68 draft_23062_00018 441934 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C -7.9 draft_23062_00019 13965088 CCC/C=C\1/C2=C([C@@H]([C@@H](CC2)O)O)C(=O)O1 -7.95 draft_23062_00020 42607658 C1=CC(=CC=C1/C=C/C(=C\2/C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C(CC(=O)O)C4=CC=C(C=C4)O)O)/O)O -8.07 draft_23062_00021 441923 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C -8.82 draft_23062_00022 10350931 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2([C@H](C=C4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C -8.91 draft_23062_00023 5280445 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CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C +16.17 draft_23062_00047 9918693 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C +16.31 draft_23062_00048 46887680 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C +16.38 draft_23062_00049 5319022 CCC/C=C\1/C2=C(C=CCC2)C(=O)O1 +16.59 draft_23062_00050 11468733 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C +17.34 draft_23062_00051 9852086 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C +17.44 draft_23062_00052 119307 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C +17.54 draft_23062_00053 54580480 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C +18.22 draft_23062_00054 70698035 CCC/C=C\1/C2=C([C@H]3[C@@H](CC2)[C@@H]4CC[C@@]3\5C(=C4)C(=O)O/C5=C\CCC)C(=O)O1 diff --git a/raw_data/studies.tsv b/raw_data/studies.tsv index 95a8f6fd2..58a529aee 100644 --- a/raw_data/studies.tsv +++ b/raw_data/studies.tsv @@ -389,3 +389,4 @@ id name url pmid source method.type comment missing information authors mail 0390 Brungs_NIH MZmine RP C. Brungs, R. Schmid, T. Pluskal 0391 Brungs_MCE MZmine RP C. Brungs, R. Schmid, T. Pluskal 0392 UIUC_Carver Dataset - La Frano RP M. R. La Frano +draft_23062 dataset_23 10.1039/c6ra10883k Submitted by Fangyuan Sun. Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo From b1c927b5eb6abe5fa795a4404c2cee1a8a9eb545 Mon Sep 17 00:00:00 2001 From: Fleming Kretschmer Date: Mon, 14 Oct 2024 19:16:04 +0200 Subject: [PATCH 3/4] adapted name, dataset comment [no ci] --- processed_data/draft_23062/draft_23062_info.tsv | 2 +- processed_data/studies.tsv | 2 +- raw_data/draft_23062/draft_23062_info.tsv | 2 +- raw_data/studies.tsv | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/processed_data/draft_23062/draft_23062_info.tsv b/processed_data/draft_23062/draft_23062_info.tsv index 4d87b6f45..000a23ee7 100644 --- a/processed_data/draft_23062/draft_23062_info.tsv +++ b/processed_data/draft_23062/draft_23062_info.tsv @@ -1,2 +1,2 @@ id url source comment authors name missing information mail -draft_23062 10.1039/c6ra10883k Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo dataset_23 Submitted by Fangyuan Sun. +draft_23062 10.1039/c6ra10883k Submitted by Fangyuan Sun Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo ROASMI_23 diff --git a/processed_data/studies.tsv b/processed_data/studies.tsv index 58a529aee..da91058c8 100644 --- a/processed_data/studies.tsv +++ b/processed_data/studies.tsv @@ -389,4 +389,4 @@ id name url pmid source method.type comment missing information authors mail 0390 Brungs_NIH MZmine RP C. Brungs, R. Schmid, T. Pluskal 0391 Brungs_MCE MZmine RP C. Brungs, R. Schmid, T. Pluskal 0392 UIUC_Carver Dataset - La Frano RP M. R. La Frano -draft_23062 dataset_23 10.1039/c6ra10883k Submitted by Fangyuan Sun. Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo +draft_23062 ROASMI_23 10.1039/c6ra10883k Submitted by Fangyuan Sun Submitted by Fangyuan Sun. Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo diff --git a/raw_data/draft_23062/draft_23062_info.tsv b/raw_data/draft_23062/draft_23062_info.tsv index 4d87b6f45..000a23ee7 100644 --- a/raw_data/draft_23062/draft_23062_info.tsv +++ b/raw_data/draft_23062/draft_23062_info.tsv @@ -1,2 +1,2 @@ id url source comment authors name missing information mail -draft_23062 10.1039/c6ra10883k Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo dataset_23 Submitted by Fangyuan Sun. +draft_23062 10.1039/c6ra10883k Submitted by Fangyuan Sun Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo ROASMI_23 diff --git a/raw_data/studies.tsv b/raw_data/studies.tsv index 58a529aee..da91058c8 100644 --- a/raw_data/studies.tsv +++ b/raw_data/studies.tsv @@ -389,4 +389,4 @@ id name url pmid source method.type comment missing information authors mail 0390 Brungs_NIH MZmine RP C. Brungs, R. Schmid, T. Pluskal 0391 Brungs_MCE MZmine RP C. Brungs, R. Schmid, T. Pluskal 0392 UIUC_Carver Dataset - La Frano RP M. R. La Frano -draft_23062 dataset_23 10.1039/c6ra10883k Submitted by Fangyuan Sun. Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo +draft_23062 ROASMI_23 10.1039/c6ra10883k Submitted by Fangyuan Sun Submitted by Fangyuan Sun. Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo From 07dbc2f3ae3f3b5c3a3616320a2960ded882fd15 Mon Sep 17 00:00:00 2001 From: Github Actions Date: Mon, 14 Oct 2024 17:17:33 +0000 Subject: [PATCH 4/4] [no ci] set IDs for newly submitted datasets: 0426; previously draft_23062 --- .../0426_descriptors_canonical_success.tsv | 55 ++++++++++++++++++ .../0426_descriptors_isomeric_success.tsv | 55 ++++++++++++++++++ ...6_fingerprints_ecfp6_canonical_success.tsv | 55 ++++++++++++++++++ ...26_fingerprints_ecfp6_isomeric_success.tsv | 55 ++++++++++++++++++ ...6_fingerprints_maccs_canonical_success.tsv | 55 ++++++++++++++++++ ...26_fingerprints_maccs_isomeric_success.tsv | 55 ++++++++++++++++++ ...fingerprints_pubchem_canonical_success.tsv | 55 ++++++++++++++++++ ..._fingerprints_pubchem_isomeric_success.tsv | 55 ++++++++++++++++++ .../0426_gradient.tsv} | 0 processed_data/0426/0426_info.tsv | 2 + .../0426_metadata.tsv} | 2 +- .../0426_report_canonical.pdf} | Bin .../0426_report_isomeric.pdf} | Bin .../0426/0426_rtdata_canonical_success.tsv | 55 ++++++++++++++++++ .../0426/0426_rtdata_isomeric_success.tsv | 55 ++++++++++++++++++ .../0426/0426_validation_qspr_outliers.tsv | 4 ++ ...ft_23062_descriptors_canonical_success.tsv | 55 ------------------ ...aft_23062_descriptors_isomeric_success.tsv | 55 ------------------ ...2_fingerprints_ecfp6_canonical_success.tsv | 55 ------------------ ...62_fingerprints_ecfp6_isomeric_success.tsv | 55 ------------------ ...2_fingerprints_maccs_canonical_success.tsv | 55 ------------------ ...62_fingerprints_maccs_isomeric_success.tsv | 55 ------------------ ...fingerprints_pubchem_canonical_success.tsv | 55 ------------------ ..._fingerprints_pubchem_isomeric_success.tsv | 55 ------------------ .../draft_23062/draft_23062_info.tsv | 2 - .../draft_23062_rtdata_canonical_success.tsv | 55 ------------------ .../draft_23062_rtdata_isomeric_success.tsv | 55 ------------------ .../draft_23062_validation_qspr_outliers.tsv | 4 -- processed_data/studies.tsv | 2 +- .../0426_gradient.tsv} | 0 raw_data/0426/0426_info.tsv | 2 + .../0426_metadata.tsv} | 2 +- .../0426_metadata.yaml} | 2 +- raw_data/0426/0426_rtdata.tsv | 55 ++++++++++++++++++ .../0426_rtdata.tsv.old} | 0 raw_data/draft_23062/draft_23062_info.tsv | 2 - raw_data/draft_23062/draft_23062_rtdata.tsv | 55 ------------------ raw_data/studies.tsv | 2 +- 38 files changed, 618 insertions(+), 618 deletions(-) create mode 100644 processed_data/0426/0426_descriptors_canonical_success.tsv create mode 100644 processed_data/0426/0426_descriptors_isomeric_success.tsv create mode 100644 processed_data/0426/0426_fingerprints_ecfp6_canonical_success.tsv create mode 100644 processed_data/0426/0426_fingerprints_ecfp6_isomeric_success.tsv create mode 100644 processed_data/0426/0426_fingerprints_maccs_canonical_success.tsv create mode 100644 processed_data/0426/0426_fingerprints_maccs_isomeric_success.tsv create mode 100644 processed_data/0426/0426_fingerprints_pubchem_canonical_success.tsv create mode 100644 processed_data/0426/0426_fingerprints_pubchem_isomeric_success.tsv rename processed_data/{draft_23062/draft_23062_gradient.tsv => 0426/0426_gradient.tsv} (100%) create mode 100644 processed_data/0426/0426_info.tsv rename processed_data/{draft_23062/draft_23062_metadata.tsv => 0426/0426_metadata.tsv} (90%) rename processed_data/{draft_23062/draft_23062_report_canonical.pdf => 0426/0426_report_canonical.pdf} (100%) rename processed_data/{draft_23062/draft_23062_report_isomeric.pdf => 0426/0426_report_isomeric.pdf} (100%) create mode 100644 processed_data/0426/0426_rtdata_canonical_success.tsv create mode 100644 processed_data/0426/0426_rtdata_isomeric_success.tsv create mode 100644 processed_data/0426/0426_validation_qspr_outliers.tsv delete mode 100644 processed_data/draft_23062/draft_23062_descriptors_canonical_success.tsv delete mode 100644 processed_data/draft_23062/draft_23062_descriptors_isomeric_success.tsv delete mode 100644 processed_data/draft_23062/draft_23062_fingerprints_ecfp6_canonical_success.tsv delete mode 100644 processed_data/draft_23062/draft_23062_fingerprints_ecfp6_isomeric_success.tsv delete mode 100644 processed_data/draft_23062/draft_23062_fingerprints_maccs_canonical_success.tsv delete mode 100644 processed_data/draft_23062/draft_23062_fingerprints_maccs_isomeric_success.tsv delete mode 100644 processed_data/draft_23062/draft_23062_fingerprints_pubchem_canonical_success.tsv delete mode 100644 processed_data/draft_23062/draft_23062_fingerprints_pubchem_isomeric_success.tsv delete mode 100644 processed_data/draft_23062/draft_23062_info.tsv delete mode 100644 processed_data/draft_23062/draft_23062_rtdata_canonical_success.tsv delete mode 100644 processed_data/draft_23062/draft_23062_rtdata_isomeric_success.tsv delete mode 100644 processed_data/draft_23062/draft_23062_validation_qspr_outliers.tsv rename raw_data/{draft_23062/draft_23062_gradient.tsv => 0426/0426_gradient.tsv} (100%) create mode 100644 raw_data/0426/0426_info.tsv rename raw_data/{draft_23062/draft_23062_metadata.tsv => 0426/0426_metadata.tsv} (89%) rename raw_data/{draft_23062/draft_23062_metadata.yaml => 0426/0426_metadata.yaml} (96%) create mode 100644 raw_data/0426/0426_rtdata.tsv rename raw_data/{draft_23062/draft_23062_rtdata.tsv.old => 0426/0426_rtdata.tsv.old} (100%) delete mode 100644 raw_data/draft_23062/draft_23062_info.tsv delete mode 100644 raw_data/draft_23062/draft_23062_rtdata.tsv diff --git a/processed_data/0426/0426_descriptors_canonical_success.tsv b/processed_data/0426/0426_descriptors_canonical_success.tsv new file mode 100644 index 000000000..2a4f10550 --- /dev/null +++ b/processed_data/0426/0426_descriptors_canonical_success.tsv @@ -0,0 +1,55 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ 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3195.052916291582 5134.474163122711 5599.553607885066 5195.843427337389 31.097876142163784 33.99255186279538 53.2056738881424 60.317195702723325 62.64556361125358 0.489901432221975 -0.3275182857199624 0.18387316911210272 -0.04149357127321851 0.005079131444237214 0 4 36.35779599999999 64.11820399999996 diff --git a/processed_data/0426/0426_fingerprints_ecfp6_canonical_success.tsv b/processed_data/0426/0426_fingerprints_ecfp6_canonical_success.tsv new file mode 100644 index 000000000..00603c8a6 --- /dev/null +++ b/processed_data/0426/0426_fingerprints_ecfp6_canonical_success.tsv @@ -0,0 +1,55 @@ +id bits.on +0426_00001 15,20,21,26,27,73,89,94,120,134,141,147,148,213,226,304,313,347,353,369,371,381,430,476,490,508,515,538,543,547,550,551,570,598,599,600,626,640,675,712,717,719,727,735,737,762,768,777,819,822,825,836,850,855,856,888,910,924,936,940,968 +0426_00002 1,4,10,73,89,120,134,153,160,170,220,239,289,304,311,312,319,326,327,330,346,347,369,435,461,473,495,515,549,551,562,597,626,660,705,719,722,724,743,744,778,787,791,810,825,850,888,921,931,936,948,968,974 +0426_00003 15,20,21,26,27,73,89,94,120,134,141,147,148,213,226,304,313,347,353,369,371,381,430,476,490,508,515,538,543,547,550,551,570,598,599,600,626,640,675,712,717,719,727,735,737,762,768,777,819,822,825,836,850,855,856,888,910,924,936,940,968 +0426_00004 20,26,56,71,72,73,89,94,128,134,139,141,153,180,197,217,241,243,245,253,261,304,311,326,327,330,369,374,396,444,448,452,461,487,498,508,550,551,562,587,592,617,620,626,639,640,676,681,693,712,714,719,733,741,742,763,773,783,791,821,823,825,837,848,850,855,921,936,943,947,955,968,974,992,994 +0426_00005 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 +0426_00006 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 +0426_00007 15,26,73,89,93,128,134,153,170,195,220,226,245,260,269,299,311,316,326,327,330,335,346,347,353,361,369,379,381,435,438,442,461,473,476,486,500,508,515,527,550,562,597,626,628,640,660,661,683,687,697,701,719,724,748,753,787,791,793,797,798,811,827,835,882,918,922,936,968,970,974,1007 +0426_00008 9,15,30,73,89,128,134,153,159,170,220,223,226,243,245,260,299,311,316,326,327,330,335,346,347,353,359,361,369,381,435,438,446,461,469,473,476,486,508,513,515,550,554,562,570,573,597,626,628,640,660,661,683,687,701,719,724,736,748,772,787,791,793,827,836,882,899,936,968,970,974,978,1017 +0426_00009 15,16,17,21,35,89,110,118,134,153,170,195,210,215,219,220,245,260,311,320,330,335,336,347,350,353,369,392,395,399,419,435,438,461,473,486,499,500,508,512,515,529,547,550,555,562,579,620,626,640,648,660,661,676,683,719,724,727,733,734,748,750,753,759,780,785,787,791,798,816,827,863,872,918,935,936,947,948,968,974,994,996,1006 +0426_00010 12,15,20,26,71,72,73,77,89,93,94,128,134,139,141,153,180,197,202,207,210,216,243,245,250,253,261,288,297,304,308,311,326,327,330,369,373,390,396,410,418,433,444,448,452,458,461,498,508,529,534,538,550,551,562,574,576,592,620,626,633,637,639,640,643,647,668,676,681,689,693,697,704,712,714,719,727,733,741,742,757,763,773,791,804,825,837,843,848,850,855,874,936,937,943,947,951,955,968,974,980,982,985,992,994,997,1001,1009,1011 +0426_00011 5,15,19,20,26,52,72,73,77,79,80,89,93,128,134,141,153,180,197,210,212,245,253,261,269,288,304,311,326,327,330,349,369,410,412,418,442,452,458,460,461,462,508,541,550,551,562,592,603,620,626,633,637,640,643,676,681,706,707,711,712,714,719,727,733,741,745,763,791,823,825,828,836,840,848,850,855,868,872,883,919,936,947,951,955,963,968,973,974,982,985,994,1011 +0426_00012 15,16,17,21,73,89,118,134,153,170,195,219,220,245,311,326,327,330,335,346,347,350,353,369,395,419,435,438,461,473,499,500,508,515,529,550,562,597,620,626,640,648,660,661,676,683,719,724,733,748,750,753,759,780,787,791,798,827,872,918,935,936,947,968,974,996,1006 +0426_00013 15,20,21,26,73,89,94,120,134,141,147,148,213,226,259,304,313,347,353,369,371,381,430,476,508,515,538,543,547,550,551,570,598,599,626,640,675,712,717,719,727,735,737,762,768,819,825,850,855,888,912,936,940,968 +0426_00014 14,15,20,26,35,60,64,72,73,89,120,122,144,153,170,222,224,240,253,257,260,261,285,307,311,326,327,330,333,336,346,347,361,363,368,369,392,399,415,430,435,442,456,460,461,486,499,505,517,534,547,550,555,557,562,569,570,571,573,579,585,592,601,613,620,626,629,651,656,660,663,698,705,706,708,719,734,746,757,762,769,772,785,787,791,804,816,819,835,836,840,845,850,852,861,874,920,936,948,964,974,977,988,994,999,1011,1014 +0426_00015 14,15,20,26,35,60,64,72,73,82,89,120,122,144,153,170,222,224,253,257,260,261,285,307,311,326,327,330,333,336,346,347,361,363,368,369,392,399,415,430,435,442,456,460,461,486,499,505,507,517,534,547,550,555,557,562,569,570,571,573,579,585,592,601,613,620,626,629,651,656,660,663,698,705,706,708,719,734,746,757,762,769,772,785,787,791,804,816,819,835,836,840,845,850,852,861,874,920,936,948,964,974,977,988,994,999,1011,1014 +0426_00016 15,19,26,35,62,64,89,123,134,153,182,215,219,245,281,319,321,360,390,417,442,448,461,508,567,573,604,626,656,671,715,748,751,752,764,765,772,785,836,850,884,936,943,948,985,994,1022 +0426_00017 15,20,26,35,37,48,60,64,67,73,89,120,143,144,153,170,173,187,210,219,222,234,240,252,253,257,260,261,264,275,285,307,311,323,326,327,330,346,347,361,369,390,408,415,430,435,442,450,452,456,461,467,481,492,494,499,507,517,531,550,562,569,570,573,576,585,608,609,620,626,651,655,656,660,663,698,706,708,711,719,734,757,760,762,766,769,770,772,773,783,787,791,799,804,836,850,852,861,874,883,920,935,936,948,964,974,977,988,999,1009,1011,1016 +0426_00018 4,5,8,14,15,20,26,35,60,64,72,73,89,120,133,142,144,153,158,170,173,194,222,224,253,257,260,261,285,307,311,323,326,327,330,333,346,347,361,363,368,369,390,415,430,435,442,456,460,461,467,494,499,507,517,534,535,550,557,562,569,570,571,573,579,585,592,608,620,626,629,656,660,663,667,698,705,706,708,711,712,719,734,746,757,762,769,770,772,773,782,787,791,813,819,835,836,840,845,850,852,861,874,883,887,920,936,948,964,974,977,988,993,999,1011,1014 +0426_00019 15,19,26,35,62,64,89,123,134,153,182,215,219,245,281,319,321,360,390,417,442,448,461,508,567,573,604,626,656,671,715,748,751,752,764,765,772,785,836,850,884,936,943,948,985,994,1022 +0426_00020 16,20,26,71,72,73,89,94,128,134,139,141,153,180,197,207,243,245,250,253,256,261,270,304,311,326,327,330,350,353,369,381,396,438,444,452,461,464,480,498,508,511,526,550,551,562,579,586,592,620,626,628,639,640,647,676,681,692,693,712,714,719,727,733,741,742,752,760,763,791,825,837,838,848,850,855,871,902,936,947,955,968,974,992,994 +0426_00021 14,15,20,26,35,60,64,72,73,89,120,122,144,153,170,222,224,240,253,257,260,261,285,307,311,326,327,330,333,346,347,361,363,368,369,415,430,435,442,456,460,461,499,507,517,534,550,557,562,569,570,571,573,579,585,592,601,620,626,629,651,656,660,663,698,705,706,708,719,746,757,762,769,772,787,791,804,819,835,836,840,845,850,852,861,874,920,936,948,964,974,977,988,999,1011,1014 +0426_00022 4,14,15,20,26,59,64,68,72,73,89,91,134,144,153,161,170,173,178,214,220,222,240,253,257,260,270,284,302,307,311,323,326,327,330,333,346,347,361,369,385,390,397,400,415,426,428,430,435,449,461,467,476,494,499,507,509,517,557,562,564,566,570,573,576,579,585,608,620,626,651,656,660,663,684,698,706,708,717,719,721,734,738,757,760,762,767,770,772,787,791,804,836,840,845,850,852,861,876,883,886,926,936,940,948,957,964,968,974,977,979,988,999,1011,1014,1022 +0426_00023 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 +0426_00024 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 +0426_00025 14,15,20,23,26,29,35,60,64,72,73,89,144,153,161,170,173,220,222,224,240,253,257,260,261,285,288,303,307,311,323,326,327,330,333,346,347,361,368,369,390,415,418,428,430,435,450,460,461,467,494,499,507,516,517,554,557,562,569,570,571,573,576,579,585,592,608,620,626,651,656,660,663,698,706,708,719,721,734,757,760,762,770,772,775,787,791,804,819,835,836,840,845,850,852,861,883,936,948,964,974,977,988,989,994,998,999,1014,1022 +0426_00026 4,5,8,14,15,20,26,35,45,60,64,72,89,133,142,144,153,158,161,170,173,179,191,193,194,220,222,246,253,257,260,284,285,303,307,311,323,326,327,330,333,336,346,347,361,368,369,384,390,392,399,415,428,430,435,460,461,467,482,486,494,499,507,517,547,555,557,562,570,571,573,579,585,592,608,613,620,626,628,645,648,656,660,663,667,686,690,698,706,708,711,712,719,734,757,762,770,772,782,785,787,791,797,813,816,836,840,845,850,852,861,883,887,896,914,936,948,964,974,977,988,989,993,994,999,1001,1014,1017,1018,1019,1022 +0426_00027 14,15,20,26,35,60,64,73,89,92,120,144,145,153,170,173,222,224,240,257,260,261,265,285,307,311,323,326,327,330,333,344,346,347,352,361,363,368,369,373,378,390,430,435,436,442,445,456,460,461,467,475,494,499,517,534,535,550,562,569,571,573,576,592,608,626,629,651,656,660,663,698,705,706,719,734,746,757,760,762,769,770,772,773,787,791,804,819,835,836,840,850,852,874,883,920,936,948,964,974,977,979,999,1011,1014 +0426_00028 4,5,14,15,20,26,35,45,60,64,72,73,89,144,153,158,161,170,173,179,191,193,220,222,240,242,253,257,260,285,303,307,311,323,326,327,330,333,336,346,347,350,361,368,369,372,384,390,392,399,415,428,430,435,460,461,467,482,486,494,499,505,506,507,517,547,555,557,562,570,571,573,576,579,585,592,608,620,626,628,648,651,656,660,663,686,698,706,708,711,712,719,734,757,760,762,770,772,782,785,787,791,797,804,813,816,836,840,845,850,852,861,883,887,896,931,936,948,964,973,974,977,988,989,993,994,999,1014,1018,1022 +0426_00029 15,16,17,26,93,98,134,245,326,335,350,353,379,438,459,461,499,500,508,515,529,550,620,626,640,661,676,683,733,748,750,759,780,797,798,827,835,918,922,935,936,947,968,1006,1007 +0426_00030 4,5,8,14,15,20,26,35,60,64,89,92,120,133,142,144,145,153,158,170,173,194,222,224,257,260,261,265,285,307,311,323,326,327,330,333,344,346,347,352,361,363,368,369,373,378,390,430,435,436,442,445,456,460,461,467,475,494,499,517,534,535,550,569,571,573,592,608,626,629,656,663,667,698,705,706,711,712,719,734,746,757,762,769,770,772,773,782,787,791,813,819,835,836,840,850,852,874,883,887,920,936,948,964,974,977,979,993,999,1011,1014 +0426_00031 4,5,8,14,15,20,26,35,45,60,64,72,73,89,142,144,153,158,161,170,173,179,191,193,194,220,222,240,246,253,257,260,284,285,303,307,311,323,326,327,330,333,336,346,347,361,368,369,384,390,392,399,415,428,430,435,460,461,467,482,486,494,499,507,517,547,555,557,562,570,571,573,576,579,585,592,608,613,620,626,628,645,648,651,656,660,663,667,686,698,706,708,711,712,719,734,757,760,762,770,772,782,785,787,791,797,804,813,816,836,840,845,850,852,861,883,887,896,914,936,948,964,974,977,988,989,993,994,999,1001,1014,1017,1018,1019,1022 +0426_00032 4,5,8,14,15,20,26,35,60,64,89,92,120,133,142,144,145,153,158,170,173,194,222,224,257,260,261,265,285,307,311,323,326,327,330,333,344,346,347,352,361,363,368,369,373,378,390,430,435,436,442,445,456,460,461,467,475,494,499,517,534,535,550,569,571,573,592,608,626,629,656,663,667,698,705,706,711,712,719,734,746,757,762,769,770,772,773,782,787,791,813,819,835,836,840,850,852,874,883,887,920,936,948,964,974,977,979,993,999,1011,1014 +0426_00033 14,15,20,26,35,60,64,89,92,120,144,145,153,170,173,210,215,222,224,257,260,261,265,285,307,311,320,323,326,327,330,333,344,346,347,352,361,363,368,369,373,378,390,430,435,436,442,445,456,460,461,467,475,477,494,499,517,534,535,550,562,569,571,573,592,608,626,629,651,656,663,698,705,706,719,727,734,746,757,760,762,769,770,772,773,787,791,804,819,835,836,840,850,852,863,874,883,920,936,939,948,964,974,977,979,999,1011,1014 +0426_00034 14,15,20,26,35,45,60,64,72,73,89,144,153,161,170,173,179,191,193,220,222,240,253,257,260,285,303,307,311,323,326,327,330,333,336,346,347,361,368,369,384,390,392,399,415,428,430,435,460,461,467,482,486,494,499,505,507,517,547,555,557,562,570,571,573,576,579,585,592,608,613,620,626,628,648,651,656,660,663,686,698,706,708,712,719,734,757,760,762,770,772,785,787,791,797,804,816,836,840,845,850,852,861,883,896,936,948,964,974,977,988,989,994,999,1014,1018,1022 +0426_00035 14,15,20,26,35,60,64,73,89,92,120,122,144,145,153,170,222,224,240,257,260,261,265,285,307,311,326,327,330,333,344,346,347,352,361,363,368,369,373,378,430,435,436,442,445,456,460,461,475,499,517,534,550,562,569,571,573,592,601,626,629,651,656,660,663,698,705,706,719,746,757,762,769,772,787,791,804,819,835,836,840,850,852,874,920,936,948,964,974,977,979,999,1011,1014 +0426_00036 12,14,15,20,26,35,39,45,60,64,72,73,82,89,94,126,144,153,161,170,173,179,191,193,208,220,222,252,253,257,260,285,303,307,311,323,326,327,330,333,336,346,347,361,368,369,384,390,392,399,415,428,430,435,460,461,467,472,480,482,486,494,499,505,507,508,517,539,544,547,555,557,562,570,571,573,576,579,585,592,608,613,620,626,628,640,646,648,651,656,660,663,686,698,706,708,712,719,727,734,757,760,762,770,772,785,787,791,797,804,816,836,840,845,850,852,861,883,896,936,948,951,964,974,977,988,989,994,999,1014,1018,1022 +0426_00037 14,15,20,26,35,45,60,64,72,73,89,144,153,161,170,173,179,191,193,220,222,240,253,257,260,285,303,307,311,323,326,327,330,333,336,346,347,361,368,369,384,390,392,399,415,428,430,435,460,461,467,482,486,494,499,505,507,517,547,555,557,562,570,571,573,576,579,585,592,608,613,620,626,628,648,651,656,660,663,686,698,706,708,712,719,734,741,757,760,762,770,772,785,787,791,797,804,816,836,840,845,850,852,853,861,883,896,936,948,964,974,977,988,989,994,999,1014,1018,1022 +0426_00038 14,15,20,26,35,60,64,73,89,92,120,122,144,145,153,170,222,224,240,257,260,261,265,285,307,311,326,327,330,333,344,346,347,352,361,363,368,369,373,378,430,435,436,442,445,456,460,461,475,499,517,534,550,562,569,571,573,592,601,626,629,651,656,660,663,698,705,706,719,746,757,762,769,772,787,791,804,819,835,836,840,850,852,874,920,936,948,964,974,977,979,999,1011,1014 +0426_00039 8,14,15,20,26,27,35,56,60,68,73,80,89,94,134,153,156,161,169,170,174,179,193,207,215,220,222,238,240,250,252,253,260,268,274,282,285,289,303,311,326,327,330,346,347,363,369,377,384,385,390,401,410,425,435,443,461,467,473,479,482,494,495,499,502,508,517,562,572,576,604,608,626,635,636,651,656,660,674,677,678,686,691,695,712,719,727,736,746,747,755,760,762,770,772,787,791,797,804,819,841,843,852,866,872,883,908,916,936,948,956,968,974,980,989,995,1009,1010,1014,1018,1022 +0426_00040 4,5,14,15,20,26,35,45,60,64,72,73,89,144,153,158,161,170,173,179,191,193,220,222,240,242,253,257,260,285,303,307,311,323,326,327,330,333,336,346,347,350,361,368,369,372,384,390,399,415,428,430,435,460,461,467,482,486,494,499,506,507,517,547,555,557,562,570,571,573,576,579,585,592,608,620,626,628,648,651,656,660,663,686,698,706,708,711,712,719,734,757,760,762,770,772,782,785,787,791,797,804,813,816,836,840,845,850,852,861,883,887,896,936,948,964,973,974,977,988,989,993,994,999,1014,1018,1022 +0426_00041 14,15,20,26,35,45,60,64,72,73,89,144,153,161,170,173,179,191,193,220,222,240,253,257,260,285,303,307,311,323,326,327,330,333,346,347,361,368,369,384,390,415,428,430,435,460,461,467,482,494,499,507,517,557,562,570,571,573,576,579,585,592,608,620,626,628,648,651,656,660,663,686,698,706,708,712,719,734,757,760,762,770,772,787,791,797,804,836,840,845,850,852,861,883,896,936,948,964,974,977,988,989,999,1014,1018,1022 +0426_00042 12,14,15,20,26,35,39,45,60,64,72,73,82,89,94,126,144,153,161,170,173,179,191,193,208,220,222,252,253,257,260,285,303,307,311,323,326,327,330,333,346,347,361,368,369,384,390,399,415,428,430,435,460,461,467,472,480,482,494,499,507,508,517,539,544,555,557,562,570,571,573,576,579,585,592,608,620,626,628,640,646,648,651,656,660,663,686,698,706,708,712,719,727,734,757,760,762,770,772,785,787,791,797,804,836,840,845,850,852,861,883,896,936,948,951,964,974,977,988,989,999,1014,1018,1022 +0426_00043 14,15,20,26,35,45,60,64,72,73,82,89,106,144,153,161,170,179,191,193,220,222,253,257,260,285,303,307,311,326,327,330,333,336,346,347,361,368,369,384,392,399,415,430,435,460,461,482,486,499,505,507,517,547,555,557,562,570,571,573,579,585,592,613,620,626,628,648,651,656,660,663,683,686,698,706,708,712,719,734,757,762,772,785,787,791,797,804,816,836,840,845,850,852,861,896,936,948,964,974,977,988,994,999,1014,1018,1022 +0426_00044 4,5,8,14,15,20,26,30,35,58,60,64,89,115,120,133,142,153,158,170,173,194,222,224,231,257,260,261,285,311,323,326,327,330,346,347,361,363,368,369,371,384,390,430,435,442,456,460,461,467,494,499,517,530,534,535,537,550,569,571,573,582,608,619,626,629,656,663,667,698,705,706,711,712,713,719,734,737,739,743,746,754,756,757,762,769,770,772,773,782,787,791,813,819,835,836,850,852,874,879,883,887,920,936,948,964,968,974,993,1011,1014 +0426_00045 14,15,20,26,30,35,58,60,64,73,89,115,120,122,153,170,222,224,231,240,257,260,261,285,311,326,327,330,346,347,361,363,368,369,371,384,430,435,442,456,460,461,499,517,530,534,537,550,562,569,571,573,582,601,619,626,629,651,656,660,663,698,705,706,713,719,737,739,743,746,754,756,757,762,769,772,787,791,804,819,835,836,850,852,874,879,920,936,948,964,968,974,1011,1014 +0426_00046 14,15,20,26,35,45,60,64,72,73,89,106,144,153,161,170,179,191,193,220,222,240,253,257,260,285,303,307,311,326,327,330,333,346,347,361,368,369,384,415,430,435,460,461,482,499,507,517,557,562,570,571,573,579,585,592,620,626,628,648,651,656,660,663,683,686,698,706,708,712,719,757,762,772,787,791,797,804,836,840,845,850,852,861,896,936,948,964,974,977,988,999,1014,1018,1022 +0426_00047 14,15,20,26,35,45,60,64,73,89,92,144,145,153,161,170,173,179,191,193,220,222,240,257,260,265,285,303,307,311,323,326,327,330,333,344,346,347,352,361,368,369,373,378,384,390,428,430,435,436,445,460,461,467,475,482,494,499,507,517,562,571,573,576,592,608,626,628,648,651,656,660,663,686,698,706,712,719,734,757,760,762,770,772,787,791,797,804,836,840,850,852,883,896,936,948,964,974,977,979,989,999,1014,1018,1022 +0426_00048 14,15,20,26,35,45,60,64,73,89,92,144,145,153,161,170,173,179,191,193,220,222,240,257,260,265,285,303,307,311,323,326,327,330,333,344,346,347,352,361,368,369,373,378,384,390,428,430,435,436,445,460,461,467,475,482,494,499,507,517,562,571,573,576,592,608,626,628,648,651,656,660,663,686,698,706,712,719,734,757,760,762,770,772,787,791,797,804,836,840,850,852,883,896,936,948,964,974,977,979,989,999,1014,1018,1022 +0426_00049 15,19,59,62,64,110,134,153,215,229,245,248,254,301,305,307,321,340,396,418,442,452,461,508,529,562,567,643,656,715,723,748,765,785,834,850,884,948,968,985,987,994,999,1022 +0426_00050 14,15,20,23,26,35,60,64,89,92,144,145,153,222,224,257,261,265,285,307,326,333,344,352,361,368,373,378,418,430,436,445,450,460,475,499,517,550,569,571,573,592,626,656,663,698,706,721,757,762,763,769,772,791,819,835,836,840,850,852,920,936,948,964,974,977,979,994,998,999,1011,1014 +0426_00051 14,15,20,26,35,45,60,64,72,73,89,144,153,170,179,191,193,214,222,253,257,285,307,311,326,327,330,333,346,347,361,368,369,384,415,430,435,460,461,482,499,507,517,557,562,570,571,573,579,585,592,595,620,626,628,648,654,656,660,663,698,706,708,719,757,762,769,772,786,787,791,836,840,845,850,852,861,896,920,936,948,964,974,977,988,999,1014 +0426_00052 14,15,20,26,35,45,60,64,73,89,92,106,144,145,153,161,170,179,191,193,220,222,240,257,260,265,285,303,307,311,326,327,330,333,344,346,347,352,361,368,369,373,378,384,430,435,436,445,460,461,475,482,499,507,517,562,571,573,592,626,628,648,651,656,660,663,683,686,698,706,712,719,757,762,772,787,791,797,804,836,840,850,852,896,936,948,964,974,977,979,999,1014,1018,1022 +0426_00053 14,15,20,26,35,45,60,64,73,89,92,106,144,145,153,161,170,179,191,193,220,222,240,257,260,265,285,303,307,311,326,327,330,333,344,346,347,352,361,368,369,373,378,384,430,435,436,445,460,461,475,482,499,507,517,562,571,573,592,626,628,648,651,656,660,663,683,686,698,706,712,719,757,762,772,787,791,797,804,836,840,850,852,896,936,948,964,974,977,979,999,1014,1018,1022 +0426_00054 15,19,26,48,62,64,84,89,111,133,134,146,153,169,175,180,215,217,222,245,281,315,319,321,330,390,404,442,443,448,460,461,508,511,527,549,555,565,566,567,573,607,636,639,656,662,667,715,726,748,749,763,765,767,772,785,823,843,848,850,884,921,937,943,948,951,960,968,985,994,1022 diff --git a/processed_data/0426/0426_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0426/0426_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..2003c79e3 --- /dev/null +++ b/processed_data/0426/0426_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,55 @@ +id bits.on +0426_00001 15,20,21,26,39,66,73,89,94,97,134,141,147,148,161,187,193,209,213,226,227,298,304,347,353,369,371,381,430,476,490,508,515,550,551,570,588,595,598,599,626,640,675,712,717,719,727,735,737,762,768,800,819,825,850,855,898,936,968,1015 +0426_00002 1,4,10,29,64,85,89,93,120,134,153,160,170,200,216,220,239,289,300,304,311,312,319,326,347,351,442,461,493,515,533,549,551,557,562,602,626,689,705,719,743,744,778,811,825,850,888,921,931,936,948,968,974 +0426_00003 15,20,21,26,39,73,89,94,97,134,141,147,148,161,174,187,193,213,226,227,298,304,347,353,369,371,381,430,476,490,508,515,550,551,570,589,598,599,626,640,675,712,717,719,727,735,737,762,768,800,819,825,850,855,898,936,968,987,1010 +0426_00004 2,7,20,26,60,71,72,85,89,94,134,139,140,141,153,154,170,197,243,245,261,279,292,304,311,312,326,351,393,402,427,442,444,448,452,461,463,473,498,508,550,551,562,608,620,626,640,673,676,689,693,712,714,718,719,733,741,743,763,773,821,825,837,844,850,855,888,931,933,936,943,944,947,968,974,991,992,1001 +0426_00005 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 +0426_00006 15,16,17,21,30,58,89,92,93,134,153,177,195,200,220,226,245,247,260,269,278,279,298,300,321,330,335,337,347,351,353,361,369,381,419,423,438,442,461,471,476,493,500,508,511,515,523,529,533,550,555,557,562,588,591,626,635,640,648,651,661,676,683,691,700,719,748,750,759,785,798,808,811,827,872,918,927,935,936,947,948,968,970,974,994,996,1006,1015 +0426_00007 15,23,26,85,89,93,128,134,153,195,200,216,220,226,241,245,260,269,300,311,316,320,326,335,347,351,353,361,369,379,381,438,442,461,476,486,493,500,508,515,527,533,550,557,562,602,626,640,661,683,686,687,689,697,719,743,748,753,793,797,798,811,827,835,918,922,936,968,970,974,1007 +0426_00008 9,15,23,30,85,89,93,128,134,153,159,200,216,220,223,226,241,243,245,260,300,311,316,320,326,335,347,351,353,359,361,369,381,438,442,446,461,469,476,486,493,508,513,515,533,550,554,557,562,570,573,602,626,640,661,683,686,687,689,719,736,743,748,772,793,827,836,899,936,968,970,974,978,1017 +0426_00009 15,16,17,21,30,58,89,92,93,134,153,177,200,219,220,245,247,260,278,279,298,300,321,330,335,337,347,350,351,353,395,419,423,438,442,461,471,493,499,500,508,511,515,523,529,533,550,555,557,562,620,626,635,640,648,651,661,676,683,691,700,719,733,748,750,759,780,785,798,808,827,872,918,927,935,936,947,948,968,974,994,996,1006,1015 +0426_00010 2,7,15,20,26,60,71,72,77,85,89,93,94,118,119,134,135,139,141,153,161,170,197,207,243,245,261,277,288,304,308,311,312,323,326,351,356,383,386,390,391,402,410,418,427,442,444,448,452,461,463,473,498,508,529,534,538,546,550,551,562,563,574,576,606,608,620,626,633,637,640,676,689,693,701,712,714,719,727,733,741,743,757,763,773,785,804,817,822,825,837,843,850,855,931,933,936,942,943,947,951,957,968,974,980,982,985,992,996,1001 +0426_00011 2,7,15,20,26,28,31,39,72,77,79,85,89,93,134,141,153,170,197,212,245,261,266,288,301,304,308,311,312,326,348,351,402,410,411,418,423,427,442,452,460,461,462,467,473,475,505,508,541,550,551,557,562,581,603,620,626,633,637,640,645,676,689,706,711,712,714,719,727,733,741,743,745,763,772,806,809,825,850,855,872,933,936,947,951,963,968,973,974,982,985,1020 +0426_00012 15,16,17,21,30,85,89,92,93,134,153,200,216,219,220,245,278,300,311,326,330,335,347,350,351,353,395,419,438,442,461,493,499,500,508,515,523,529,533,550,557,562,602,620,626,640,648,661,676,683,689,719,733,743,748,750,759,780,798,827,872,918,935,936,947,968,974,996,1006 +0426_00013 15,20,21,26,73,89,94,97,134,141,147,148,161,213,226,227,278,298,304,347,353,369,371,381,430,476,490,508,515,550,551,570,598,599,607,626,640,667,675,712,717,719,727,735,737,762,768,800,819,822,825,850,855,898,936,968 +0426_00014 4,5,15,20,26,35,39,60,64,71,74,78,80,81,85,89,93,120,144,153,160,177,182,200,216,222,224,260,261,266,267,277,278,279,285,298,300,307,311,312,314,321,326,330,334,345,347,351,361,400,430,434,442,461,471,480,493,499,507,517,531,545,550,552,555,556,557,562,569,573,585,590,591,593,594,602,605,619,626,635,651,656,663,681,689,698,700,718,719,743,757,762,772,773,819,822,834,850,876,915,926,936,948,963,964,974,977,979,994,999,1015,1023 +0426_00015 14,15,20,26,35,60,64,72,73,82,89,120,122,144,153,170,222,224,253,257,260,261,285,307,311,326,327,330,333,336,346,347,361,363,368,369,392,399,415,430,435,442,456,460,461,486,499,505,507,517,534,547,550,555,557,562,569,570,571,573,579,585,592,601,613,620,626,629,651,656,660,663,698,705,706,708,719,734,746,757,762,769,772,785,787,791,804,816,819,835,836,840,845,850,852,861,874,920,936,948,964,974,977,988,994,999,1011,1014 +0426_00016 15,19,62,64,89,105,134,153,155,169,215,245,281,319,321,332,390,413,433,442,448,461,508,509,516,567,571,573,626,656,715,748,765,772,785,805,850,861,866,884,936,937,943,948,985,994,1022 +0426_00017 15,20,26,35,36,57,60,64,67,74,85,89,93,141,144,153,160,193,200,216,222,227,260,261,285,299,300,307,311,326,334,347,351,352,361,382,388,400,413,418,430,440,442,443,445,450,461,467,481,492,493,499,500,517,550,557,562,585,590,597,602,605,619,621,623,626,654,663,676,677,689,698,703,711,719,732,743,744,747,750,757,762,769,772,773,783,788,791,808,818,834,837,850,852,853,867,873,915,920,936,948,951,964,965,974,977,999,1003,1009,1011 +0426_00018 5,7,15,20,26,35,39,60,64,71,74,78,80,81,85,89,93,97,120,144,153,160,200,208,222,224,260,261,266,267,277,278,285,299,300,307,311,312,314,326,330,334,337,345,347,351,361,400,430,434,442,445,461,467,480,493,495,499,507,517,531,545,550,552,556,557,562,569,573,575,585,590,591,597,602,605,619,626,654,656,663,681,685,689,698,711,718,719,743,747,757,762,765,772,773,782,809,819,822,834,850,876,915,926,936,948,951,954,963,964,974,977,999,1003,1023 +0426_00019 15,19,39,62,64,89,134,146,153,166,169,215,245,281,319,321,332,390,442,448,461,502,508,537,559,567,571,573,597,626,645,656,715,748,765,772,785,850,884,936,937,943,948,985,994,1012,1022 +0426_00020 16,20,26,71,72,73,89,94,128,134,139,141,153,180,197,207,243,245,250,253,256,261,270,304,311,326,327,330,350,353,369,381,396,438,444,452,461,464,480,498,508,511,526,550,551,562,579,586,592,620,626,628,639,640,647,676,681,692,693,712,714,719,727,733,741,742,752,760,763,791,825,837,838,848,850,855,871,902,936,947,955,968,974,992,994 +0426_00021 4,5,15,20,26,35,39,60,64,71,74,78,80,81,85,89,93,120,144,153,160,182,200,216,222,224,260,261,266,267,277,278,285,300,307,311,312,314,326,330,334,345,347,351,361,400,430,434,442,461,480,493,499,507,517,531,545,550,552,556,557,562,569,573,585,590,591,602,605,619,626,656,663,681,689,698,718,719,743,757,762,772,773,819,822,834,850,876,915,926,936,948,951,963,964,974,977,999,1023 +0426_00022 15,20,26,28,39,44,64,65,74,78,80,85,89,93,94,134,144,153,160,172,175,200,201,216,218,222,223,224,260,261,278,299,300,302,307,311,312,318,326,334,341,347,348,351,361,375,400,418,422,430,434,442,445,449,461,467,474,493,499,517,526,550,557,562,572,575,585,590,597,602,605,619,621,623,626,654,656,663,684,689,698,703,711,719,738,743,747,752,755,757,762,763,767,772,773,781,783,799,824,834,850,866,872,915,926,936,938,948,951,963,964,968,974,977,999,1003 +0426_00023 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 +0426_00024 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 +0426_00025 5,15,20,26,35,39,47,51,60,64,74,78,80,81,85,89,93,120,144,153,160,200,205,216,222,224,260,261,266,277,278,285,296,297,299,300,307,311,312,314,326,334,347,350,351,361,367,375,400,413,418,421,430,434,442,445,461,467,473,493,499,501,517,531,550,557,562,569,585,590,597,602,605,614,619,621,626,654,656,663,670,684,689,698,711,719,743,747,752,757,762,772,773,819,822,824,834,850,876,915,926,936,938,948,951,961,963,964,974,977,999,1003 +0426_00026 7,15,20,26,35,39,47,60,64,74,78,80,81,82,85,89,93,97,120,124,144,153,160,168,177,193,200,205,208,222,224,246,259,260,261,273,278,279,285,299,300,307,311,312,314,315,318,321,326,334,337,347,351,361,367,378,400,430,434,442,445,461,467,471,482,493,495,499,517,531,532,550,555,557,562,569,575,585,590,593,596,597,602,605,619,626,635,651,654,656,663,684,685,696,698,700,711,719,743,747,752,757,762,763,765,769,772,773,782,788,809,819,824,834,837,845,850,915,926,936,938,948,958,961,963,964,972,974,977,979,994,999,1001,1003,1015,1023 +0426_00027 5,15,20,26,35,39,60,64,71,78,80,81,85,89,93,120,144,153,196,200,216,222,224,260,261,266,267,277,278,285,299,300,307,311,314,326,330,345,347,351,361,370,373,412,418,430,434,442,445,461,467,473,480,493,499,507,517,531,545,550,552,556,557,562,566,573,590,591,597,602,619,621,626,654,656,663,681,689,698,711,718,719,743,747,757,762,772,794,819,820,822,835,838,850,876,936,948,954,964,974,977,999,1003,1010,1023 +0426_00028 15,20,26,35,39,47,60,64,74,78,80,81,85,89,93,97,120,124,144,153,160,177,193,200,205,208,216,222,224,246,260,261,278,279,285,298,299,300,307,311,312,314,315,321,326,328,334,347,351,361,367,400,402,418,430,434,442,445,454,461,463,467,471,482,493,499,517,531,532,550,555,557,562,569,575,585,590,593,594,596,597,602,605,619,621,626,635,651,654,656,663,684,685,689,696,698,700,711,719,743,747,752,757,762,763,765,772,773,780,782,809,819,824,834,837,850,915,926,936,938,948,961,963,964,971,972,974,977,994,999,1003,1015,1023 +0426_00029 15,16,17,26,93,98,134,245,326,335,350,353,379,438,459,461,499,500,508,515,529,550,620,626,640,661,676,683,733,748,750,759,780,797,798,827,835,918,922,935,936,947,968,1006,1007 +0426_00030 5,7,15,20,26,35,39,60,64,71,78,80,81,85,89,97,120,144,153,196,200,208,222,224,260,261,266,267,277,278,285,299,300,307,311,314,326,330,337,345,347,351,361,370,373,412,430,434,442,445,461,467,473,480,493,495,499,507,517,531,545,550,552,556,557,566,573,575,591,597,602,619,626,654,656,663,681,685,698,711,718,719,743,747,757,762,765,772,782,794,809,819,820,822,835,838,850,876,936,948,954,964,974,977,999,1003,1010,1023 +0426_00031 4,5,8,14,15,20,26,35,45,60,64,72,73,89,142,144,153,158,161,170,173,179,191,193,194,220,222,240,246,253,257,260,284,285,303,307,311,323,326,327,330,333,336,346,347,361,368,369,384,390,392,399,415,428,430,435,460,461,467,482,486,494,499,507,517,547,555,557,562,570,571,573,576,579,585,592,608,613,620,626,628,645,648,651,656,660,663,667,686,698,706,708,711,712,719,734,757,760,762,770,772,782,785,787,791,797,804,813,816,836,840,845,850,852,861,883,887,896,914,936,948,964,974,977,988,989,993,994,999,1001,1014,1017,1018,1019,1022 +0426_00032 5,7,15,20,26,35,39,60,64,71,78,80,81,85,88,89,97,120,144,153,200,208,222,224,260,261,266,267,277,278,285,299,300,307,311,314,326,330,337,345,347,351,361,362,367,373,430,434,442,445,461,467,480,488,493,495,499,507,517,531,545,550,552,556,557,561,573,575,591,597,602,619,626,650,654,656,663,676,681,685,698,711,718,719,743,747,757,762,765,767,772,782,798,809,819,822,850,876,936,944,948,954,964,974,977,999,1003,1023 +0426_00033 5,15,20,26,35,39,60,64,71,78,80,81,85,87,89,120,140,144,153,196,200,222,224,247,260,261,266,267,277,278,285,295,299,307,311,314,317,326,330,337,345,347,351,361,370,373,412,423,430,434,442,445,457,461,467,471,473,480,493,499,507,517,531,545,550,552,556,557,562,566,573,591,597,602,619,626,654,656,663,681,691,698,718,719,743,747,753,757,762,772,789,794,819,820,822,835,838,850,876,936,948,954,964,974,977,999,1005,1010,1023 +0426_00034 15,20,26,35,39,47,60,64,74,78,80,81,85,89,93,120,124,144,153,160,177,193,200,205,216,222,224,246,260,261,278,279,285,298,299,300,307,311,312,314,315,321,326,334,347,351,361,367,400,418,430,434,442,445,461,467,471,482,493,499,517,531,532,550,555,557,562,569,585,590,593,594,596,597,602,605,619,621,626,635,651,654,656,663,684,689,696,698,700,711,719,743,747,752,757,762,763,772,773,819,824,834,837,850,915,926,936,938,948,961,963,964,972,974,977,979,994,999,1003,1015,1023 +0426_00035 4,5,15,20,26,35,39,60,64,71,78,80,81,85,89,93,120,144,153,182,196,200,216,222,224,260,261,266,267,277,278,285,300,307,311,314,326,330,345,347,351,361,370,373,412,430,434,442,461,473,480,493,499,507,517,531,545,550,552,556,557,562,566,573,590,591,602,619,626,656,663,681,689,698,718,719,743,757,762,772,794,819,820,822,835,838,850,876,936,948,964,974,977,999,1010,1023 +0426_00036 12,15,20,26,35,39,47,60,64,71,78,80,83,85,89,93,94,126,144,153,160,177,179,193,200,205,208,216,222,224,254,257,260,271,279,285,298,299,300,307,309,311,314,315,321,326,334,345,347,351,352,361,367,397,400,418,423,430,442,445,457,461,467,471,480,482,493,499,508,517,532,539,540,544,555,557,562,573,585,590,593,594,597,602,605,621,626,635,640,646,651,654,656,663,679,684,689,698,700,711,719,727,739,742,743,747,752,757,762,772,773,776,824,837,850,852,854,871,909,936,938,948,961,964,974,977,979,994,999,1003,1014,1015 +0426_00037 4,15,20,26,35,39,47,60,64,74,78,80,81,85,89,93,120,124,133,144,153,160,177,193,200,205,216,222,224,246,260,261,278,279,285,294,299,300,307,311,312,314,315,321,326,334,347,351,361,367,382,400,418,430,434,442,445,461,467,471,482,493,499,517,531,532,538,550,555,557,562,567,569,585,590,593,596,597,602,605,615,619,621,626,635,651,654,656,663,684,689,696,698,700,711,719,743,747,752,757,762,763,772,773,775,779,819,824,834,837,850,915,926,936,938,948,961,963,964,972,974,977,994,999,1003,1015,1023 +0426_00038 4,5,15,20,26,35,39,60,64,71,78,80,81,85,88,89,93,120,144,153,182,200,216,222,224,260,261,266,267,277,278,285,300,307,311,314,326,330,345,347,351,361,362,367,373,430,434,442,461,480,488,493,499,507,517,531,545,550,552,556,557,561,562,573,590,591,602,619,626,650,656,663,676,681,689,698,718,719,743,757,762,767,772,798,819,822,850,876,936,944,948,964,974,977,999,1023 +0426_00039 7,15,20,21,26,27,35,37,47,60,80,83,85,89,93,94,134,138,153,161,193,200,204,205,216,222,224,246,247,250,260,268,274,279,285,297,299,300,311,315,326,347,351,367,384,385,397,401,410,418,430,432,442,445,461,463,467,473,480,482,493,497,499,508,519,532,557,562,590,597,602,604,621,626,629,631,641,656,677,681,682,684,689,696,699,700,711,719,727,736,743,747,755,762,772,779,780,783,812,819,824,845,865,875,878,884,899,906,911,916,936,938,948,961,968,972,974,984,1003,1023 +0426_00040 15,20,26,35,39,40,47,60,64,74,78,80,81,85,89,93,97,120,124,144,153,160,177,180,193,200,205,216,222,224,238,246,260,261,278,279,285,299,300,307,311,312,314,315,326,328,334,347,351,355,361,367,400,413,418,430,434,442,445,461,467,471,482,493,499,517,531,532,550,555,557,562,569,585,590,593,596,597,602,605,619,621,626,651,654,656,663,684,689,696,698,700,711,719,743,747,752,757,762,763,772,773,780,782,819,824,834,837,850,858,870,915,926,936,938,948,961,963,964,971,972,974,977,994,999,1003,1004,1015,1023 +0426_00041 15,20,26,35,39,47,60,64,74,78,80,81,85,89,93,120,124,144,153,160,193,200,205,216,222,224,246,260,261,278,285,299,300,307,311,312,314,315,326,334,347,351,361,367,400,418,430,434,442,445,461,467,482,493,499,517,531,532,550,557,562,569,585,590,596,597,602,605,619,621,626,654,656,663,684,689,696,698,711,719,743,747,752,757,762,763,772,773,819,824,834,837,850,915,926,936,938,948,951,961,963,964,972,974,977,999,1003,1023 +0426_00042 12,15,20,26,35,39,47,60,64,74,78,80,81,85,89,93,94,120,124,126,144,153,160,177,193,200,205,208,216,222,224,246,257,260,261,278,279,285,299,300,307,311,312,314,315,326,334,347,351,361,367,397,400,418,430,434,442,445,461,467,480,482,493,499,508,517,531,532,539,544,550,555,557,562,569,585,590,596,597,602,605,619,621,626,640,646,654,656,663,679,684,689,696,698,711,719,727,743,747,752,757,762,763,772,773,819,824,834,837,850,854,915,926,936,938,948,951,961,963,964,972,974,977,999,1003,1023 +0426_00043 14,15,20,26,35,45,60,64,72,73,82,89,106,144,153,161,170,179,191,193,220,222,253,257,260,285,303,307,311,326,327,330,333,336,346,347,361,368,369,384,392,399,415,430,435,460,461,482,486,499,505,507,517,547,555,557,562,570,571,573,579,585,592,613,620,626,628,648,651,656,660,663,683,686,698,706,708,712,719,734,757,762,772,785,787,791,797,804,816,836,840,845,850,852,861,896,936,948,964,974,977,988,994,999,1014,1018,1022 +0426_00044 5,7,15,20,26,35,39,58,60,62,64,71,78,80,81,85,89,97,115,120,126,153,200,208,222,224,260,261,266,267,285,299,300,311,314,326,330,331,337,345,347,351,361,384,442,445,461,467,478,480,493,495,499,507,517,530,537,545,552,556,557,573,575,591,597,602,621,626,654,656,662,663,681,685,698,711,713,718,719,740,743,747,754,756,757,762,765,772,782,809,813,819,822,835,850,876,936,948,954,964,974,982,1003,1023 +0426_00045 4,5,15,20,26,35,39,58,60,62,64,71,78,80,81,85,89,93,115,120,126,153,182,200,216,222,224,260,261,266,267,285,300,311,314,326,330,331,345,347,351,361,384,442,461,478,480,493,499,507,517,530,537,545,552,556,557,562,573,590,591,602,621,626,656,662,663,681,689,698,713,718,719,740,743,754,756,757,762,772,813,819,822,835,850,876,936,948,964,974,982,1023 +0426_00046 15,20,26,35,39,47,60,64,74,78,80,81,85,89,93,120,124,144,153,160,193,200,205,216,222,224,246,260,261,278,285,300,307,311,312,314,315,326,334,347,351,361,367,400,430,434,442,461,482,484,493,499,517,531,532,538,550,557,562,569,585,590,596,602,605,619,626,656,663,684,689,696,698,719,743,747,757,762,763,772,773,819,824,834,837,850,915,926,936,938,948,951,963,964,972,974,977,999,1023 +0426_00047 15,20,26,35,39,47,60,64,78,80,81,85,89,93,120,124,144,153,193,196,200,205,216,222,224,246,260,278,285,299,300,307,311,314,315,326,347,351,361,367,370,373,412,418,430,434,442,445,461,467,473,482,493,499,517,531,532,550,557,562,566,590,596,597,602,619,621,626,654,656,663,684,689,696,698,711,719,743,747,752,757,762,763,772,794,819,820,824,835,837,838,850,936,938,948,961,964,972,974,977,999,1003,1010,1023 +0426_00048 15,20,26,35,39,47,60,64,78,80,81,85,88,89,93,120,124,144,153,193,200,205,216,222,224,246,260,278,285,299,300,307,311,314,315,326,347,351,361,362,367,373,418,430,434,442,445,461,467,482,488,493,499,517,531,532,550,557,561,562,590,596,597,602,619,621,626,650,654,656,663,676,684,689,696,698,711,719,743,747,752,757,762,763,767,772,798,819,824,837,850,936,938,944,948,961,964,972,974,977,999,1003,1023 +0426_00049 15,19,59,62,64,110,134,153,215,229,245,248,254,301,305,307,321,340,396,418,442,452,461,508,529,562,567,643,656,715,723,748,765,785,834,850,884,948,968,985,987,994,999,1022 +0426_00050 5,15,20,26,35,39,52,60,64,78,80,81,89,120,144,153,196,222,224,261,266,277,278,285,296,297,307,311,314,350,361,367,370,373,375,412,413,430,434,473,499,501,517,531,550,552,556,557,566,573,591,614,619,626,656,663,698,757,762,772,794,819,820,822,835,838,850,876,902,936,948,964,977,999,1010,1023 +0426_00051 5,15,20,26,35,39,60,64,74,78,80,81,85,89,93,120,124,144,153,160,193,200,213,222,224,246,261,278,285,300,307,311,312,314,326,334,347,351,361,400,419,430,434,442,461,482,493,499,502,517,531,550,552,556,557,562,569,585,590,596,602,605,619,626,651,656,663,689,696,698,719,743,747,752,757,762,763,772,773,819,834,837,850,915,926,936,948,951,963,964,974,977,999 +0426_00052 15,20,26,35,39,47,60,64,78,80,81,85,89,93,120,124,144,153,193,196,200,205,216,222,224,246,260,278,285,300,307,311,314,315,326,347,351,361,367,370,373,412,430,434,442,461,473,482,484,493,499,517,531,532,538,550,557,562,566,590,596,602,619,626,656,663,684,689,696,698,719,743,747,757,762,763,772,794,819,820,824,835,837,838,850,936,938,948,964,972,974,977,999,1010,1023 +0426_00053 15,20,26,35,39,47,60,64,78,80,81,85,88,89,93,120,124,144,153,193,200,205,216,222,224,246,260,278,285,300,307,311,314,315,326,347,351,361,362,367,373,430,434,442,461,482,484,488,493,499,517,531,532,538,550,557,561,562,590,596,602,619,626,650,656,663,676,684,689,696,698,719,743,747,757,762,763,767,772,798,819,824,837,850,936,938,944,948,964,972,974,977,999,1023 +0426_00054 15,19,26,33,54,62,64,75,89,94,134,153,169,180,201,208,211,215,217,222,245,281,291,293,315,319,321,390,404,437,442,448,458,461,503,508,527,555,565,566,567,573,617,623,631,639,656,662,715,717,723,748,765,767,772,785,823,836,843,848,850,884,903,921,943,948,951,968,985,994,1014,1022 diff --git a/processed_data/0426/0426_fingerprints_maccs_canonical_success.tsv b/processed_data/0426/0426_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..bf38fb165 --- /dev/null +++ b/processed_data/0426/0426_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,55 @@ +id bits.on +0426_00001 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0426_00002 53,54,57,72,82,89,90,91,93,98,99,109,113,123,126,127,131,132,137,138,139,140,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 +0426_00003 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0426_00004 50,53,54,57,62,66,72,76,82,89,90,91,98,99,109,112,113,120,127,131,132,136,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +0426_00005 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0426_00006 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 +0426_00007 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 +0426_00008 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 +0426_00009 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 +0426_00010 26,50,53,54,57,62,66,72,76,82,83,89,90,91,96,98,99,104,105,109,112,113,120,125,127,131,132,136,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +0426_00011 26,50,53,54,57,62,66,72,76,82,83,89,90,91,96,98,99,104,105,109,112,113,120,123,127,129,131,132,136,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +0426_00012 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 +0426_00013 54,66,72,89,90,99,104,112,113,123,125,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0426_00014 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00015 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00016 26,50,54,57,72,76,83,89,90,91,96,99,104,105,114,115,118,123,127,128,131,132,137,139,140,143,146,147,150,152,154,155,157,159,160,163,164,165 +0426_00017 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00018 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00019 26,50,54,57,72,76,83,89,90,91,96,99,104,105,114,115,118,123,127,128,131,132,137,139,140,143,146,147,150,152,154,155,157,159,160,163,164,165 +0426_00020 50,53,54,57,62,66,72,76,82,89,90,91,98,99,104,109,112,113,123,125,127,131,132,136,137,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +0426_00021 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00022 26,50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00023 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 +0426_00024 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 +0426_00025 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00026 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00027 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00028 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00029 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0426_00030 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00031 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00032 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00033 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00034 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00035 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00036 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0426_00037 50,53,54,57,66,72,74,76,82,83,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00038 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00039 26,50,53,54,57,66,72,74,76,82,89,90,91,98,99,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0426_00040 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00041 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00042 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0426_00043 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00044 34,50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00045 34,50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00046 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00047 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00048 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00049 26,50,57,76,83,96,99,105,114,115,118,123,127,128,137,143,147,152,154,155,157,159,160,163,164,165 +0426_00050 50,66,74,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,155,157,159,160,163,164,165 +0426_00051 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00052 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00053 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00054 26,50,57,66,76,83,96,99,105,112,114,115,118,120,123,127,128,129,136,137,140,143,145,146,147,149,152,154,155,157,159,160,163,164,165 diff --git a/processed_data/0426/0426_fingerprints_maccs_isomeric_success.tsv b/processed_data/0426/0426_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..bf38fb165 --- /dev/null +++ b/processed_data/0426/0426_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,55 @@ +id bits.on +0426_00001 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0426_00002 53,54,57,72,82,89,90,91,93,98,99,109,113,123,126,127,131,132,137,138,139,140,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 +0426_00003 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0426_00004 50,53,54,57,62,66,72,76,82,89,90,91,98,99,109,112,113,120,127,131,132,136,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +0426_00005 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0426_00006 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 +0426_00007 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 +0426_00008 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 +0426_00009 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 +0426_00010 26,50,53,54,57,62,66,72,76,82,83,89,90,91,96,98,99,104,105,109,112,113,120,125,127,131,132,136,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +0426_00011 26,50,53,54,57,62,66,72,76,82,83,89,90,91,96,98,99,104,105,109,112,113,120,123,127,129,131,132,136,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +0426_00012 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 +0426_00013 54,66,72,89,90,99,104,112,113,123,125,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0426_00014 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00015 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00016 26,50,54,57,72,76,83,89,90,91,96,99,104,105,114,115,118,123,127,128,131,132,137,139,140,143,146,147,150,152,154,155,157,159,160,163,164,165 +0426_00017 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00018 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00019 26,50,54,57,72,76,83,89,90,91,96,99,104,105,114,115,118,123,127,128,131,132,137,139,140,143,146,147,150,152,154,155,157,159,160,163,164,165 +0426_00020 50,53,54,57,62,66,72,76,82,89,90,91,98,99,104,109,112,113,123,125,127,131,132,136,137,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 +0426_00021 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00022 26,50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00023 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 +0426_00024 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 +0426_00025 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00026 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00027 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00028 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00029 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0426_00030 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00031 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00032 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00033 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00034 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00035 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00036 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0426_00037 50,53,54,57,66,72,74,76,82,83,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00038 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00039 26,50,53,54,57,66,72,74,76,82,89,90,91,98,99,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0426_00040 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00041 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00042 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 +0426_00043 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00044 34,50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00045 34,50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00046 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00047 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00048 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00049 26,50,57,76,83,96,99,105,114,115,118,123,127,128,137,143,147,152,154,155,157,159,160,163,164,165 +0426_00050 50,66,74,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,155,157,159,160,163,164,165 +0426_00051 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00052 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00053 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 +0426_00054 26,50,57,66,76,83,96,99,105,112,114,115,118,120,123,127,128,129,136,137,140,143,145,146,147,149,152,154,155,157,159,160,163,164,165 diff --git a/processed_data/0426/0426_fingerprints_pubchem_canonical_success.tsv b/processed_data/0426/0426_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..291add0c2 --- /dev/null +++ b/processed_data/0426/0426_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,55 @@ +id bits.on +0426_00001 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +0426_00002 10,11,12,13,19,20,21,22,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,621,627,631,633,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0426_00003 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 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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 +0426_00007 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10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00054 10,11,12,13,19,20,21,144,147,150,151,179,180,183,186,190,193,284,285,287,333,334,335,336,342,345,353,375,381,406,417,421,431,435,441,442,444,447,453,477,491,499,525,536,554,557,565,574,580,583,595,615,620,638,641,642,661,665,667,672,673,679,680,681,685,687,689,690,691,693,694,697,698,699,700,701,705,709,710,711,712,713,777,798,819 diff --git a/processed_data/0426/0426_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0426/0426_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..291add0c2 --- /dev/null +++ b/processed_data/0426/0426_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,55 @@ +id 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10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00016 10,11,12,19,20,21,144,150,179,183,284,285,287,309,333,334,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,525,536,554,557,565,568,572,574,580,582,583,595,615,618,620,638,640,641,642,643,661,664,665,667,668,672,679,680,681,682,685,687,689,690,691,693,697,699,701,702,705 +0426_00017 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00018 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00019 10,11,12,19,20,21,144,150,179,183,284,285,287,309,333,334,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,525,536,554,557,565,568,572,574,580,582,583,595,615,618,620,638,640,641,642,643,661,664,665,667,668,672,679,680,681,682,685,687,689,690,691,693,697,699,701,702,705 +0426_00020 10,11,12,13,19,20,21,22,179,180,182,183,186,187,193,200,256,258,284,285,287,309,333,334,336,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,433,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,589,591,596,600,604,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,668,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,778 +0426_00021 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00022 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,183,186,187,189,193,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,574,583,600,611,615,618,620,638,640,641,642,661,662,663,664,668,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00023 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 +0426_00024 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0426_00025 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00026 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,210,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00027 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00028 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,210,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00029 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0426_00030 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00031 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,210,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00032 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00033 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00034 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00035 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00036 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,564,568,572,582,583,589,600,611,615,618,638,640,641,643,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00037 10,11,12,13,14,19,20,21,22,23,144,145,147,151,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00038 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00039 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,196,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,463,491,525,536,538,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 +0426_00040 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00041 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00042 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,564,568,572,582,583,589,600,611,615,618,638,640,641,643,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00043 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00044 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00045 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00046 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00047 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00048 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00049 10,11,12,19,20,144,150,179,183,284,285,287,333,334,342,345,353,375,381,406,417,421,431,435,441,442,444,447,453,477,491,499,517,525,536,554,557,565,574,583,595,600,615,620,638,641,642,661,665,667,672,679,681 +0426_00050 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,431,435,442,447,491,525,557,572,583,600,618,638,641,661,679,680,681,682,689,690,697,698,699,700,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00051 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00052 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00053 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 +0426_00054 10,11,12,13,19,20,21,144,147,150,151,179,180,183,186,190,193,284,285,287,333,334,335,336,342,345,353,375,381,406,417,421,431,435,441,442,444,447,453,477,491,499,525,536,554,557,565,574,580,583,595,615,620,638,641,642,661,665,667,672,673,679,680,681,685,687,689,690,691,693,694,697,698,699,700,701,705,709,710,711,712,713,777,798,819 diff --git a/processed_data/draft_23062/draft_23062_gradient.tsv b/processed_data/0426/0426_gradient.tsv similarity index 100% rename from processed_data/draft_23062/draft_23062_gradient.tsv rename to processed_data/0426/0426_gradient.tsv diff --git a/processed_data/0426/0426_info.tsv b/processed_data/0426/0426_info.tsv new file mode 100644 index 000000000..1d8c80f13 --- /dev/null +++ b/processed_data/0426/0426_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0426 10.1039/c6ra10883k Submitted by Fangyuan Sun Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo ROASMI_23 diff --git a/processed_data/draft_23062/draft_23062_metadata.tsv b/processed_data/0426/0426_metadata.tsv similarity index 90% rename from processed_data/draft_23062/draft_23062_metadata.tsv rename to processed_data/0426/0426_metadata.tsv index d68269722..8e466df24 100644 --- a/processed_data/draft_23062/draft_23062_metadata.tsv +++ b/processed_data/0426/0426_metadata.tsv @@ -1,2 +1,2 @@ id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D -draft_23062 Phenomenex Kinetex XB-C18 L1 100 2.1 1.7 35 0.3 0.735 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95 5 0 0 10 90 0 0 +0426 Phenomenex Kinetex XB-C18 L1 100 2.1 1.7 35 0.3 0.735 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95 5 0 0 10 90 0 0 diff --git a/processed_data/draft_23062/draft_23062_report_canonical.pdf b/processed_data/0426/0426_report_canonical.pdf similarity index 100% rename from processed_data/draft_23062/draft_23062_report_canonical.pdf rename to processed_data/0426/0426_report_canonical.pdf diff --git a/processed_data/draft_23062/draft_23062_report_isomeric.pdf b/processed_data/0426/0426_report_isomeric.pdf similarity index 100% rename from processed_data/draft_23062/draft_23062_report_isomeric.pdf rename to processed_data/0426/0426_report_isomeric.pdf diff --git a/processed_data/0426/0426_rtdata_canonical_success.tsv b/processed_data/0426/0426_rtdata_canonical_success.tsv new file mode 100644 index 000000000..a9269f26e --- /dev/null +++ b/processed_data/0426/0426_rtdata_canonical_success.tsv @@ -0,0 +1,55 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0426_00001 C16H18O9 3.11 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) CWVRJTMFETXNAD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0426_00002 C17H24O9 3.9 COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3 QJVXKWHHAMZTBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0426_00003 C16H18O9 3.92 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) CWVRJTMFETXNAD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0426_00004 C27H32O16 4.17 C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2 IAVUBSCVWHLRGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) C-glycosyl compounds (CHEMONTID:0002204) +0426_00005 C10H10O4 5.97 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) +0426_00006 C27H30O16 5.99 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) +0426_00007 C21H20O12 6.12 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2 BBFYUPYFXSSMNV-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) +0426_00008 C21H20O11 6.28 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 PEFNSGRTCBGNAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0426_00009 C27H30O15 6.6 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 InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 RTATXGUCZHCSNG-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) +0426_00010 C48H52O26 6.67 C1=CC(=CC=C1C=CC(=O)C2=C(C3=C(C(C2=O)(C4C(C(C(C(O4)CO)O)O)O)O)OC(C3C5=C(C(=C(C=CC6=CC=C(C=C6)O)O)C(=O)C(C5=O)(C7C(C(C(C(O7)CO)O)O)O)O)O)C(C(C(CO)O)O)O)O)O InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h1-12,22-24,27,30-32,35-40,45-46,49-54,56-66,70-71H,13-15H2 NOXZTJVQKYBYAV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) NA (NA) NA (NA) +0426_00011 C27H30O15 6.76 C1C(C(C(C2(O1)CC3=C(O2)C(C(=O)C(=C3O)C(=O)C=CC4=CC=C(C=C4)O)(C5C(C(C(C(O5)CO)O)O)O)O)O)O)O InChI=1S/C27H30O15/c28-8-15-19(34)20(35)21(36)25(41-15)27(39)22(37)16(13(30)6-3-10-1-4-11(29)5-2-10)17(32)12-7-26(42-24(12)27)23(38)18(33)14(31)9-40-26/h1-6,14-15,18-21,23,25,28-29,31-36,38-39H,7-9H2 NBZIPKJEUVMIGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) NA (NA) NA (NA) +0426_00012 C21H20O11 6.86 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2 JPUKWEQWGBDDQB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0426_00013 C25H24O12 6.92 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34) KRZBCHWVBQOTNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0426_00014 C48H82O19 7.09 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)36(58)33(55)27(66-43)20-62-41-37(59)34(56)31(53)25(18-49)64-41)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)35(57)32(54)26(19-50)65-42/h10,22-43,49-61H,9,11-20H2,1-8H3 YPUHYSBFIMWSEC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00015 C48H82O19 7.28 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)35(57)32(54)26(19-50)65-43)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)36(58)33(55)27(66-42)20-62-41-37(59)34(56)31(53)25(18-49)64-41/h10,22-43,49-61H,9,11-20H2,1-8H3 SXNNDEIXKBANEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00016 C12H16O4 7.49 CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1 InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3 DQNGMIQSXNGHOA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isobenzofurans (CHEMONTID:0003408) NA (NA) NA (NA) NA (NA) +0426_00017 C48H82O19 7.5 CC1CC(C2C1(C3CC(C4C(C(CCC4(C3CC2O)C)O)(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C(C)(CCC=C(C)C)OC7C(C(C(C(O7)CO)O)O)O InChI=1S/C48H82O19/c1-20(2)10-9-12-47(7,67-43-39(61)36(58)33(55)28(18-50)64-43)24-14-21(3)48(8)23-16-26(41-45(4,5)30(53)11-13-46(41,6)22(23)15-25(52)31(24)48)62-44-40(37(59)34(56)29(19-51)65-44)66-42-38(60)35(57)32(54)27(17-49)63-42/h10,21-44,49-61H,9,11-19H2,1-8H3 KVHFYBWKXJPMMM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00018 C47H80O18 7.68 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3 LLPWNQMSUYAGQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00019 C12H16O4 7.9 CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1 InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3 DQNGMIQSXNGHOA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isobenzofurans (CHEMONTID:0003408) NA (NA) NA (NA) NA (NA) +0426_00020 C30H30O14 7.95 C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C(CC(=O)O)C4=CC=C(C=C4)O)O)O)O InChI=1S/C30H30O14/c31-12-19-23(37)25(39)26(40)29(44-19)30(43)27(41)21(17(11-20(35)36)14-4-8-16(33)9-5-14)24(38)22(28(30)42)18(34)10-3-13-1-6-15(32)7-2-13/h1-10,17,19,23,25-26,29,31-34,37-40,43H,11-12H2,(H,35,36) UCXUCVMTWJPTSS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Diarylheptanoids (CHEMONTID:0002650) Linear diarylheptanoids (CHEMONTID:0002651) Curcuminoids (CHEMONTID:0000356) NA (NA) +0426_00021 C42H72O14 8.07 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3 YURJSTAIMNSZAE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00022 C48H80O19 8.82 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(C(C=C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H80O19/c1-21(2)10-9-13-47(7,67-42-39(61)36(58)33(55)25(19-50)63-42)22-11-15-46(6)31(22)23(52)16-28-45(5)14-12-30(44(3,4)27(45)17-29(53)48(28,46)8)65-43-40(37(59)34(56)26(20-51)64-43)66-41-38(60)35(57)32(54)24(18-49)62-41/h10,17,22-26,28-43,49-61H,9,11-16,18-20H2,1-8H3 BJTRHGSEMPBIPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00023 C15H10O6 8.91 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) +0426_00024 C15H10O7 8.93 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) +0426_00025 C48H82O19 9.5 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)63-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(44(3,4)40(45)24(53)17-47(28,46)7)65-43-39(36(59)33(56)27(20-51)64-43)66-41-37(60)34(57)31(54)25(18-49)62-41/h10,22-43,49-61H,9,11-20H2,1-8H3 UOJAEODBOCLNBU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00026 C64H108O31 9.85 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)OC1C(C(C(CO1)O)O)O)O)O)O)O)C InChI=1S/C64H108O31/c1-25(2)10-9-14-64(8,95-57-49(82)44(77)42(75)33(90-57)24-86-56-50(83)51(43(76)32(21-67)87-56)92-54-47(80)38(71)28(69)22-84-54)26-11-16-63(7)37(26)27(68)18-35-61(5)15-13-36(60(3,4)34(61)12-17-62(35,63)6)91-58-52(45(78)40(73)30(19-65)88-58)94-59-53(46(79)41(74)31(20-66)89-59)93-55-48(81)39(72)29(70)23-85-55/h10,26-59,65-83H,9,11-24H2,1-8H3 MYCOIXOUZMKBTK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00027 C42H72O14 10.09 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3 UZIOUZHBUYLDHW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00028 C59H100O27 10.17 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)O)O)O)C InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)40(68)31(83-53)23-79-51-46(74)42(70)39(67)30(82-51)22-78-50-45(73)36(64)27(63)21-77-50)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(44(72)38(66)29(20-61)81-54)85-52-47(75)41(69)37(65)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3 IWDYQBDCEDNTDP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00029 C15H10O6 10.34 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H IYRMWMYZSQPJKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0426_00030 C41H70O13 10.49 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)O)C InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3 FNIRVWPHRMMRQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00031 C59H100O27 10.5 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)O)O)O)O)C InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-46(75)42(71)39(68)31(82-53)23-78-51-47(76)48(40(69)30(21-62)79-51)84-50-44(73)36(65)27(64)22-77-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-54-49(43(72)38(67)29(20-61)81-54)85-52-45(74)41(70)37(66)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3 QUNSGRLNZDSQJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00032 C41H70O13 10.82 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)O)C InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3 FNIRVWPHRMMRQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00033 C42H72O13 10.89 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)O)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3 AGBCLJAHARWNLA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00034 C54H92O23 10.89 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3 GZYPWOGIYAIIPV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00035 C36H62O9 11.05 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3 RAQNTCRNSXYLAH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00036 C57H94O26 11.14 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62) NTYAVUNEPXGZQJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00037 C53H90O22 11.25 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(O8)CO)O)O)O)O)O)C InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3 JDCPEKQWFDWQLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00038 C36H62O9 11.32 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3 RAQNTCRNSXYLAH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00039 C48H76O19 11.35 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60) NFZYDZXHKFHPGA-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) +0426_00040 C53H90O22 11.6 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3 NODILNFGTFIURN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00041 C48H82O18 12.4 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3 RLDVZILFNVRJTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00042 C51H84O21 12.67 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-42(65)38(61)35(58)26(20-52)67-45)24-11-16-50(7)34(24)25(54)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)70-46-43(40(63)36(59)27(21-53)68-46)71-44-41(64)39(62)37(60)28(69-44)22-66-33(57)19-32(55)56/h10,24-31,34-46,52-54,58-65H,9,11-22H2,1-8H3,(H,55,56) OSXWNRAKZUNVDR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00043 C48H82O18 13.16 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)36(56)33(53)26(20-50)63-43)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)37(57)34(54)27(64-42)21-61-41-38(58)35(55)32(52)25(19-49)62-41/h10,23-43,49-60H,9,11-21H2,1-8H3 RRDUCLRMPBYJEE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00044 C41H68O12 14.02 CC(=CCCC(=C)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)C InChI=1S/C41H68O12/c1-20(2)10-9-11-21(3)22-12-15-40(7)29(22)23(43)16-27-39(6)14-13-28(45)38(4,5)35(39)25(17-41(27,40)8)51-37-34(32(48)31(47)26(18-42)52-37)53-36-33(49)30(46)24(44)19-50-36/h10,22-37,42-49H,3,9,11-19H2,1-2,4-8H3 HXAJCOUXPGZOSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00045 C36H60O8 14.9 CC(=CCCC(=C)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10,21-32,37-42H,3,9,11-18H2,1-2,4-8H3 AVXFIVJSCUOFNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00046 C42H72O13 15.38 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3 SWIROVJVGRGSPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00047 C42H72O13 16.17 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3 RWXIFXNRCLMQCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00048 C42H72O13 16.31 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3 RWXIFXNRCLMQCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00049 C12H14O2 16.38 CCCC=C1C2=C(C=CCC2)C(=O)O1 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3 IQVQXVFMNOFTMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isobenzofurans (CHEMONTID:0003408) NA (NA) NA (NA) NA (NA) +0426_00050 C30H52O4 16.59 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3 SHCBCKBYTHZQGZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00051 C36H62O8 17.34 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/h10,21-31,37-42H,9,11-19H2,1-8H3 FVIZARNDLVOMSU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00052 C36H62O8 17.44 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3 CKUVNOCSBYYHIS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00053 C36H62O8 17.54 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3 CKUVNOCSBYYHIS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00054 C24H28O4 18.22 CCCC=C1C2=C(C3C(CC2)C4CCC35C(=C4)C(=O)OC5=CCCC)C(=O)O1 InChI=1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3 UBBRXVRQZJSDAK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) diff --git a/processed_data/0426/0426_rtdata_isomeric_success.tsv b/processed_data/0426/0426_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..6afbd1955 --- /dev/null +++ b/processed_data/0426/0426_rtdata_isomeric_success.tsv @@ -0,0 +1,55 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0426_00001 C16H18O9 3.11 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 CWVRJTMFETXNAD-NXLLHMKUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0426_00002 C17H24O9 3.9 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 QJVXKWHHAMZTBY-GCPOEHJPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) +0426_00003 C16H18O9 3.92 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 CWVRJTMFETXNAD-JUHZACGLSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0426_00004 C27H32O16 4.17 C1=CC(=CC=C1/C=C/C(=C\2/C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3+,14-11+/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s1 IAVUBSCVWHLRGE-UXEKTNMQSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) C-glycosyl compounds (CHEMONTID:0002204) +0426_00005 C10H10O4 5.97 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ KSEBMYQBYZTDHS-HWKANZROSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0426_00006 C27H30O16 5.99 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 IKGXIBQEEMLURG-NVPNHPEKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0426_00007 C21H20O12 6.12 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 BBFYUPYFXSSMNV-HMGRVEAOSA-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) +0426_00008 C21H20O11 6.28 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 PEFNSGRTCBGNAN-QNDFHXLGSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0426_00009 C27H30O15 6.6 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 RTATXGUCZHCSNG-QHWHWDPRSA-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) +0426_00010 C48H52O26 6.67 C1=CC(=CC=C1/C=C/C(=O)C2=C(C3=C(C(C2=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]([C@H]3C5=C(/C(=C(\C=C\C6=CC=C(C=C6)O)/O)/C(=O)C(C5=O)([C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h1-12,22-24,27,30-32,35-40,45-46,49-54,56-66,70-71H,13-15H2/b11-5+,12-6+,25-20-/t22-,23-,24-,27+,30-,31-,32-,35+,36+,37+,38-,39-,40+,45-,46-,47?,48?/m1/s1 NOXZTJVQKYBYAV-PYRQGBHDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Diterpene glycosides (CHEMONTID:0001755) NA (NA) +0426_00011 C27H30O15 6.76 C1[C@H]([C@H]([C@@H]([C@]2(O1)CC3=C(O2)[C@](C(=O)C(=C3O)C(=O)/C=C/C4=CC=C(C=C4)O)([C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O InChI=1S/C27H30O15/c28-8-15-19(34)20(35)21(36)25(41-15)27(39)22(37)16(13(30)6-3-10-1-4-11(29)5-2-10)17(32)12-7-26(42-24(12)27)23(38)18(33)14(31)9-40-26/h1-6,14-15,18-21,23,25,28-29,31-36,38-39H,7-9H2/b6-3+/t14-,15-,18-,19-,20+,21-,23+,25-,26+,27-/m1/s1 NBZIPKJEUVMIGV-OGTJPSRISA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) NA (NA) NA (NA) +0426_00012 C21H20O11 6.86 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 JPUKWEQWGBDDQB-QSOFNFLRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0426_00013 C25H24O12 6.92 C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1 KRZBCHWVBQOTNZ-RDJMKVHDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0426_00014 C48H82O19 7.09 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)36(58)33(55)27(66-43)20-62-41-37(59)34(56)31(53)25(18-49)64-41)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)35(57)32(54)26(19-50)65-42/h10,22-43,49-61H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41+,42+,43-,45+,46+,47+,48-/m0/s1 YPUHYSBFIMWSEC-OEHDJSDTSA-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) +0426_00015 C48H82O19 7.28 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)35(57)32(54)26(19-50)65-43)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)36(58)33(55)27(66-42)20-62-41-37(59)34(56)31(53)25(18-49)64-41/h10,22-43,49-61H,9,11-20H2,1-8H3 SXNNDEIXKBANEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00016 C12H16O4 7.49 CCC/C=C\1/C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1 InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11+/m0/s1 DQNGMIQSXNGHOA-JXQVETIVSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isobenzofurans (CHEMONTID:0003408) NA (NA) NA (NA) NA (NA) +0426_00017 C48H82O19 7.5 CC1C[C@@H](C2[C@]1(C3C[C@H](C4[C@@](C3C[C@@H]2O)(CCC(C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)[C@](C)(CCC=C(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O InChI=1S/C48H82O19/c1-20(2)10-9-12-47(7,67-43-39(61)36(58)33(55)28(18-50)64-43)24-14-21(3)48(8)23-16-26(41-45(4,5)30(53)11-13-46(41,6)22(23)15-25(52)31(24)48)62-44-40(37(59)34(56)29(19-51)65-44)66-42-38(60)35(57)32(54)27(17-49)63-42/h10,21-44,49-61H,9,11-19H2,1-8H3/t21?,22?,23?,24-,25-,26+,27+,28+,29+,30?,31?,32+,33+,34+,35-,36-,37-,38+,39+,40+,41?,42-,43-,44+,46+,47-,48+/m0/s1 KVHFYBWKXJPMMM-MGBLTDNXSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00018 C47H80O18 7.68 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,44+,45+,46+,47-/m0/s1 LLPWNQMSUYAGQI-OOSPGMBYSA-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) +0426_00019 C12H16O4 7.9 CCC/C=C\1/C2=C([C@@H]([C@@H](CC2)O)O)C(=O)O1 InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11-/m1/s1 DQNGMIQSXNGHOA-OBEBJBLMSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isobenzofurans (CHEMONTID:0003408) NA (NA) NA (NA) NA (NA) +0426_00020 C30H30O14 7.95 C1=CC(=CC=C1/C=C/C(=C\2/C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C(CC(=O)O)C4=CC=C(C=C4)O)O)/O)O InChI=1S/C30H30O14/c31-12-19-23(37)25(39)26(40)29(44-19)30(43)27(41)21(17(11-20(35)36)14-4-8-16(33)9-5-14)24(38)22(28(30)42)18(34)10-3-13-1-6-15(32)7-2-13/h1-10,17,19,23,25-26,29,31-34,37-40,43H,11-12H2,(H,35,36)/b10-3+,22-18+ UCXUCVMTWJPTSS-BSUGEMKNSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Diarylheptanoids (CHEMONTID:0002650) Linear diarylheptanoids (CHEMONTID:0002651) Curcuminoids (CHEMONTID:0000356) NA (NA) +0426_00021 C42H72O14 8.07 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1 YURJSTAIMNSZAE-HHNZYBFYSA-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) +0426_00022 C48H80O19 8.82 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2([C@H](C=C4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C InChI=1S/C48H80O19/c1-21(2)10-9-13-47(7,67-42-39(61)36(58)33(55)25(19-50)63-42)22-11-15-46(6)31(22)23(52)16-28-45(5)14-12-30(44(3,4)27(45)17-29(53)48(28,46)8)65-43-40(37(59)34(56)26(20-51)64-43)66-41-38(60)35(57)32(54)24(18-49)62-41/h10,17,22-26,28-43,49-61H,9,11-16,18-20H2,1-8H3/t22-,23+,24+,25+,26+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47-,48-/m0/s1 BJTRHGSEMPBIPZ-XZNKTVAQSA-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) +0426_00023 C15H10O6 8.91 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) +0426_00024 C15H10O7 8.93 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) +0426_00025 C48H82O19 9.5 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)63-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(44(3,4)40(45)24(53)17-47(28,46)7)65-43-39(36(59)33(56)27(20-51)64-43)66-41-37(60)34(57)31(54)25(18-49)62-41/h10,22-43,49-61H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,45+,46+,47+,48-/m0/s1 UOJAEODBOCLNBU-GYMUUCMZSA-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) +0426_00026 C64H108O31 9.85 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)C InChI=1S/C64H108O31/c1-25(2)10-9-14-64(8,95-57-49(82)44(77)42(75)33(90-57)24-86-56-50(83)51(43(76)32(21-67)87-56)92-54-47(80)38(71)28(69)22-84-54)26-11-16-63(7)37(26)27(68)18-35-61(5)15-13-36(60(3,4)34(61)12-17-62(35,63)6)91-58-52(45(78)40(73)30(19-65)88-58)94-59-53(46(79)41(74)31(20-66)89-59)93-55-48(81)39(72)29(70)23-85-55/h10,26-59,65-83H,9,11-24H2,1-8H3/t26-,27+,28+,29+,30+,31+,32+,33+,34-,35+,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48+,49+,50+,51-,52+,53+,54-,55-,56+,57-,58-,59-,61-,62+,63+,64-/m0/s1 MYCOIXOUZMKBTK-FPCJEFPRSA-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) +0426_00027 C42H72O14 10.09 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1 UZIOUZHBUYLDHW-XUBRWZAZSA-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) +0426_00028 C59H100O27 10.17 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O)O)O)C InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)40(68)31(83-53)23-79-51-46(74)42(70)39(67)30(82-51)22-78-50-45(73)36(64)27(63)21-77-50)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(44(72)38(66)29(20-61)81-54)85-52-47(75)41(69)37(65)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30+,31+,32-,33+,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50-,51+,52-,53-,54-,56-,57+,58+,59-/m0/s1 IWDYQBDCEDNTDP-BHPIZNGBSA-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) +0426_00029 C15H10O6 10.34 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H IYRMWMYZSQPJKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0426_00030 C41H70O13 10.49 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O)C InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36+,38+,39+,40+,41-/m0/s1 FNIRVWPHRMMRQI-PGOMJGFXSA-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) +0426_00031 C59H100O27 10.5 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)O)O)O)O)C InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-46(75)42(71)39(68)31(82-53)23-78-51-47(76)48(40(69)30(21-62)79-51)84-50-44(73)36(65)27(64)22-77-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-54-49(43(72)38(67)29(20-61)81-54)85-52-45(74)41(70)37(66)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3 QUNSGRLNZDSQJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00032 C41H70O13 10.82 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O)C InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36+,38+,39+,40+,41+/m0/s1 FNIRVWPHRMMRQI-RFMRREALSA-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) +0426_00033 C42H72O13 10.89 C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36+,37+,39+,40+,41+,42-/m0/s1 AGBCLJAHARWNLA-GGBIZLPOSA-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) +0426_00034 C54H92O23 10.89 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 GZYPWOGIYAIIPV-JBDTYSNRSA-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) +0426_00035 C36H62O9 11.05 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35+,36-/m0/s1 RAQNTCRNSXYLAH-RFCGZQMISA-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) +0426_00036 C57H94O26 11.14 CC(=CCC[C@@](C)(C1CC[C@@]2([C@@H]1[C@@H](CC3[C@]2(CCC4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62)/t25?,26-,27-,28-,29-,30-,31?,32?,33+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,49-,50+,51+,52+,54+,55-,56-,57+/m1/s1 NTYAVUNEPXGZQJ-KFASRMKASA-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) +0426_00037 C53H90O22 11.25 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)C InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-/m0/s1 JDCPEKQWFDWQLI-LUQKBWBOSA-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) +0426_00038 C36H62O9 11.32 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35+,36+/m0/s1 RAQNTCRNSXYLAH-PQYWRUIPSA-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) +0426_00039 C48H76O19 11.35 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1 NFZYDZXHKFHPGA-QQHDHSITSA-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) +0426_00040 C53H90O22 11.6 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O)C InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1 NODILNFGTFIURN-GZPRDHCNSA-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) +0426_00041 C48H82O18 12.4 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1 RLDVZILFNVRJTL-IWFVLDDISA-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) +0426_00042 C51H84O21 12.67 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-42(65)38(61)35(58)26(20-52)67-45)24-11-16-50(7)34(24)25(54)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)70-46-43(40(63)36(59)27(21-53)68-46)71-44-41(64)39(62)37(60)28(69-44)22-66-33(57)19-32(55)56/h10,24-31,34-46,52-54,58-65H,9,11-22H2,1-8H3,(H,55,56)/t24-,25+,26+,27+,28+,29-,30+,31-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44-,45-,46-,48-,49+,50+,51-/m0/s1 OSXWNRAKZUNVDR-QHEGXUBCSA-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) +0426_00043 C48H82O18 13.16 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)36(56)33(53)26(20-50)63-43)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)37(57)34(54)27(64-42)21-61-41-38(58)35(55)32(52)25(19-49)62-41/h10,23-43,49-60H,9,11-21H2,1-8H3 RRDUCLRMPBYJEE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00044 C41H68O12 14.02 CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)C InChI=1S/C41H68O12/c1-20(2)10-9-11-21(3)22-12-15-40(7)29(22)23(43)16-27-39(6)14-13-28(45)38(4,5)35(39)25(17-41(27,40)8)51-37-34(32(48)31(47)26(18-42)52-37)53-36-33(49)30(46)24(44)19-50-36/h10,22-37,42-49H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24-,25+,26-,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,39-,40-,41-/m1/s1 HXAJCOUXPGZOSR-AILNWJDNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00045 C36H60O8 14.9 CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)C InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10,21-32,37-42H,3,9,11-18H2,1-2,4-8H3/t21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31+,32-,34-,35-,36-/m1/s1 AVXFIVJSCUOFNT-QXPABTKOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00046 C42H72O13 15.38 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 SWIROVJVGRGSPO-JBVRGBGGSA-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) +0426_00047 C42H72O13 16.17 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 RWXIFXNRCLMQCD-JBVRGBGGSA-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) +0426_00048 C42H72O13 16.31 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42+/m0/s1 RWXIFXNRCLMQCD-CZIWJLDFSA-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) +0426_00049 C12H14O2 16.38 CCC/C=C\1/C2=C(C=CCC2)C(=O)O1 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8- IQVQXVFMNOFTMU-FLIBITNWSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isobenzofurans (CHEMONTID:0003408) NA (NA) NA (NA) NA (NA) +0426_00050 C30H52O4 16.59 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1 SHCBCKBYTHZQGZ-CJPZEJHVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) +0426_00051 C36H62O8 17.34 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 FVIZARNDLVOMSU-IRFFNABBSA-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) +0426_00052 C36H62O8 17.44 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 CKUVNOCSBYYHIS-IRFFNABBSA-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) +0426_00053 C36H62O8 17.54 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36+/m0/s1 CKUVNOCSBYYHIS-SUEBGMEDSA-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) +0426_00054 C24H28O4 18.22 CCC/C=C\1/C2=C([C@H]3[C@@H](CC2)[C@@H]4CC[C@@]3\5C(=C4)C(=O)O/C5=C\CCC)C(=O)O1 InChI=1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3/b18-7-,19-8?/t14-,15+,21-,24+/m1/s1 UBBRXVRQZJSDAK-OPCURMAOSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) diff --git a/processed_data/0426/0426_validation_qspr_outliers.tsv b/processed_data/0426/0426_validation_qspr_outliers.tsv new file mode 100644 index 000000000..14c30d7ae --- /dev/null +++ b/processed_data/0426/0426_validation_qspr_outliers.tsv @@ -0,0 +1,4 @@ +id error +0426_00021 2.4190262124679762 +0426_00044 2.311514805814289 +0426_00049 5.170954233000872 diff --git a/processed_data/draft_23062/draft_23062_descriptors_canonical_success.tsv b/processed_data/draft_23062/draft_23062_descriptors_canonical_success.tsv deleted file mode 100644 index af98fb676..000000000 --- a/processed_data/draft_23062/draft_23062_descriptors_canonical_success.tsv +++ /dev/null @@ -1,55 +0,0 @@ -id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 -draft_23062_00001 11.996177848552758 16.003482312115484 -0.4139150629337121 0.2914450889799132 4.358673876184518 9.334164794754528 0.375 -0.9679999999999997 354.30935226559666 1 5 2.2299999999999995 13 14 26 0 43 0 0 -1.4737000000000007 2.171791690000002 86.69760000000001 1 2 1 2 1 0 0 0 2 0 0 0 0.4652705113267257 128 1646 40 49.27555833307897 1.9710223333231587 22.974538545281675 22.974538545281675 0 5.700439718141093 164.75 0.8571428571428571 0.46153846153846156 0 0 0 0 5.5474065075944186 15.256409566734247 1.736739367870647 6.642373604634902 2.203014033315397 0 4.284495377644848 1.8282689282024467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 2 3 3 0 0 2 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21.301775147928993 8.79224376731302 5.489603024574669 0.375 1336.09 0.64 533 18.77565640300939 11.619716704747374 11.365329277926126 9.031387233783942 6.0997591387662675 5.03685350781182 3.226178660796727 1.740408713191797 12.941042160281443 7.347887169602035 5.859749012350622 3.9377987444630063 2.534281180389808 1.7077633299828658 0.8480512520494088 0.35337581547459024 5.910728187213208 6.883766016641 10.254617515409157 1.6593313051485121 1.9304764489045882 2.232020854477245 2.650283809765916 0.14433756729740646 0.9515603327808282 0.14433756729740646 1.0016984372994298 0.05590169943749474 0.12041770580311839 0.010206207261596576 0 0 0 0.11615390417644599 0.390331321867596 0 0 0 0.07216878364870322 0.14365330172047 0 0 2 7 1 0 5 1 0 1341.469190988967 1551.8618762860215 2140.905913605572 2113.6468099248846 1666.9612883572456 31.970221319868514 29.320919771325638 45.19450168233547 50.18209274322344 40.30106269500899 0.8707793765772418 -0.2823861194259619 -0.15597331003107864 0.09462565523656867 -0.1760160813290319 6 9 23.509726000000004 47.38027399999998 -draft_23062_00002 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0.005079131444237214 0 4 36.35779599999999 64.11820399999996 diff --git a/processed_data/draft_23062/draft_23062_fingerprints_ecfp6_canonical_success.tsv b/processed_data/draft_23062/draft_23062_fingerprints_ecfp6_canonical_success.tsv deleted file mode 100644 index 7268fc72d..000000000 --- a/processed_data/draft_23062/draft_23062_fingerprints_ecfp6_canonical_success.tsv +++ /dev/null @@ -1,55 +0,0 @@ -id bits.on -draft_23062_00001 15,20,21,26,27,73,89,94,120,134,141,147,148,213,226,304,313,347,353,369,371,381,430,476,490,508,515,538,543,547,550,551,570,598,599,600,626,640,675,712,717,719,727,735,737,762,768,777,819,822,825,836,850,855,856,888,910,924,936,940,968 -draft_23062_00002 1,4,10,73,89,120,134,153,160,170,220,239,289,304,311,312,319,326,327,330,346,347,369,435,461,473,495,515,549,551,562,597,626,660,705,719,722,724,743,744,778,787,791,810,825,850,888,921,931,936,948,968,974 -draft_23062_00003 15,20,21,26,27,73,89,94,120,134,141,147,148,213,226,304,313,347,353,369,371,381,430,476,490,508,515,538,543,547,550,551,570,598,599,600,626,640,675,712,717,719,727,735,737,762,768,777,819,822,825,836,850,855,856,888,910,924,936,940,968 -draft_23062_00004 20,26,56,71,72,73,89,94,128,134,139,141,153,180,197,217,241,243,245,253,261,304,311,326,327,330,369,374,396,444,448,452,461,487,498,508,550,551,562,587,592,617,620,626,639,640,676,681,693,712,714,719,733,741,742,763,773,783,791,821,823,825,837,848,850,855,921,936,943,947,955,968,974,992,994 -draft_23062_00005 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 -draft_23062_00006 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 -draft_23062_00007 15,26,73,89,93,128,134,153,170,195,220,226,245,260,269,299,311,316,326,327,330,335,346,347,353,361,369,379,381,435,438,442,461,473,476,486,500,508,515,527,550,562,597,626,628,640,660,661,683,687,697,701,719,724,748,753,787,791,793,797,798,811,827,835,882,918,922,936,968,970,974,1007 -draft_23062_00008 9,15,30,73,89,128,134,153,159,170,220,223,226,243,245,260,299,311,316,326,327,330,335,346,347,353,359,361,369,381,435,438,446,461,469,473,476,486,508,513,515,550,554,562,570,573,597,626,628,640,660,661,683,687,701,719,724,736,748,772,787,791,793,827,836,882,899,936,968,970,974,978,1017 -draft_23062_00009 15,16,17,21,35,89,110,118,134,153,170,195,210,215,219,220,245,260,311,320,330,335,336,347,350,353,369,392,395,399,419,435,438,461,473,486,499,500,508,512,515,529,547,550,555,562,579,620,626,640,648,660,661,676,683,719,724,727,733,734,748,750,753,759,780,785,787,791,798,816,827,863,872,918,935,936,947,948,968,974,994,996,1006 -draft_23062_00010 12,15,20,26,71,72,73,77,89,93,94,128,134,139,141,153,180,197,202,207,210,216,243,245,250,253,261,288,297,304,308,311,326,327,330,369,373,390,396,410,418,433,444,448,452,458,461,498,508,529,534,538,550,551,562,574,576,592,620,626,633,637,639,640,643,647,668,676,681,689,693,697,704,712,714,719,727,733,741,742,757,763,773,791,804,825,837,843,848,850,855,874,936,937,943,947,951,955,968,974,980,982,985,992,994,997,1001,1009,1011 -draft_23062_00011 5,15,19,20,26,52,72,73,77,79,80,89,93,128,134,141,153,180,197,210,212,245,253,261,269,288,304,311,326,327,330,349,369,410,412,418,442,452,458,460,461,462,508,541,550,551,562,592,603,620,626,633,637,640,643,676,681,706,707,711,712,714,719,727,733,741,745,763,791,823,825,828,836,840,848,850,855,868,872,883,919,936,947,951,955,963,968,973,974,982,985,994,1011 -draft_23062_00012 15,16,17,21,73,89,118,134,153,170,195,219,220,245,311,326,327,330,335,346,347,350,353,369,395,419,435,438,461,473,499,500,508,515,529,550,562,597,620,626,640,648,660,661,676,683,719,724,733,748,750,753,759,780,787,791,798,827,872,918,935,936,947,968,974,996,1006 -draft_23062_00013 15,20,21,26,73,89,94,120,134,141,147,148,213,226,259,304,313,347,353,369,371,381,430,476,508,515,538,543,547,550,551,570,598,599,626,640,675,712,717,719,727,735,737,762,768,819,825,850,855,888,912,936,940,968 -draft_23062_00014 14,15,20,26,35,60,64,72,73,89,120,122,144,153,170,222,224,240,253,257,260,261,285,307,311,326,327,330,333,336,346,347,361,363,368,369,392,399,415,430,435,442,456,460,461,486,499,505,517,534,547,550,555,557,562,569,570,571,573,579,585,592,601,613,620,626,629,651,656,660,663,698,705,706,708,719,734,746,757,762,769,772,785,787,791,804,816,819,835,836,840,845,850,852,861,874,920,936,948,964,974,977,988,994,999,1011,1014 -draft_23062_00015 14,15,20,26,35,60,64,72,73,82,89,120,122,144,153,170,222,224,253,257,260,261,285,307,311,326,327,330,333,336,346,347,361,363,368,369,392,399,415,430,435,442,456,460,461,486,499,505,507,517,534,547,550,555,557,562,569,570,571,573,579,585,592,601,613,620,626,629,651,656,660,663,698,705,706,708,719,734,746,757,762,769,772,785,787,791,804,816,819,835,836,840,845,850,852,861,874,920,936,948,964,974,977,988,994,999,1011,1014 -draft_23062_00016 15,19,26,35,62,64,89,123,134,153,182,215,219,245,281,319,321,360,390,417,442,448,461,508,567,573,604,626,656,671,715,748,751,752,764,765,772,785,836,850,884,936,943,948,985,994,1022 -draft_23062_00017 15,20,26,35,37,48,60,64,67,73,89,120,143,144,153,170,173,187,210,219,222,234,240,252,253,257,260,261,264,275,285,307,311,323,326,327,330,346,347,361,369,390,408,415,430,435,442,450,452,456,461,467,481,492,494,499,507,517,531,550,562,569,570,573,576,585,608,609,620,626,651,655,656,660,663,698,706,708,711,719,734,757,760,762,766,769,770,772,773,783,787,791,799,804,836,850,852,861,874,883,920,935,936,948,964,974,977,988,999,1009,1011,1016 -draft_23062_00018 4,5,8,14,15,20,26,35,60,64,72,73,89,120,133,142,144,153,158,170,173,194,222,224,253,257,260,261,285,307,311,323,326,327,330,333,346,347,361,363,368,369,390,415,430,435,442,456,460,461,467,494,499,507,517,534,535,550,557,562,569,570,571,573,579,585,592,608,620,626,629,656,660,663,667,698,705,706,708,711,712,719,734,746,757,762,769,770,772,773,782,787,791,813,819,835,836,840,845,850,852,861,874,883,887,920,936,948,964,974,977,988,993,999,1011,1014 -draft_23062_00019 15,19,26,35,62,64,89,123,134,153,182,215,219,245,281,319,321,360,390,417,442,448,461,508,567,573,604,626,656,671,715,748,751,752,764,765,772,785,836,850,884,936,943,948,985,994,1022 -draft_23062_00020 16,20,26,71,72,73,89,94,128,134,139,141,153,180,197,207,243,245,250,253,256,261,270,304,311,326,327,330,350,353,369,381,396,438,444,452,461,464,480,498,508,511,526,550,551,562,579,586,592,620,626,628,639,640,647,676,681,692,693,712,714,719,727,733,741,742,752,760,763,791,825,837,838,848,850,855,871,902,936,947,955,968,974,992,994 -draft_23062_00021 14,15,20,26,35,60,64,72,73,89,120,122,144,153,170,222,224,240,253,257,260,261,285,307,311,326,327,330,333,346,347,361,363,368,369,415,430,435,442,456,460,461,499,507,517,534,550,557,562,569,570,571,573,579,585,592,601,620,626,629,651,656,660,663,698,705,706,708,719,746,757,762,769,772,787,791,804,819,835,836,840,845,850,852,861,874,920,936,948,964,974,977,988,999,1011,1014 -draft_23062_00022 4,14,15,20,26,59,64,68,72,73,89,91,134,144,153,161,170,173,178,214,220,222,240,253,257,260,270,284,302,307,311,323,326,327,330,333,346,347,361,369,385,390,397,400,415,426,428,430,435,449,461,467,476,494,499,507,509,517,557,562,564,566,570,573,576,579,585,608,620,626,651,656,660,663,684,698,706,708,717,719,721,734,738,757,760,762,767,770,772,787,791,804,836,840,845,850,852,861,876,883,886,926,936,940,948,957,964,968,974,977,979,988,999,1011,1014,1022 -draft_23062_00023 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 -draft_23062_00024 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 -draft_23062_00025 14,15,20,23,26,29,35,60,64,72,73,89,144,153,161,170,173,220,222,224,240,253,257,260,261,285,288,303,307,311,323,326,327,330,333,346,347,361,368,369,390,415,418,428,430,435,450,460,461,467,494,499,507,516,517,554,557,562,569,570,571,573,576,579,585,592,608,620,626,651,656,660,663,698,706,708,719,721,734,757,760,762,770,772,775,787,791,804,819,835,836,840,845,850,852,861,883,936,948,964,974,977,988,989,994,998,999,1014,1022 -draft_23062_00026 4,5,8,14,15,20,26,35,45,60,64,72,89,133,142,144,153,158,161,170,173,179,191,193,194,220,222,246,253,257,260,284,285,303,307,311,323,326,327,330,333,336,346,347,361,368,369,384,390,392,399,415,428,430,435,460,461,467,482,486,494,499,507,517,547,555,557,562,570,571,573,579,585,592,608,613,620,626,628,645,648,656,660,663,667,686,690,698,706,708,711,712,719,734,757,762,770,772,782,785,787,791,797,813,816,836,840,845,850,852,861,883,887,896,914,936,948,964,974,977,988,989,993,994,999,1001,1014,1017,1018,1019,1022 -draft_23062_00027 14,15,20,26,35,60,64,73,89,92,120,144,145,153,170,173,222,224,240,257,260,261,265,285,307,311,323,326,327,330,333,344,346,347,352,361,363,368,369,373,378,390,430,435,436,442,445,456,460,461,467,475,494,499,517,534,535,550,562,569,571,573,576,592,608,626,629,651,656,660,663,698,705,706,719,734,746,757,760,762,769,770,772,773,787,791,804,819,835,836,840,850,852,874,883,920,936,948,964,974,977,979,999,1011,1014 -draft_23062_00028 4,5,14,15,20,26,35,45,60,64,72,73,89,144,153,158,161,170,173,179,191,193,220,222,240,242,253,257,260,285,303,307,311,323,326,327,330,333,336,346,347,350,361,368,369,372,384,390,392,399,415,428,430,435,460,461,467,482,486,494,499,505,506,507,517,547,555,557,562,570,571,573,576,579,585,592,608,620,626,628,648,651,656,660,663,686,698,706,708,711,712,719,734,757,760,762,770,772,782,785,787,791,797,804,813,816,836,840,845,850,852,861,883,887,896,931,936,948,964,973,974,977,988,989,993,994,999,1014,1018,1022 -draft_23062_00029 15,16,17,26,93,98,134,245,326,335,350,353,379,438,459,461,499,500,508,515,529,550,620,626,640,661,676,683,733,748,750,759,780,797,798,827,835,918,922,935,936,947,968,1006,1007 -draft_23062_00030 4,5,8,14,15,20,26,35,60,64,89,92,120,133,142,144,145,153,158,170,173,194,222,224,257,260,261,265,285,307,311,323,326,327,330,333,344,346,347,352,361,363,368,369,373,378,390,430,435,436,442,445,456,460,461,467,475,494,499,517,534,535,550,569,571,573,592,608,626,629,656,663,667,698,705,706,711,712,719,734,746,757,762,769,770,772,773,782,787,791,813,819,835,836,840,850,852,874,883,887,920,936,948,964,974,977,979,993,999,1011,1014 -draft_23062_00031 4,5,8,14,15,20,26,35,45,60,64,72,73,89,142,144,153,158,161,170,173,179,191,193,194,220,222,240,246,253,257,260,284,285,303,307,311,323,326,327,330,333,336,346,347,361,368,369,384,390,392,399,415,428,430,435,460,461,467,482,486,494,499,507,517,547,555,557,562,570,571,573,576,579,585,592,608,613,620,626,628,645,648,651,656,660,663,667,686,698,706,708,711,712,719,734,757,760,762,770,772,782,785,787,791,797,804,813,816,836,840,845,850,852,861,883,887,896,914,936,948,964,974,977,988,989,993,994,999,1001,1014,1017,1018,1019,1022 -draft_23062_00032 4,5,8,14,15,20,26,35,60,64,89,92,120,133,142,144,145,153,158,170,173,194,222,224,257,260,261,265,285,307,311,323,326,327,330,333,344,346,347,352,361,363,368,369,373,378,390,430,435,436,442,445,456,460,461,467,475,494,499,517,534,535,550,569,571,573,592,608,626,629,656,663,667,698,705,706,711,712,719,734,746,757,762,769,770,772,773,782,787,791,813,819,835,836,840,850,852,874,883,887,920,936,948,964,974,977,979,993,999,1011,1014 -draft_23062_00033 14,15,20,26,35,60,64,89,92,120,144,145,153,170,173,210,215,222,224,257,260,261,265,285,307,311,320,323,326,327,330,333,344,346,347,352,361,363,368,369,373,378,390,430,435,436,442,445,456,460,461,467,475,477,494,499,517,534,535,550,562,569,571,573,592,608,626,629,651,656,663,698,705,706,719,727,734,746,757,760,762,769,770,772,773,787,791,804,819,835,836,840,850,852,863,874,883,920,936,939,948,964,974,977,979,999,1011,1014 -draft_23062_00034 14,15,20,26,35,45,60,64,72,73,89,144,153,161,170,173,179,191,193,220,222,240,253,257,260,285,303,307,311,323,326,327,330,333,336,346,347,361,368,369,384,390,392,399,415,428,430,435,460,461,467,482,486,494,499,505,507,517,547,555,557,562,570,571,573,576,579,585,592,608,613,620,626,628,648,651,656,660,663,686,698,706,708,712,719,734,757,760,762,770,772,785,787,791,797,804,816,836,840,845,850,852,861,883,896,936,948,964,974,977,988,989,994,999,1014,1018,1022 -draft_23062_00035 14,15,20,26,35,60,64,73,89,92,120,122,144,145,153,170,222,224,240,257,260,261,265,285,307,311,326,327,330,333,344,346,347,352,361,363,368,369,373,378,430,435,436,442,445,456,460,461,475,499,517,534,550,562,569,571,573,592,601,626,629,651,656,660,663,698,705,706,719,746,757,762,769,772,787,791,804,819,835,836,840,850,852,874,920,936,948,964,974,977,979,999,1011,1014 -draft_23062_00036 12,14,15,20,26,35,39,45,60,64,72,73,82,89,94,126,144,153,161,170,173,179,191,193,208,220,222,252,253,257,260,285,303,307,311,323,326,327,330,333,336,346,347,361,368,369,384,390,392,399,415,428,430,435,460,461,467,472,480,482,486,494,499,505,507,508,517,539,544,547,555,557,562,570,571,573,576,579,585,592,608,613,620,626,628,640,646,648,651,656,660,663,686,698,706,708,712,719,727,734,757,760,762,770,772,785,787,791,797,804,816,836,840,845,850,852,861,883,896,936,948,951,964,974,977,988,989,994,999,1014,1018,1022 -draft_23062_00037 14,15,20,26,35,45,60,64,72,73,89,144,153,161,170,173,179,191,193,220,222,240,253,257,260,285,303,307,311,323,326,327,330,333,336,346,347,361,368,369,384,390,392,399,415,428,430,435,460,461,467,482,486,494,499,505,507,517,547,555,557,562,570,571,573,576,579,585,592,608,613,620,626,628,648,651,656,660,663,686,698,706,708,712,719,734,741,757,760,762,770,772,785,787,791,797,804,816,836,840,845,850,852,853,861,883,896,936,948,964,974,977,988,989,994,999,1014,1018,1022 -draft_23062_00038 14,15,20,26,35,60,64,73,89,92,120,122,144,145,153,170,222,224,240,257,260,261,265,285,307,311,326,327,330,333,344,346,347,352,361,363,368,369,373,378,430,435,436,442,445,456,460,461,475,499,517,534,550,562,569,571,573,592,601,626,629,651,656,660,663,698,705,706,719,746,757,762,769,772,787,791,804,819,835,836,840,850,852,874,920,936,948,964,974,977,979,999,1011,1014 -draft_23062_00039 8,14,15,20,26,27,35,56,60,68,73,80,89,94,134,153,156,161,169,170,174,179,193,207,215,220,222,238,240,250,252,253,260,268,274,282,285,289,303,311,326,327,330,346,347,363,369,377,384,385,390,401,410,425,435,443,461,467,473,479,482,494,495,499,502,508,517,562,572,576,604,608,626,635,636,651,656,660,674,677,678,686,691,695,712,719,727,736,746,747,755,760,762,770,772,787,791,797,804,819,841,843,852,866,872,883,908,916,936,948,956,968,974,980,989,995,1009,1010,1014,1018,1022 -draft_23062_00040 4,5,14,15,20,26,35,45,60,64,72,73,89,144,153,158,161,170,173,179,191,193,220,222,240,242,253,257,260,285,303,307,311,323,326,327,330,333,336,346,347,350,361,368,369,372,384,390,399,415,428,430,435,460,461,467,482,486,494,499,506,507,517,547,555,557,562,570,571,573,576,579,585,592,608,620,626,628,648,651,656,660,663,686,698,706,708,711,712,719,734,757,760,762,770,772,782,785,787,791,797,804,813,816,836,840,845,850,852,861,883,887,896,936,948,964,973,974,977,988,989,993,994,999,1014,1018,1022 -draft_23062_00041 14,15,20,26,35,45,60,64,72,73,89,144,153,161,170,173,179,191,193,220,222,240,253,257,260,285,303,307,311,323,326,327,330,333,346,347,361,368,369,384,390,415,428,430,435,460,461,467,482,494,499,507,517,557,562,570,571,573,576,579,585,592,608,620,626,628,648,651,656,660,663,686,698,706,708,712,719,734,757,760,762,770,772,787,791,797,804,836,840,845,850,852,861,883,896,936,948,964,974,977,988,989,999,1014,1018,1022 -draft_23062_00042 12,14,15,20,26,35,39,45,60,64,72,73,82,89,94,126,144,153,161,170,173,179,191,193,208,220,222,252,253,257,260,285,303,307,311,323,326,327,330,333,346,347,361,368,369,384,390,399,415,428,430,435,460,461,467,472,480,482,494,499,507,508,517,539,544,555,557,562,570,571,573,576,579,585,592,608,620,626,628,640,646,648,651,656,660,663,686,698,706,708,712,719,727,734,757,760,762,770,772,785,787,791,797,804,836,840,845,850,852,861,883,896,936,948,951,964,974,977,988,989,999,1014,1018,1022 -draft_23062_00043 14,15,20,26,35,45,60,64,72,73,82,89,106,144,153,161,170,179,191,193,220,222,253,257,260,285,303,307,311,326,327,330,333,336,346,347,361,368,369,384,392,399,415,430,435,460,461,482,486,499,505,507,517,547,555,557,562,570,571,573,579,585,592,613,620,626,628,648,651,656,660,663,683,686,698,706,708,712,719,734,757,762,772,785,787,791,797,804,816,836,840,845,850,852,861,896,936,948,964,974,977,988,994,999,1014,1018,1022 -draft_23062_00044 4,5,8,14,15,20,26,30,35,58,60,64,89,115,120,133,142,153,158,170,173,194,222,224,231,257,260,261,285,311,323,326,327,330,346,347,361,363,368,369,371,384,390,430,435,442,456,460,461,467,494,499,517,530,534,535,537,550,569,571,573,582,608,619,626,629,656,663,667,698,705,706,711,712,713,719,734,737,739,743,746,754,756,757,762,769,770,772,773,782,787,791,813,819,835,836,850,852,874,879,883,887,920,936,948,964,968,974,993,1011,1014 -draft_23062_00045 14,15,20,26,30,35,58,60,64,73,89,115,120,122,153,170,222,224,231,240,257,260,261,285,311,326,327,330,346,347,361,363,368,369,371,384,430,435,442,456,460,461,499,517,530,534,537,550,562,569,571,573,582,601,619,626,629,651,656,660,663,698,705,706,713,719,737,739,743,746,754,756,757,762,769,772,787,791,804,819,835,836,850,852,874,879,920,936,948,964,968,974,1011,1014 -draft_23062_00046 14,15,20,26,35,45,60,64,72,73,89,106,144,153,161,170,179,191,193,220,222,240,253,257,260,285,303,307,311,326,327,330,333,346,347,361,368,369,384,415,430,435,460,461,482,499,507,517,557,562,570,571,573,579,585,592,620,626,628,648,651,656,660,663,683,686,698,706,708,712,719,757,762,772,787,791,797,804,836,840,845,850,852,861,896,936,948,964,974,977,988,999,1014,1018,1022 -draft_23062_00047 14,15,20,26,35,45,60,64,73,89,92,144,145,153,161,170,173,179,191,193,220,222,240,257,260,265,285,303,307,311,323,326,327,330,333,344,346,347,352,361,368,369,373,378,384,390,428,430,435,436,445,460,461,467,475,482,494,499,507,517,562,571,573,576,592,608,626,628,648,651,656,660,663,686,698,706,712,719,734,757,760,762,770,772,787,791,797,804,836,840,850,852,883,896,936,948,964,974,977,979,989,999,1014,1018,1022 -draft_23062_00048 14,15,20,26,35,45,60,64,73,89,92,144,145,153,161,170,173,179,191,193,220,222,240,257,260,265,285,303,307,311,323,326,327,330,333,344,346,347,352,361,368,369,373,378,384,390,428,430,435,436,445,460,461,467,475,482,494,499,507,517,562,571,573,576,592,608,626,628,648,651,656,660,663,686,698,706,712,719,734,757,760,762,770,772,787,791,797,804,836,840,850,852,883,896,936,948,964,974,977,979,989,999,1014,1018,1022 -draft_23062_00049 15,19,59,62,64,110,134,153,215,229,245,248,254,301,305,307,321,340,396,418,442,452,461,508,529,562,567,643,656,715,723,748,765,785,834,850,884,948,968,985,987,994,999,1022 -draft_23062_00050 14,15,20,23,26,35,60,64,89,92,144,145,153,222,224,257,261,265,285,307,326,333,344,352,361,368,373,378,418,430,436,445,450,460,475,499,517,550,569,571,573,592,626,656,663,698,706,721,757,762,763,769,772,791,819,835,836,840,850,852,920,936,948,964,974,977,979,994,998,999,1011,1014 -draft_23062_00051 14,15,20,26,35,45,60,64,72,73,89,144,153,170,179,191,193,214,222,253,257,285,307,311,326,327,330,333,346,347,361,368,369,384,415,430,435,460,461,482,499,507,517,557,562,570,571,573,579,585,592,595,620,626,628,648,654,656,660,663,698,706,708,719,757,762,769,772,786,787,791,836,840,845,850,852,861,896,920,936,948,964,974,977,988,999,1014 -draft_23062_00052 14,15,20,26,35,45,60,64,73,89,92,106,144,145,153,161,170,179,191,193,220,222,240,257,260,265,285,303,307,311,326,327,330,333,344,346,347,352,361,368,369,373,378,384,430,435,436,445,460,461,475,482,499,507,517,562,571,573,592,626,628,648,651,656,660,663,683,686,698,706,712,719,757,762,772,787,791,797,804,836,840,850,852,896,936,948,964,974,977,979,999,1014,1018,1022 -draft_23062_00053 14,15,20,26,35,45,60,64,73,89,92,106,144,145,153,161,170,179,191,193,220,222,240,257,260,265,285,303,307,311,326,327,330,333,344,346,347,352,361,368,369,373,378,384,430,435,436,445,460,461,475,482,499,507,517,562,571,573,592,626,628,648,651,656,660,663,683,686,698,706,712,719,757,762,772,787,791,797,804,836,840,850,852,896,936,948,964,974,977,979,999,1014,1018,1022 -draft_23062_00054 15,19,26,48,62,64,84,89,111,133,134,146,153,169,175,180,215,217,222,245,281,315,319,321,330,390,404,442,443,448,460,461,508,511,527,549,555,565,566,567,573,607,636,639,656,662,667,715,726,748,749,763,765,767,772,785,823,843,848,850,884,921,937,943,948,951,960,968,985,994,1022 diff --git a/processed_data/draft_23062/draft_23062_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/draft_23062/draft_23062_fingerprints_ecfp6_isomeric_success.tsv deleted file mode 100644 index e710b082b..000000000 --- a/processed_data/draft_23062/draft_23062_fingerprints_ecfp6_isomeric_success.tsv +++ /dev/null @@ -1,55 +0,0 @@ -id bits.on -draft_23062_00001 15,20,21,26,39,66,73,89,94,97,134,141,147,148,161,187,193,209,213,226,227,298,304,347,353,369,371,381,430,476,490,508,515,550,551,570,588,595,598,599,626,640,675,712,717,719,727,735,737,762,768,800,819,825,850,855,898,936,968,1015 -draft_23062_00002 1,4,10,29,64,85,89,93,120,134,153,160,170,200,216,220,239,289,300,304,311,312,319,326,347,351,442,461,493,515,533,549,551,557,562,602,626,689,705,719,743,744,778,811,825,850,888,921,931,936,948,968,974 -draft_23062_00003 15,20,21,26,39,73,89,94,97,134,141,147,148,161,174,187,193,213,226,227,298,304,347,353,369,371,381,430,476,490,508,515,550,551,570,589,598,599,626,640,675,712,717,719,727,735,737,762,768,800,819,825,850,855,898,936,968,987,1010 -draft_23062_00004 2,7,20,26,60,71,72,85,89,94,134,139,140,141,153,154,170,197,243,245,261,279,292,304,311,312,326,351,393,402,427,442,444,448,452,461,463,473,498,508,550,551,562,608,620,626,640,673,676,689,693,712,714,718,719,733,741,743,763,773,821,825,837,844,850,855,888,931,933,936,943,944,947,968,974,991,992,1001 -draft_23062_00005 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 -draft_23062_00006 15,16,17,21,30,58,89,92,93,134,153,177,195,200,220,226,245,247,260,269,278,279,298,300,321,330,335,337,347,351,353,361,369,381,419,423,438,442,461,471,476,493,500,508,511,515,523,529,533,550,555,557,562,588,591,626,635,640,648,651,661,676,683,691,700,719,748,750,759,785,798,808,811,827,872,918,927,935,936,947,948,968,970,974,994,996,1006,1015 -draft_23062_00007 15,23,26,85,89,93,128,134,153,195,200,216,220,226,241,245,260,269,300,311,316,320,326,335,347,351,353,361,369,379,381,438,442,461,476,486,493,500,508,515,527,533,550,557,562,602,626,640,661,683,686,687,689,697,719,743,748,753,793,797,798,811,827,835,918,922,936,968,970,974,1007 -draft_23062_00008 9,15,23,30,85,89,93,128,134,153,159,200,216,220,223,226,241,243,245,260,300,311,316,320,326,335,347,351,353,359,361,369,381,438,442,446,461,469,476,486,493,508,513,515,533,550,554,557,562,570,573,602,626,640,661,683,686,687,689,719,736,743,748,772,793,827,836,899,936,968,970,974,978,1017 -draft_23062_00009 15,16,17,21,30,58,89,92,93,134,153,177,200,219,220,245,247,260,278,279,298,300,321,330,335,337,347,350,351,353,395,419,423,438,442,461,471,493,499,500,508,511,515,523,529,533,550,555,557,562,620,626,635,640,648,651,661,676,683,691,700,719,733,748,750,759,780,785,798,808,827,872,918,927,935,936,947,948,968,974,994,996,1006,1015 -draft_23062_00010 2,7,15,20,26,60,71,72,77,85,89,93,94,118,119,134,135,139,141,153,161,170,197,207,243,245,261,277,288,304,308,311,312,323,326,351,356,383,386,390,391,402,410,418,427,442,444,448,452,461,463,473,498,508,529,534,538,546,550,551,562,563,574,576,606,608,620,626,633,637,640,676,689,693,701,712,714,719,727,733,741,743,757,763,773,785,804,817,822,825,837,843,850,855,931,933,936,942,943,947,951,957,968,974,980,982,985,992,996,1001 -draft_23062_00011 2,7,15,20,26,28,31,39,72,77,79,85,89,93,134,141,153,170,197,212,245,261,266,288,301,304,308,311,312,326,348,351,402,410,411,418,423,427,442,452,460,461,462,467,473,475,505,508,541,550,551,557,562,581,603,620,626,633,637,640,645,676,689,706,711,712,714,719,727,733,741,743,745,763,772,806,809,825,850,855,872,933,936,947,951,963,968,973,974,982,985,1020 -draft_23062_00012 15,16,17,21,30,85,89,92,93,134,153,200,216,219,220,245,278,300,311,326,330,335,347,350,351,353,395,419,438,442,461,493,499,500,508,515,523,529,533,550,557,562,602,620,626,640,648,661,676,683,689,719,733,743,748,750,759,780,798,827,872,918,935,936,947,968,974,996,1006 -draft_23062_00013 15,20,21,26,73,89,94,97,134,141,147,148,161,213,226,227,278,298,304,347,353,369,371,381,430,476,490,508,515,550,551,570,598,599,607,626,640,667,675,712,717,719,727,735,737,762,768,800,819,822,825,850,855,898,936,968 -draft_23062_00014 4,5,15,20,26,35,39,60,64,71,74,78,80,81,85,89,93,120,144,153,160,177,182,200,216,222,224,260,261,266,267,277,278,279,285,298,300,307,311,312,314,321,326,330,334,345,347,351,361,400,430,434,442,461,471,480,493,499,507,517,531,545,550,552,555,556,557,562,569,573,585,590,591,593,594,602,605,619,626,635,651,656,663,681,689,698,700,718,719,743,757,762,772,773,819,822,834,850,876,915,926,936,948,963,964,974,977,979,994,999,1015,1023 -draft_23062_00015 14,15,20,26,35,60,64,72,73,82,89,120,122,144,153,170,222,224,253,257,260,261,285,307,311,326,327,330,333,336,346,347,361,363,368,369,392,399,415,430,435,442,456,460,461,486,499,505,507,517,534,547,550,555,557,562,569,570,571,573,579,585,592,601,613,620,626,629,651,656,660,663,698,705,706,708,719,734,746,757,762,769,772,785,787,791,804,816,819,835,836,840,845,850,852,861,874,920,936,948,964,974,977,988,994,999,1011,1014 -draft_23062_00016 15,19,62,64,89,105,134,153,155,169,215,245,281,319,321,332,390,413,433,442,448,461,508,509,516,567,571,573,626,656,715,748,765,772,785,805,850,861,866,884,936,937,943,948,985,994,1022 -draft_23062_00017 15,20,26,35,36,57,60,64,67,74,85,89,93,141,144,153,160,193,200,216,222,227,260,261,285,299,300,307,311,326,334,347,351,352,361,382,388,400,413,418,430,440,442,443,445,450,461,467,481,492,493,499,500,517,550,557,562,585,590,597,602,605,619,621,623,626,654,663,676,677,689,698,703,711,719,732,743,744,747,750,757,762,769,772,773,783,788,791,808,818,834,837,850,852,853,867,873,915,920,936,948,951,964,965,974,977,999,1003,1009,1011 -draft_23062_00018 5,7,15,20,26,35,39,60,64,71,74,78,80,81,85,89,93,97,120,144,153,160,200,208,222,224,260,261,266,267,277,278,285,299,300,307,311,312,314,326,330,334,337,345,347,351,361,400,430,434,442,445,461,467,480,493,495,499,507,517,531,545,550,552,556,557,562,569,573,575,585,590,591,597,602,605,619,626,654,656,663,681,685,689,698,711,718,719,743,747,757,762,765,772,773,782,809,819,822,834,850,876,915,926,936,948,951,954,963,964,974,977,999,1003,1023 -draft_23062_00019 15,19,39,62,64,89,134,146,153,166,169,215,245,281,319,321,332,390,442,448,461,502,508,537,559,567,571,573,597,626,645,656,715,748,765,772,785,850,884,936,937,943,948,985,994,1012,1022 -draft_23062_00020 16,20,26,71,72,73,89,94,128,134,139,141,153,180,197,207,243,245,250,253,256,261,270,304,311,326,327,330,350,353,369,381,396,438,444,452,461,464,480,498,508,511,526,550,551,562,579,586,592,620,626,628,639,640,647,676,681,692,693,712,714,719,727,733,741,742,752,760,763,791,825,837,838,848,850,855,871,902,936,947,955,968,974,992,994 -draft_23062_00021 4,5,15,20,26,35,39,60,64,71,74,78,80,81,85,89,93,120,144,153,160,182,200,216,222,224,260,261,266,267,277,278,285,300,307,311,312,314,326,330,334,345,347,351,361,400,430,434,442,461,480,493,499,507,517,531,545,550,552,556,557,562,569,573,585,590,591,602,605,619,626,656,663,681,689,698,718,719,743,757,762,772,773,819,822,834,850,876,915,926,936,948,951,963,964,974,977,999,1023 -draft_23062_00022 15,20,26,28,39,44,64,65,74,78,80,85,89,93,94,134,144,153,160,172,175,200,201,216,218,222,223,224,260,261,278,299,300,302,307,311,312,318,326,334,341,347,348,351,361,375,400,418,422,430,434,442,445,449,461,467,474,493,499,517,526,550,557,562,572,575,585,590,597,602,605,619,621,623,626,654,656,663,684,689,698,703,711,719,738,743,747,752,755,757,762,763,767,772,773,781,783,799,824,834,850,866,872,915,926,936,938,948,951,963,964,968,974,977,999,1003 -draft_23062_00023 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 -draft_23062_00024 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 -draft_23062_00025 5,15,20,26,35,39,47,51,60,64,74,78,80,81,85,89,93,120,144,153,160,200,205,216,222,224,260,261,266,277,278,285,296,297,299,300,307,311,312,314,326,334,347,350,351,361,367,375,400,413,418,421,430,434,442,445,461,467,473,493,499,501,517,531,550,557,562,569,585,590,597,602,605,614,619,621,626,654,656,663,670,684,689,698,711,719,743,747,752,757,762,772,773,819,822,824,834,850,876,915,926,936,938,948,951,961,963,964,974,977,999,1003 -draft_23062_00026 7,15,20,26,35,39,47,60,64,74,78,80,81,82,85,89,93,97,120,124,144,153,160,168,177,193,200,205,208,222,224,246,259,260,261,273,278,279,285,299,300,307,311,312,314,315,318,321,326,334,337,347,351,361,367,378,400,430,434,442,445,461,467,471,482,493,495,499,517,531,532,550,555,557,562,569,575,585,590,593,596,597,602,605,619,626,635,651,654,656,663,684,685,696,698,700,711,719,743,747,752,757,762,763,765,769,772,773,782,788,809,819,824,834,837,845,850,915,926,936,938,948,958,961,963,964,972,974,977,979,994,999,1001,1003,1015,1023 -draft_23062_00027 5,15,20,26,35,39,60,64,71,78,80,81,85,89,93,120,144,153,196,200,216,222,224,260,261,266,267,277,278,285,299,300,307,311,314,326,330,345,347,351,361,370,373,412,418,430,434,442,445,461,467,473,480,493,499,507,517,531,545,550,552,556,557,562,566,573,590,591,597,602,619,621,626,654,656,663,681,689,698,711,718,719,743,747,757,762,772,794,819,820,822,835,838,850,876,936,948,954,964,974,977,999,1003,1010,1023 -draft_23062_00028 15,20,26,35,39,47,60,64,74,78,80,81,85,89,93,97,120,124,144,153,160,177,193,200,205,208,216,222,224,246,260,261,278,279,285,298,299,300,307,311,312,314,315,321,326,328,334,347,351,361,367,400,402,418,430,434,442,445,454,461,463,467,471,482,493,499,517,531,532,550,555,557,562,569,575,585,590,593,594,596,597,602,605,619,621,626,635,651,654,656,663,684,685,689,696,698,700,711,719,743,747,752,757,762,763,765,772,773,780,782,809,819,824,834,837,850,915,926,936,938,948,961,963,964,971,972,974,977,994,999,1003,1015,1023 -draft_23062_00029 15,16,17,26,93,98,134,245,326,335,350,353,379,438,459,461,499,500,508,515,529,550,620,626,640,661,676,683,733,748,750,759,780,797,798,827,835,918,922,935,936,947,968,1006,1007 -draft_23062_00030 5,7,15,20,26,35,39,60,64,71,78,80,81,85,89,97,120,144,153,196,200,208,222,224,260,261,266,267,277,278,285,299,300,307,311,314,326,330,337,345,347,351,361,370,373,412,430,434,442,445,461,467,473,480,493,495,499,507,517,531,545,550,552,556,557,566,573,575,591,597,602,619,626,654,656,663,681,685,698,711,718,719,743,747,757,762,765,772,782,794,809,819,820,822,835,838,850,876,936,948,954,964,974,977,999,1003,1010,1023 -draft_23062_00031 4,5,8,14,15,20,26,35,45,60,64,72,73,89,142,144,153,158,161,170,173,179,191,193,194,220,222,240,246,253,257,260,284,285,303,307,311,323,326,327,330,333,336,346,347,361,368,369,384,390,392,399,415,428,430,435,460,461,467,482,486,494,499,507,517,547,555,557,562,570,571,573,576,579,585,592,608,613,620,626,628,645,648,651,656,660,663,667,686,698,706,708,711,712,719,734,757,760,762,770,772,782,785,787,791,797,804,813,816,836,840,845,850,852,861,883,887,896,914,936,948,964,974,977,988,989,993,994,999,1001,1014,1017,1018,1019,1022 -draft_23062_00032 5,7,15,20,26,35,39,60,64,71,78,80,81,85,88,89,97,120,144,153,200,208,222,224,260,261,266,267,277,278,285,299,300,307,311,314,326,330,337,345,347,351,361,362,367,373,430,434,442,445,461,467,480,488,493,495,499,507,517,531,545,550,552,556,557,561,573,575,591,597,602,619,626,650,654,656,663,676,681,685,698,711,718,719,743,747,757,762,765,767,772,782,798,809,819,822,850,876,936,944,948,954,964,974,977,999,1003,1023 -draft_23062_00033 5,15,20,26,35,39,60,64,71,78,80,81,85,87,89,120,140,144,153,196,200,222,224,247,260,261,266,267,277,278,285,295,299,307,311,314,317,326,330,337,345,347,351,361,370,373,412,423,430,434,442,445,457,461,467,471,473,480,493,499,507,517,531,545,550,552,556,557,562,566,573,591,597,602,619,626,654,656,663,681,691,698,718,719,743,747,753,757,762,772,789,794,819,820,822,835,838,850,876,936,948,954,964,974,977,999,1005,1010,1023 -draft_23062_00034 15,20,26,35,39,47,60,64,74,78,80,81,85,89,93,120,124,144,153,160,177,193,200,205,216,222,224,246,260,261,278,279,285,298,299,300,307,311,312,314,315,321,326,334,347,351,361,367,400,418,430,434,442,445,461,467,471,482,493,499,517,531,532,550,555,557,562,569,585,590,593,594,596,597,602,605,619,621,626,635,651,654,656,663,684,689,696,698,700,711,719,743,747,752,757,762,763,772,773,819,824,834,837,850,915,926,936,938,948,961,963,964,972,974,977,979,994,999,1003,1015,1023 -draft_23062_00035 4,5,15,20,26,35,39,60,64,71,78,80,81,85,89,93,120,144,153,182,196,200,216,222,224,260,261,266,267,277,278,285,300,307,311,314,326,330,345,347,351,361,370,373,412,430,434,442,461,473,480,493,499,507,517,531,545,550,552,556,557,562,566,573,590,591,602,619,626,656,663,681,689,698,718,719,743,757,762,772,794,819,820,822,835,838,850,876,936,948,964,974,977,999,1010,1023 -draft_23062_00036 12,15,20,26,35,39,47,60,64,71,78,80,83,85,89,93,94,126,144,153,160,177,179,193,200,205,208,216,222,224,254,257,260,271,279,285,298,299,300,307,309,311,314,315,321,326,334,345,347,351,352,361,367,397,400,418,423,430,442,445,457,461,467,471,480,482,493,499,508,517,532,539,540,544,555,557,562,573,585,590,593,594,597,602,605,621,626,635,640,646,651,654,656,663,679,684,689,698,700,711,719,727,739,742,743,747,752,757,762,772,773,776,824,837,850,852,854,871,909,936,938,948,961,964,974,977,979,994,999,1003,1014,1015 -draft_23062_00037 4,15,20,26,35,39,47,60,64,74,78,80,81,85,89,93,120,124,133,144,153,160,177,193,200,205,216,222,224,246,260,261,278,279,285,294,299,300,307,311,312,314,315,321,326,334,347,351,361,367,382,400,418,430,434,442,445,461,467,471,482,493,499,517,531,532,538,550,555,557,562,567,569,585,590,593,596,597,602,605,615,619,621,626,635,651,654,656,663,684,689,696,698,700,711,719,743,747,752,757,762,763,772,773,775,779,819,824,834,837,850,915,926,936,938,948,961,963,964,972,974,977,994,999,1003,1015,1023 -draft_23062_00038 4,5,15,20,26,35,39,60,64,71,78,80,81,85,88,89,93,120,144,153,182,200,216,222,224,260,261,266,267,277,278,285,300,307,311,314,326,330,345,347,351,361,362,367,373,430,434,442,461,480,488,493,499,507,517,531,545,550,552,556,557,561,562,573,590,591,602,619,626,650,656,663,676,681,689,698,718,719,743,757,762,767,772,798,819,822,850,876,936,944,948,964,974,977,999,1023 -draft_23062_00039 7,15,20,21,26,27,35,37,47,60,80,83,85,89,93,94,134,138,153,161,193,200,204,205,216,222,224,246,247,250,260,268,274,279,285,297,299,300,311,315,326,347,351,367,384,385,397,401,410,418,430,432,442,445,461,463,467,473,480,482,493,497,499,508,519,532,557,562,590,597,602,604,621,626,629,631,641,656,677,681,682,684,689,696,699,700,711,719,727,736,743,747,755,762,772,779,780,783,812,819,824,845,865,875,878,884,899,906,911,916,936,938,948,961,968,972,974,984,1003,1023 -draft_23062_00040 15,20,26,35,39,40,47,60,64,74,78,80,81,85,89,93,97,120,124,144,153,160,177,180,193,200,205,216,222,224,238,246,260,261,278,279,285,299,300,307,311,312,314,315,326,328,334,347,351,355,361,367,400,413,418,430,434,442,445,461,467,471,482,493,499,517,531,532,550,555,557,562,569,585,590,593,596,597,602,605,619,621,626,651,654,656,663,684,689,696,698,700,711,719,743,747,752,757,762,763,772,773,780,782,819,824,834,837,850,858,870,915,926,936,938,948,961,963,964,971,972,974,977,994,999,1003,1004,1015,1023 -draft_23062_00041 15,20,26,35,39,47,60,64,74,78,80,81,85,89,93,120,124,144,153,160,193,200,205,216,222,224,246,260,261,278,285,299,300,307,311,312,314,315,326,334,347,351,361,367,400,418,430,434,442,445,461,467,482,493,499,517,531,532,550,557,562,569,585,590,596,597,602,605,619,621,626,654,656,663,684,689,696,698,711,719,743,747,752,757,762,763,772,773,819,824,834,837,850,915,926,936,938,948,951,961,963,964,972,974,977,999,1003,1023 -draft_23062_00042 12,15,20,26,35,39,47,60,64,74,78,80,81,85,89,93,94,120,124,126,144,153,160,177,193,200,205,208,216,222,224,246,257,260,261,278,279,285,299,300,307,311,312,314,315,326,334,347,351,361,367,397,400,418,430,434,442,445,461,467,480,482,493,499,508,517,531,532,539,544,550,555,557,562,569,585,590,596,597,602,605,619,621,626,640,646,654,656,663,679,684,689,696,698,711,719,727,743,747,752,757,762,763,772,773,819,824,834,837,850,854,915,926,936,938,948,951,961,963,964,972,974,977,999,1003,1023 -draft_23062_00043 14,15,20,26,35,45,60,64,72,73,82,89,106,144,153,161,170,179,191,193,220,222,253,257,260,285,303,307,311,326,327,330,333,336,346,347,361,368,369,384,392,399,415,430,435,460,461,482,486,499,505,507,517,547,555,557,562,570,571,573,579,585,592,613,620,626,628,648,651,656,660,663,683,686,698,706,708,712,719,734,757,762,772,785,787,791,797,804,816,836,840,845,850,852,861,896,936,948,964,974,977,988,994,999,1014,1018,1022 -draft_23062_00044 5,7,15,20,26,35,39,58,60,62,64,71,78,80,81,85,89,97,115,120,126,153,200,208,222,224,260,261,266,267,285,299,300,311,314,326,330,331,337,345,347,351,361,384,442,445,461,467,478,480,493,495,499,507,517,530,537,545,552,556,557,573,575,591,597,602,621,626,654,656,662,663,681,685,698,711,713,718,719,740,743,747,754,756,757,762,765,772,782,809,813,819,822,835,850,876,936,948,954,964,974,982,1003,1023 -draft_23062_00045 4,5,15,20,26,35,39,58,60,62,64,71,78,80,81,85,89,93,115,120,126,153,182,200,216,222,224,260,261,266,267,285,300,311,314,326,330,331,345,347,351,361,384,442,461,478,480,493,499,507,517,530,537,545,552,556,557,562,573,590,591,602,621,626,656,662,663,681,689,698,713,718,719,740,743,754,756,757,762,772,813,819,822,835,850,876,936,948,964,974,982,1023 -draft_23062_00046 15,20,26,35,39,47,60,64,74,78,80,81,85,89,93,120,124,144,153,160,193,200,205,216,222,224,246,260,261,278,285,300,307,311,312,314,315,326,334,347,351,361,367,400,430,434,442,461,482,484,493,499,517,531,532,538,550,557,562,569,585,590,596,602,605,619,626,656,663,684,689,696,698,719,743,747,757,762,763,772,773,819,824,834,837,850,915,926,936,938,948,951,963,964,972,974,977,999,1023 -draft_23062_00047 15,20,26,35,39,47,60,64,78,80,81,85,89,93,120,124,144,153,193,196,200,205,216,222,224,246,260,278,285,299,300,307,311,314,315,326,347,351,361,367,370,373,412,418,430,434,442,445,461,467,473,482,493,499,517,531,532,550,557,562,566,590,596,597,602,619,621,626,654,656,663,684,689,696,698,711,719,743,747,752,757,762,763,772,794,819,820,824,835,837,838,850,936,938,948,961,964,972,974,977,999,1003,1010,1023 -draft_23062_00048 15,20,26,35,39,47,60,64,78,80,81,85,88,89,93,120,124,144,153,193,200,205,216,222,224,246,260,278,285,299,300,307,311,314,315,326,347,351,361,362,367,373,418,430,434,442,445,461,467,482,488,493,499,517,531,532,550,557,561,562,590,596,597,602,619,621,626,650,654,656,663,676,684,689,696,698,711,719,743,747,752,757,762,763,767,772,798,819,824,837,850,936,938,944,948,961,964,972,974,977,999,1003,1023 -draft_23062_00049 15,19,59,62,64,110,134,153,215,229,245,248,254,301,305,307,321,340,396,418,442,452,461,508,529,562,567,643,656,715,723,748,765,785,834,850,884,948,968,985,987,994,999,1022 -draft_23062_00050 5,15,20,26,35,39,52,60,64,78,80,81,89,120,144,153,196,222,224,261,266,277,278,285,296,297,307,311,314,350,361,367,370,373,375,412,413,430,434,473,499,501,517,531,550,552,556,557,566,573,591,614,619,626,656,663,698,757,762,772,794,819,820,822,835,838,850,876,902,936,948,964,977,999,1010,1023 -draft_23062_00051 5,15,20,26,35,39,60,64,74,78,80,81,85,89,93,120,124,144,153,160,193,200,213,222,224,246,261,278,285,300,307,311,312,314,326,334,347,351,361,400,419,430,434,442,461,482,493,499,502,517,531,550,552,556,557,562,569,585,590,596,602,605,619,626,651,656,663,689,696,698,719,743,747,752,757,762,763,772,773,819,834,837,850,915,926,936,948,951,963,964,974,977,999 -draft_23062_00052 15,20,26,35,39,47,60,64,78,80,81,85,89,93,120,124,144,153,193,196,200,205,216,222,224,246,260,278,285,300,307,311,314,315,326,347,351,361,367,370,373,412,430,434,442,461,473,482,484,493,499,517,531,532,538,550,557,562,566,590,596,602,619,626,656,663,684,689,696,698,719,743,747,757,762,763,772,794,819,820,824,835,837,838,850,936,938,948,964,972,974,977,999,1010,1023 -draft_23062_00053 15,20,26,35,39,47,60,64,78,80,81,85,88,89,93,120,124,144,153,193,200,205,216,222,224,246,260,278,285,300,307,311,314,315,326,347,351,361,362,367,373,430,434,442,461,482,484,488,493,499,517,531,532,538,550,557,561,562,590,596,602,619,626,650,656,663,676,684,689,696,698,719,743,747,757,762,763,767,772,798,819,824,837,850,936,938,944,948,964,972,974,977,999,1023 -draft_23062_00054 15,19,26,33,54,62,64,75,89,94,134,153,169,180,201,208,211,215,217,222,245,281,291,293,315,319,321,390,404,437,442,448,458,461,503,508,527,555,565,566,567,573,617,623,631,639,656,662,715,717,723,748,765,767,772,785,823,836,843,848,850,884,903,921,943,948,951,968,985,994,1014,1022 diff --git a/processed_data/draft_23062/draft_23062_fingerprints_maccs_canonical_success.tsv b/processed_data/draft_23062/draft_23062_fingerprints_maccs_canonical_success.tsv deleted file mode 100644 index 79e333591..000000000 --- a/processed_data/draft_23062/draft_23062_fingerprints_maccs_canonical_success.tsv +++ /dev/null @@ -1,55 +0,0 @@ -id bits.on -draft_23062_00001 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 -draft_23062_00002 53,54,57,72,82,89,90,91,93,98,99,109,113,123,126,127,131,132,137,138,139,140,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 -draft_23062_00003 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 -draft_23062_00004 50,53,54,57,62,66,72,76,82,89,90,91,98,99,109,112,113,120,127,131,132,136,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 -draft_23062_00005 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 -draft_23062_00006 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 -draft_23062_00007 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 -draft_23062_00008 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 -draft_23062_00009 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 -draft_23062_00010 26,50,53,54,57,62,66,72,76,82,83,89,90,91,96,98,99,104,105,109,112,113,120,125,127,131,132,136,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 -draft_23062_00011 26,50,53,54,57,62,66,72,76,82,83,89,90,91,96,98,99,104,105,109,112,113,120,123,127,129,131,132,136,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 -draft_23062_00012 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 -draft_23062_00013 54,66,72,89,90,99,104,112,113,123,125,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 -draft_23062_00014 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00015 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00016 26,50,54,57,72,76,83,89,90,91,96,99,104,105,114,115,118,123,127,128,131,132,137,139,140,143,146,147,150,152,154,155,157,159,160,163,164,165 -draft_23062_00017 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00018 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00019 26,50,54,57,72,76,83,89,90,91,96,99,104,105,114,115,118,123,127,128,131,132,137,139,140,143,146,147,150,152,154,155,157,159,160,163,164,165 -draft_23062_00020 50,53,54,57,62,66,72,76,82,89,90,91,98,99,104,109,112,113,123,125,127,131,132,136,137,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 -draft_23062_00021 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00022 26,50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00023 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 -draft_23062_00024 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 -draft_23062_00025 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00026 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00027 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00028 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00029 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 -draft_23062_00030 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00031 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00032 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00033 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00034 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00035 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00036 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 -draft_23062_00037 50,53,54,57,66,72,74,76,82,83,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00038 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00039 26,50,53,54,57,66,72,74,76,82,89,90,91,98,99,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 -draft_23062_00040 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00041 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00042 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 -draft_23062_00043 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00044 34,50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00045 34,50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00046 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00047 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00048 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00049 26,50,57,76,83,96,99,105,114,115,118,123,127,128,137,143,147,152,154,155,157,159,160,163,164,165 -draft_23062_00050 50,66,74,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,155,157,159,160,163,164,165 -draft_23062_00051 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00052 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00053 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00054 26,50,57,66,76,83,96,99,105,112,114,115,118,120,123,127,128,129,136,137,140,143,145,146,147,149,152,154,155,157,159,160,163,164,165 diff --git a/processed_data/draft_23062/draft_23062_fingerprints_maccs_isomeric_success.tsv b/processed_data/draft_23062/draft_23062_fingerprints_maccs_isomeric_success.tsv deleted file mode 100644 index 79e333591..000000000 --- a/processed_data/draft_23062/draft_23062_fingerprints_maccs_isomeric_success.tsv +++ /dev/null @@ -1,55 +0,0 @@ -id bits.on -draft_23062_00001 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 -draft_23062_00002 53,54,57,72,82,89,90,91,93,98,99,109,113,123,126,127,131,132,137,138,139,140,143,144,145,146,149,150,152,153,155,157,159,160,162,163,164,165 -draft_23062_00003 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 -draft_23062_00004 50,53,54,57,62,66,72,76,82,89,90,91,98,99,109,112,113,120,127,131,132,136,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 -draft_23062_00005 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 -draft_23062_00006 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 -draft_23062_00007 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 -draft_23062_00008 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 -draft_23062_00009 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 -draft_23062_00010 26,50,53,54,57,62,66,72,76,82,83,89,90,91,96,98,99,104,105,109,112,113,120,125,127,131,132,136,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 -draft_23062_00011 26,50,53,54,57,62,66,72,76,82,83,89,90,91,96,98,99,104,105,109,112,113,120,123,127,129,131,132,136,137,138,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 -draft_23062_00012 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 -draft_23062_00013 54,66,72,89,90,99,104,112,113,123,125,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 -draft_23062_00014 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00015 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00016 26,50,54,57,72,76,83,89,90,91,96,99,104,105,114,115,118,123,127,128,131,132,137,139,140,143,146,147,150,152,154,155,157,159,160,163,164,165 -draft_23062_00017 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00018 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00019 26,50,54,57,72,76,83,89,90,91,96,99,104,105,114,115,118,123,127,128,131,132,137,139,140,143,146,147,150,152,154,155,157,159,160,163,164,165 -draft_23062_00020 50,53,54,57,62,66,72,76,82,89,90,91,98,99,104,109,112,113,123,125,127,131,132,136,137,139,140,143,145,146,150,152,153,154,155,157,159,162,163,164,165 -draft_23062_00021 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00022 26,50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00023 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 -draft_23062_00024 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 -draft_23062_00025 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00026 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00027 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00028 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00029 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 -draft_23062_00030 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00031 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00032 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00033 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00034 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00035 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00036 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 -draft_23062_00037 50,53,54,57,66,72,74,76,82,83,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00038 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00039 26,50,53,54,57,66,72,74,76,82,89,90,91,98,99,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 -draft_23062_00040 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00041 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00042 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,136,137,138,139,140,141,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 -draft_23062_00043 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00044 34,50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00045 34,50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00046 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00047 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00048 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,120,123,126,127,128,129,131,132,137,138,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00049 26,50,57,76,83,96,99,105,114,115,118,123,127,128,137,143,147,152,154,155,157,159,160,163,164,165 -draft_23062_00050 50,66,74,76,90,91,96,99,104,105,108,112,115,116,118,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,155,157,159,160,163,164,165 -draft_23062_00051 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00052 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00053 50,53,54,57,66,72,74,76,82,89,90,91,96,98,99,104,105,108,109,112,115,116,118,123,126,127,128,129,131,132,137,139,140,141,143,145,146,147,149,150,152,153,155,157,159,160,163,164,165 -draft_23062_00054 26,50,57,66,76,83,96,99,105,112,114,115,118,120,123,127,128,129,136,137,140,143,145,146,147,149,152,154,155,157,159,160,163,164,165 diff --git a/processed_data/draft_23062/draft_23062_fingerprints_pubchem_canonical_success.tsv b/processed_data/draft_23062/draft_23062_fingerprints_pubchem_canonical_success.tsv deleted file mode 100644 index 7a2ee1cb1..000000000 --- a/processed_data/draft_23062/draft_23062_fingerprints_pubchem_canonical_success.tsv +++ /dev/null @@ -1,55 +0,0 @@ -id bits.on -draft_23062_00001 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 -draft_23062_00002 10,11,12,13,19,20,21,22,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,621,627,631,633,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 -draft_23062_00003 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 -draft_23062_00004 10,11,12,13,19,20,21,22,23,179,180,182,183,186,189,193,200,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,589,591,595,596,600,604,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,667,668,669,672,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,778 -draft_23062_00005 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 -draft_23062_00006 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 -draft_23062_00007 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 -draft_23062_00008 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 -draft_23062_00009 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 -draft_23062_00010 10,11,12,13,14,19,20,21,22,23,144,150,179,180,182,183,186,187,189,190,193,200,207,256,258,284,285,287,309,333,334,336,338,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,589,591,596,600,604,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,778 -draft_23062_00011 10,11,12,13,19,20,21,22,144,150,179,180,182,183,186,189,193,200,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,542,543,549,553,554,557,564,565,568,571,572,574,575,579,580,582,583,585,589,591,596,600,604,607,609,611,615,618,619,620,635,638,640,641,642,643,652,656,661,662,663,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,778 -draft_23062_00012 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 -draft_23062_00013 10,11,12,13,19,20,21,22,179,180,186,187,193,194,256,258,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 -draft_23062_00014 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00015 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00016 10,11,12,19,20,21,144,150,179,183,284,285,287,309,333,334,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,525,536,554,557,565,568,572,574,580,582,583,595,615,618,620,638,640,641,642,643,661,664,665,667,668,672,679,680,681,682,685,687,689,690,691,693,697,699,701,702,705 -draft_23062_00017 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00018 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00019 10,11,12,19,20,21,144,150,179,183,284,285,287,309,333,334,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,525,536,554,557,565,568,572,574,580,582,583,595,615,618,620,638,640,641,642,643,661,664,665,667,668,672,679,680,681,682,685,687,689,690,691,693,697,699,701,702,705 -draft_23062_00020 10,11,12,13,19,20,21,22,179,180,182,183,186,187,193,200,256,258,284,285,287,309,333,334,336,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,433,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,589,591,596,600,604,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,668,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,778 -draft_23062_00021 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00022 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,183,186,187,189,193,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,574,583,600,611,615,618,620,638,640,641,642,661,662,663,664,668,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00023 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 -draft_23062_00024 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 -draft_23062_00025 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00026 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,210,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00027 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00028 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,210,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00029 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 -draft_23062_00030 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00031 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,210,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00032 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00033 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00034 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00035 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00036 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,564,568,572,582,583,589,600,611,615,618,638,640,641,643,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00037 10,11,12,13,14,19,20,21,22,23,144,145,147,151,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00038 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00039 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,196,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,463,491,525,536,538,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 -draft_23062_00040 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00041 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00042 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,564,568,572,582,583,589,600,611,615,618,638,640,641,643,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00043 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00044 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00045 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00046 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00047 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00048 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00049 10,11,12,19,20,144,150,179,183,284,285,287,333,334,342,345,353,375,381,406,417,421,431,435,441,442,444,447,453,477,491,499,517,525,536,554,557,565,574,583,595,600,615,620,638,641,642,661,665,667,672,679,681 -draft_23062_00050 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,431,435,442,447,491,525,557,572,583,600,618,638,641,661,679,680,681,682,689,690,697,698,699,700,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00051 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00052 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00053 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00054 10,11,12,13,19,20,21,144,147,150,151,179,180,183,186,190,193,284,285,287,333,334,335,336,342,345,353,375,381,406,417,421,431,435,441,442,444,447,453,477,491,499,525,536,554,557,565,574,580,583,595,615,620,638,641,642,661,665,667,672,673,679,680,681,685,687,689,690,691,693,694,697,698,699,700,701,705,709,710,711,712,713,777,798,819 diff --git a/processed_data/draft_23062/draft_23062_fingerprints_pubchem_isomeric_success.tsv b/processed_data/draft_23062/draft_23062_fingerprints_pubchem_isomeric_success.tsv deleted file mode 100644 index 7a2ee1cb1..000000000 --- a/processed_data/draft_23062/draft_23062_fingerprints_pubchem_isomeric_success.tsv +++ /dev/null @@ -1,55 +0,0 @@ -id bits.on -draft_23062_00001 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 -draft_23062_00002 10,11,12,13,19,20,21,22,179,180,182,186,256,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,564,565,566,568,571,572,574,575,576,579,583,585,590,595,596,600,604,605,607,609,611,615,618,619,620,621,627,631,633,635,638,640,641,642,652,654,656,661,662,663,664,665,667,668,669,678,679,680,681,682,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 -draft_23062_00003 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 -draft_23062_00004 10,11,12,13,19,20,21,22,23,179,180,182,183,186,189,193,200,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,589,591,595,596,600,604,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,667,668,669,672,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,778 -draft_23062_00005 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 -draft_23062_00006 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 -draft_23062_00007 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 -draft_23062_00008 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 -draft_23062_00009 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 -draft_23062_00010 10,11,12,13,14,19,20,21,22,23,144,150,179,180,182,183,186,187,189,190,193,200,207,256,258,284,285,287,309,333,334,336,338,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,589,591,596,600,604,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,778 -draft_23062_00011 10,11,12,13,19,20,21,22,144,150,179,180,182,183,186,189,193,200,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,542,543,549,553,554,557,564,565,568,571,572,574,575,579,580,582,583,585,589,591,596,600,604,607,609,611,615,618,619,620,635,638,640,641,642,643,652,656,661,662,663,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,778 -draft_23062_00012 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 -draft_23062_00013 10,11,12,13,19,20,21,22,179,180,186,187,193,194,256,258,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 -draft_23062_00014 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00015 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00016 10,11,12,19,20,21,144,150,179,183,284,285,287,309,333,334,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,525,536,554,557,565,568,572,574,580,582,583,595,615,618,620,638,640,641,642,643,661,664,665,667,668,672,679,680,681,682,685,687,689,690,691,693,697,699,701,702,705 -draft_23062_00017 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00018 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00019 10,11,12,19,20,21,144,150,179,183,284,285,287,309,333,334,340,342,345,347,353,367,375,381,406,407,417,421,431,435,441,442,444,447,453,477,491,499,525,536,554,557,565,568,572,574,580,582,583,595,615,618,620,638,640,641,642,643,661,664,665,667,668,672,679,680,681,682,685,687,689,690,691,693,697,699,701,702,705 -draft_23062_00020 10,11,12,13,19,20,21,22,179,180,182,183,186,187,193,200,256,258,284,285,287,309,333,334,336,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,433,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,549,553,554,557,565,568,571,572,574,575,579,580,582,583,585,589,591,596,600,604,607,609,615,618,619,620,635,638,640,641,642,643,652,656,661,663,664,665,668,669,672,678,679,680,681,682,685,687,689,690,691,693,694,695,697,698,699,700,701,702,705,706,707,709,710,711,713,715,778 -draft_23062_00021 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00022 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,183,186,187,189,193,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,574,583,600,611,615,618,620,638,640,641,642,661,662,663,664,668,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00023 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 -draft_23062_00024 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 -draft_23062_00025 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00026 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,210,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00027 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00028 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,210,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00029 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 -draft_23062_00030 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00031 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,210,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00032 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00033 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00034 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00035 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00036 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,564,568,572,582,583,589,600,611,615,618,638,640,641,643,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00037 10,11,12,13,14,19,20,21,22,23,144,145,147,151,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00038 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00039 10,11,12,13,14,19,20,21,22,23,179,180,182,183,186,187,189,193,194,196,200,201,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,463,491,525,536,538,557,564,568,572,580,582,583,600,606,611,615,618,638,640,641,643,661,662,663,664,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820 -draft_23062_00040 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,203,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00041 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00042 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,421,431,435,441,442,444,447,453,491,525,536,557,564,568,572,582,583,589,600,611,615,618,638,640,641,643,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00043 10,11,12,13,14,19,20,21,22,23,144,145,179,180,182,186,187,189,193,194,196,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00044 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00045 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00046 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00047 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00048 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,189,193,194,200,207,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00049 10,11,12,19,20,144,150,179,183,284,285,287,333,334,342,345,353,375,381,406,417,421,431,435,441,442,444,447,453,477,491,499,517,525,536,554,557,565,574,583,595,600,615,620,638,641,642,661,665,667,672,679,681 -draft_23062_00050 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,338,340,342,345,347,353,367,375,407,417,431,435,442,447,491,525,557,572,583,600,618,638,641,661,679,680,681,682,689,690,697,698,699,700,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00051 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00052 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00053 10,11,12,13,14,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,338,340,342,345,347,348,353,367,368,375,381,406,407,417,431,435,442,447,491,525,557,564,568,572,583,600,611,615,618,638,640,641,661,662,663,664,679,680,681,682,689,690,691,697,698,699,700,701,702,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_23062_00054 10,11,12,13,19,20,21,144,147,150,151,179,180,183,186,190,193,284,285,287,333,334,335,336,342,345,353,375,381,406,417,421,431,435,441,442,444,447,453,477,491,499,525,536,554,557,565,574,580,583,595,615,620,638,641,642,661,665,667,672,673,679,680,681,685,687,689,690,691,693,694,697,698,699,700,701,705,709,710,711,712,713,777,798,819 diff --git a/processed_data/draft_23062/draft_23062_info.tsv b/processed_data/draft_23062/draft_23062_info.tsv deleted file mode 100644 index 000a23ee7..000000000 --- a/processed_data/draft_23062/draft_23062_info.tsv +++ /dev/null @@ -1,2 +0,0 @@ -id url source comment authors name missing information mail -draft_23062 10.1039/c6ra10883k Submitted by Fangyuan Sun Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo ROASMI_23 diff --git a/processed_data/draft_23062/draft_23062_rtdata_canonical_success.tsv b/processed_data/draft_23062/draft_23062_rtdata_canonical_success.tsv deleted file mode 100644 index 8d6bbc9b2..000000000 --- a/processed_data/draft_23062/draft_23062_rtdata_canonical_success.tsv +++ /dev/null @@ -1,55 +0,0 @@ -id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment -draft_23062_00001 C16H18O9 3.11 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) CWVRJTMFETXNAD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) -draft_23062_00002 C17H24O9 3.9 COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3 QJVXKWHHAMZTBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) -draft_23062_00003 C16H18O9 3.92 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) CWVRJTMFETXNAD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) -draft_23062_00004 C27H32O16 4.17 C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2 IAVUBSCVWHLRGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) C-glycosyl compounds (CHEMONTID:0002204) -draft_23062_00005 C10H10O4 5.97 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) -draft_23062_00006 C27H30O16 5.99 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) -draft_23062_00007 C21H20O12 6.12 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2 BBFYUPYFXSSMNV-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) -draft_23062_00008 C21H20O11 6.28 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 PEFNSGRTCBGNAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) -draft_23062_00009 C27H30O15 6.6 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 InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 RTATXGUCZHCSNG-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) -draft_23062_00010 C48H52O26 6.67 C1=CC(=CC=C1C=CC(=O)C2=C(C3=C(C(C2=O)(C4C(C(C(C(O4)CO)O)O)O)O)OC(C3C5=C(C(=C(C=CC6=CC=C(C=C6)O)O)C(=O)C(C5=O)(C7C(C(C(C(O7)CO)O)O)O)O)O)C(C(C(CO)O)O)O)O)O InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h1-12,22-24,27,30-32,35-40,45-46,49-54,56-66,70-71H,13-15H2 NOXZTJVQKYBYAV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) NA (NA) NA (NA) -draft_23062_00011 C27H30O15 6.76 C1C(C(C(C2(O1)CC3=C(O2)C(C(=O)C(=C3O)C(=O)C=CC4=CC=C(C=C4)O)(C5C(C(C(C(O5)CO)O)O)O)O)O)O)O InChI=1S/C27H30O15/c28-8-15-19(34)20(35)21(36)25(41-15)27(39)22(37)16(13(30)6-3-10-1-4-11(29)5-2-10)17(32)12-7-26(42-24(12)27)23(38)18(33)14(31)9-40-26/h1-6,14-15,18-21,23,25,28-29,31-36,38-39H,7-9H2 NBZIPKJEUVMIGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) NA (NA) NA (NA) -draft_23062_00012 C21H20O11 6.86 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2 JPUKWEQWGBDDQB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) -draft_23062_00013 C25H24O12 6.92 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34) KRZBCHWVBQOTNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) -draft_23062_00014 C48H82O19 7.09 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)36(58)33(55)27(66-43)20-62-41-37(59)34(56)31(53)25(18-49)64-41)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)35(57)32(54)26(19-50)65-42/h10,22-43,49-61H,9,11-20H2,1-8H3 YPUHYSBFIMWSEC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00015 C48H82O19 7.28 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)35(57)32(54)26(19-50)65-43)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)36(58)33(55)27(66-42)20-62-41-37(59)34(56)31(53)25(18-49)64-41/h10,22-43,49-61H,9,11-20H2,1-8H3 SXNNDEIXKBANEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00016 C12H16O4 7.49 CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1 InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3 DQNGMIQSXNGHOA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isobenzofurans (CHEMONTID:0003408) NA (NA) NA (NA) NA (NA) -draft_23062_00017 C48H82O19 7.5 CC1CC(C2C1(C3CC(C4C(C(CCC4(C3CC2O)C)O)(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C(C)(CCC=C(C)C)OC7C(C(C(C(O7)CO)O)O)O InChI=1S/C48H82O19/c1-20(2)10-9-12-47(7,67-43-39(61)36(58)33(55)28(18-50)64-43)24-14-21(3)48(8)23-16-26(41-45(4,5)30(53)11-13-46(41,6)22(23)15-25(52)31(24)48)62-44-40(37(59)34(56)29(19-51)65-44)66-42-38(60)35(57)32(54)27(17-49)63-42/h10,21-44,49-61H,9,11-19H2,1-8H3 KVHFYBWKXJPMMM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00018 C47H80O18 7.68 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3 LLPWNQMSUYAGQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00019 C12H16O4 7.9 CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1 InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3 DQNGMIQSXNGHOA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isobenzofurans (CHEMONTID:0003408) NA (NA) NA (NA) NA (NA) -draft_23062_00020 C30H30O14 7.95 C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C(CC(=O)O)C4=CC=C(C=C4)O)O)O)O InChI=1S/C30H30O14/c31-12-19-23(37)25(39)26(40)29(44-19)30(43)27(41)21(17(11-20(35)36)14-4-8-16(33)9-5-14)24(38)22(28(30)42)18(34)10-3-13-1-6-15(32)7-2-13/h1-10,17,19,23,25-26,29,31-34,37-40,43H,11-12H2,(H,35,36) UCXUCVMTWJPTSS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Diarylheptanoids (CHEMONTID:0002650) Linear diarylheptanoids (CHEMONTID:0002651) Curcuminoids (CHEMONTID:0000356) NA (NA) -draft_23062_00021 C42H72O14 8.07 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3 YURJSTAIMNSZAE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00022 C48H80O19 8.82 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(C(C=C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H80O19/c1-21(2)10-9-13-47(7,67-42-39(61)36(58)33(55)25(19-50)63-42)22-11-15-46(6)31(22)23(52)16-28-45(5)14-12-30(44(3,4)27(45)17-29(53)48(28,46)8)65-43-40(37(59)34(56)26(20-51)64-43)66-41-38(60)35(57)32(54)24(18-49)62-41/h10,17,22-26,28-43,49-61H,9,11-16,18-20H2,1-8H3 BJTRHGSEMPBIPZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00023 C15H10O6 8.91 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) -draft_23062_00024 C15H10O7 8.93 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) -draft_23062_00025 C48H82O19 9.5 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)63-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(44(3,4)40(45)24(53)17-47(28,46)7)65-43-39(36(59)33(56)27(20-51)64-43)66-41-37(60)34(57)31(54)25(18-49)62-41/h10,22-43,49-61H,9,11-20H2,1-8H3 UOJAEODBOCLNBU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00026 C64H108O31 9.85 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)OC1C(C(C(CO1)O)O)O)O)O)O)O)C InChI=1S/C64H108O31/c1-25(2)10-9-14-64(8,95-57-49(82)44(77)42(75)33(90-57)24-86-56-50(83)51(43(76)32(21-67)87-56)92-54-47(80)38(71)28(69)22-84-54)26-11-16-63(7)37(26)27(68)18-35-61(5)15-13-36(60(3,4)34(61)12-17-62(35,63)6)91-58-52(45(78)40(73)30(19-65)88-58)94-59-53(46(79)41(74)31(20-66)89-59)93-55-48(81)39(72)29(70)23-85-55/h10,26-59,65-83H,9,11-24H2,1-8H3 MYCOIXOUZMKBTK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00027 C42H72O14 10.09 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3 UZIOUZHBUYLDHW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00028 C59H100O27 10.17 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)O)O)O)C InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)40(68)31(83-53)23-79-51-46(74)42(70)39(67)30(82-51)22-78-50-45(73)36(64)27(63)21-77-50)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(44(72)38(66)29(20-61)81-54)85-52-47(75)41(69)37(65)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3 IWDYQBDCEDNTDP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00029 C15H10O6 10.34 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H IYRMWMYZSQPJKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) -draft_23062_00030 C41H70O13 10.49 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)O)C InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3 FNIRVWPHRMMRQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00031 C59H100O27 10.5 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)O)O)O)O)C InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-46(75)42(71)39(68)31(82-53)23-78-51-47(76)48(40(69)30(21-62)79-51)84-50-44(73)36(65)27(64)22-77-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-54-49(43(72)38(67)29(20-61)81-54)85-52-45(74)41(70)37(66)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3 QUNSGRLNZDSQJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00032 C41H70O13 10.82 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)O)C InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3 FNIRVWPHRMMRQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00033 C42H72O13 10.89 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)O)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3 AGBCLJAHARWNLA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00034 C54H92O23 10.89 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3 GZYPWOGIYAIIPV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00035 C36H62O9 11.05 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3 RAQNTCRNSXYLAH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00036 C57H94O26 11.14 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62) NTYAVUNEPXGZQJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00037 C53H90O22 11.25 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(O8)CO)O)O)O)O)O)C InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3 JDCPEKQWFDWQLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00038 C36H62O9 11.32 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3 RAQNTCRNSXYLAH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00039 C48H76O19 11.35 CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60) NFZYDZXHKFHPGA-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) -draft_23062_00040 C53H90O22 11.6 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3 NODILNFGTFIURN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00041 C48H82O18 12.4 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3 RLDVZILFNVRJTL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00042 C51H84O21 12.67 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-42(65)38(61)35(58)26(20-52)67-45)24-11-16-50(7)34(24)25(54)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)70-46-43(40(63)36(59)27(21-53)68-46)71-44-41(64)39(62)37(60)28(69-44)22-66-33(57)19-32(55)56/h10,24-31,34-46,52-54,58-65H,9,11-22H2,1-8H3,(H,55,56) OSXWNRAKZUNVDR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00043 C48H82O18 13.16 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)36(56)33(53)26(20-50)63-43)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)37(57)34(54)27(64-42)21-61-41-38(58)35(55)32(52)25(19-49)62-41/h10,23-43,49-60H,9,11-21H2,1-8H3 RRDUCLRMPBYJEE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00044 C41H68O12 14.02 CC(=CCCC(=C)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)C InChI=1S/C41H68O12/c1-20(2)10-9-11-21(3)22-12-15-40(7)29(22)23(43)16-27-39(6)14-13-28(45)38(4,5)35(39)25(17-41(27,40)8)51-37-34(32(48)31(47)26(18-42)52-37)53-36-33(49)30(46)24(44)19-50-36/h10,22-37,42-49H,3,9,11-19H2,1-2,4-8H3 HXAJCOUXPGZOSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00045 C36H60O8 14.9 CC(=CCCC(=C)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10,21-32,37-42H,3,9,11-18H2,1-2,4-8H3 AVXFIVJSCUOFNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00046 C42H72O13 15.38 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3 SWIROVJVGRGSPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00047 C42H72O13 16.17 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3 RWXIFXNRCLMQCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00048 C42H72O13 16.31 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3 RWXIFXNRCLMQCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00049 C12H14O2 16.38 CCCC=C1C2=C(C=CCC2)C(=O)O1 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3 IQVQXVFMNOFTMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isobenzofurans (CHEMONTID:0003408) NA (NA) NA (NA) NA (NA) -draft_23062_00050 C30H52O4 16.59 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3 SHCBCKBYTHZQGZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00051 C36H62O8 17.34 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/h10,21-31,37-42H,9,11-19H2,1-8H3 FVIZARNDLVOMSU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00052 C36H62O8 17.44 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3 CKUVNOCSBYYHIS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00053 C36H62O8 17.54 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3 CKUVNOCSBYYHIS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00054 C24H28O4 18.22 CCCC=C1C2=C(C3C(CC2)C4CCC35C(=C4)C(=O)OC5=CCCC)C(=O)O1 InChI=1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3 UBBRXVRQZJSDAK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) diff --git a/processed_data/draft_23062/draft_23062_rtdata_isomeric_success.tsv b/processed_data/draft_23062/draft_23062_rtdata_isomeric_success.tsv deleted file mode 100644 index ae44d7b32..000000000 --- a/processed_data/draft_23062/draft_23062_rtdata_isomeric_success.tsv +++ /dev/null @@ -1,55 +0,0 @@ -id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment -draft_23062_00001 C16H18O9 3.11 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 CWVRJTMFETXNAD-NXLLHMKUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) -draft_23062_00002 C17H24O9 3.9 COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 QJVXKWHHAMZTBY-GCPOEHJPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) -draft_23062_00003 C16H18O9 3.92 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 CWVRJTMFETXNAD-JUHZACGLSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) -draft_23062_00004 C27H32O16 4.17 C1=CC(=CC=C1/C=C/C(=C\2/C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3+,14-11+/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s1 IAVUBSCVWHLRGE-UXEKTNMQSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) C-glycosyl compounds (CHEMONTID:0002204) -draft_23062_00005 C10H10O4 5.97 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ KSEBMYQBYZTDHS-HWKANZROSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) -draft_23062_00006 C27H30O16 5.99 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 IKGXIBQEEMLURG-NVPNHPEKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) -draft_23062_00007 C21H20O12 6.12 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 BBFYUPYFXSSMNV-HMGRVEAOSA-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) -draft_23062_00008 C21H20O11 6.28 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 PEFNSGRTCBGNAN-QNDFHXLGSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) -draft_23062_00009 C27H30O15 6.6 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 RTATXGUCZHCSNG-QHWHWDPRSA-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) -draft_23062_00010 C48H52O26 6.67 C1=CC(=CC=C1/C=C/C(=O)C2=C(C3=C(C(C2=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]([C@H]3C5=C(/C(=C(\C=C\C6=CC=C(C=C6)O)/O)/C(=O)C(C5=O)([C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h1-12,22-24,27,30-32,35-40,45-46,49-54,56-66,70-71H,13-15H2/b11-5+,12-6+,25-20-/t22-,23-,24-,27+,30-,31-,32-,35+,36+,37+,38-,39-,40+,45-,46-,47?,48?/m1/s1 NOXZTJVQKYBYAV-PYRQGBHDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Terpene glycosides (CHEMONTID:0002049) Diterpene glycosides (CHEMONTID:0001755) NA (NA) -draft_23062_00011 C27H30O15 6.76 C1[C@H]([C@H]([C@@H]([C@]2(O1)CC3=C(O2)[C@](C(=O)C(=C3O)C(=O)/C=C/C4=CC=C(C=C4)O)([C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O InChI=1S/C27H30O15/c28-8-15-19(34)20(35)21(36)25(41-15)27(39)22(37)16(13(30)6-3-10-1-4-11(29)5-2-10)17(32)12-7-26(42-24(12)27)23(38)18(33)14(31)9-40-26/h1-6,14-15,18-21,23,25,28-29,31-36,38-39H,7-9H2/b6-3+/t14-,15-,18-,19-,20+,21-,23+,25-,26+,27-/m1/s1 NBZIPKJEUVMIGV-OGTJPSRISA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) NA (NA) NA (NA) -draft_23062_00012 C21H20O11 6.86 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 JPUKWEQWGBDDQB-QSOFNFLRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) -draft_23062_00013 C25H24O12 6.92 C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1 KRZBCHWVBQOTNZ-RDJMKVHDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) -draft_23062_00014 C48H82O19 7.09 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)36(58)33(55)27(66-43)20-62-41-37(59)34(56)31(53)25(18-49)64-41)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)35(57)32(54)26(19-50)65-42/h10,22-43,49-61H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41+,42+,43-,45+,46+,47+,48-/m0/s1 YPUHYSBFIMWSEC-OEHDJSDTSA-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) -draft_23062_00015 C48H82O19 7.28 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)35(57)32(54)26(19-50)65-43)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)36(58)33(55)27(66-42)20-62-41-37(59)34(56)31(53)25(18-49)64-41/h10,22-43,49-61H,9,11-20H2,1-8H3 SXNNDEIXKBANEP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00016 C12H16O4 7.49 CCC/C=C\1/C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1 InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11+/m0/s1 DQNGMIQSXNGHOA-JXQVETIVSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isobenzofurans (CHEMONTID:0003408) NA (NA) NA (NA) NA (NA) -draft_23062_00017 C48H82O19 7.5 CC1C[C@@H](C2[C@]1(C3C[C@H](C4[C@@](C3C[C@@H]2O)(CCC(C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)[C@](C)(CCC=C(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O InChI=1S/C48H82O19/c1-20(2)10-9-12-47(7,67-43-39(61)36(58)33(55)28(18-50)64-43)24-14-21(3)48(8)23-16-26(41-45(4,5)30(53)11-13-46(41,6)22(23)15-25(52)31(24)48)62-44-40(37(59)34(56)29(19-51)65-44)66-42-38(60)35(57)32(54)27(17-49)63-42/h10,21-44,49-61H,9,11-19H2,1-8H3/t21?,22?,23?,24-,25-,26+,27+,28+,29+,30?,31?,32+,33+,34+,35-,36-,37-,38+,39+,40+,41?,42-,43-,44+,46+,47-,48+/m0/s1 KVHFYBWKXJPMMM-MGBLTDNXSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00018 C47H80O18 7.68 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,44+,45+,46+,47-/m0/s1 LLPWNQMSUYAGQI-OOSPGMBYSA-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) -draft_23062_00019 C12H16O4 7.9 CCC/C=C\1/C2=C([C@@H]([C@@H](CC2)O)O)C(=O)O1 InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11-/m1/s1 DQNGMIQSXNGHOA-OBEBJBLMSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isobenzofurans (CHEMONTID:0003408) NA (NA) NA (NA) NA (NA) -draft_23062_00020 C30H30O14 7.95 C1=CC(=CC=C1/C=C/C(=C\2/C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C(CC(=O)O)C4=CC=C(C=C4)O)O)/O)O InChI=1S/C30H30O14/c31-12-19-23(37)25(39)26(40)29(44-19)30(43)27(41)21(17(11-20(35)36)14-4-8-16(33)9-5-14)24(38)22(28(30)42)18(34)10-3-13-1-6-15(32)7-2-13/h1-10,17,19,23,25-26,29,31-34,37-40,43H,11-12H2,(H,35,36)/b10-3+,22-18+ UCXUCVMTWJPTSS-BSUGEMKNSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Diarylheptanoids (CHEMONTID:0002650) Linear diarylheptanoids (CHEMONTID:0002651) Curcuminoids (CHEMONTID:0000356) NA (NA) -draft_23062_00021 C42H72O14 8.07 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1 YURJSTAIMNSZAE-HHNZYBFYSA-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) -draft_23062_00022 C48H80O19 8.82 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2([C@H](C=C4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C InChI=1S/C48H80O19/c1-21(2)10-9-13-47(7,67-42-39(61)36(58)33(55)25(19-50)63-42)22-11-15-46(6)31(22)23(52)16-28-45(5)14-12-30(44(3,4)27(45)17-29(53)48(28,46)8)65-43-40(37(59)34(56)26(20-51)64-43)66-41-38(60)35(57)32(54)24(18-49)62-41/h10,17,22-26,28-43,49-61H,9,11-16,18-20H2,1-8H3/t22-,23+,24+,25+,26+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47-,48-/m0/s1 BJTRHGSEMPBIPZ-XZNKTVAQSA-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) -draft_23062_00023 C15H10O6 8.91 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) -draft_23062_00024 C15H10O7 8.93 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) -draft_23062_00025 C48H82O19 9.5 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)63-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(44(3,4)40(45)24(53)17-47(28,46)7)65-43-39(36(59)33(56)27(20-51)64-43)66-41-37(60)34(57)31(54)25(18-49)62-41/h10,22-43,49-61H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,45+,46+,47+,48-/m0/s1 UOJAEODBOCLNBU-GYMUUCMZSA-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) -draft_23062_00026 C64H108O31 9.85 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)C InChI=1S/C64H108O31/c1-25(2)10-9-14-64(8,95-57-49(82)44(77)42(75)33(90-57)24-86-56-50(83)51(43(76)32(21-67)87-56)92-54-47(80)38(71)28(69)22-84-54)26-11-16-63(7)37(26)27(68)18-35-61(5)15-13-36(60(3,4)34(61)12-17-62(35,63)6)91-58-52(45(78)40(73)30(19-65)88-58)94-59-53(46(79)41(74)31(20-66)89-59)93-55-48(81)39(72)29(70)23-85-55/h10,26-59,65-83H,9,11-24H2,1-8H3/t26-,27+,28+,29+,30+,31+,32+,33+,34-,35+,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48+,49+,50+,51-,52+,53+,54-,55-,56+,57-,58-,59-,61-,62+,63+,64-/m0/s1 MYCOIXOUZMKBTK-FPCJEFPRSA-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) -draft_23062_00027 C42H72O14 10.09 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1 UZIOUZHBUYLDHW-XUBRWZAZSA-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) -draft_23062_00028 C59H100O27 10.17 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O)O)O)C InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)40(68)31(83-53)23-79-51-46(74)42(70)39(67)30(82-51)22-78-50-45(73)36(64)27(63)21-77-50)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(44(72)38(66)29(20-61)81-54)85-52-47(75)41(69)37(65)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30+,31+,32-,33+,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50-,51+,52-,53-,54-,56-,57+,58+,59-/m0/s1 IWDYQBDCEDNTDP-BHPIZNGBSA-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) -draft_23062_00029 C15H10O6 10.34 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H IYRMWMYZSQPJKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) -draft_23062_00030 C41H70O13 10.49 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O)C InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36+,38+,39+,40+,41-/m0/s1 FNIRVWPHRMMRQI-PGOMJGFXSA-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) -draft_23062_00031 C59H100O27 10.5 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)O)O)O)O)C InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-46(75)42(71)39(68)31(82-53)23-78-51-47(76)48(40(69)30(21-62)79-51)84-50-44(73)36(65)27(64)22-77-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-54-49(43(72)38(67)29(20-61)81-54)85-52-45(74)41(70)37(66)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3 QUNSGRLNZDSQJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00032 C41H70O13 10.82 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O)C InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36+,38+,39+,40+,41+/m0/s1 FNIRVWPHRMMRQI-RFMRREALSA-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) -draft_23062_00033 C42H72O13 10.89 C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36+,37+,39+,40+,41+,42-/m0/s1 AGBCLJAHARWNLA-GGBIZLPOSA-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) -draft_23062_00034 C54H92O23 10.89 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 GZYPWOGIYAIIPV-JBDTYSNRSA-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) -draft_23062_00035 C36H62O9 11.05 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35+,36-/m0/s1 RAQNTCRNSXYLAH-RFCGZQMISA-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) -draft_23062_00036 C57H94O26 11.14 CC(=CCC[C@@](C)(C1CC[C@@]2([C@@H]1[C@@H](CC3[C@]2(CCC4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62)/t25?,26-,27-,28-,29-,30-,31?,32?,33+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,49-,50+,51+,52+,54+,55-,56-,57+/m1/s1 NTYAVUNEPXGZQJ-KFASRMKASA-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) -draft_23062_00037 C53H90O22 11.25 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)C InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-/m0/s1 JDCPEKQWFDWQLI-LUQKBWBOSA-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) -draft_23062_00038 C36H62O9 11.32 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35+,36+/m0/s1 RAQNTCRNSXYLAH-PQYWRUIPSA-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) -draft_23062_00039 C48H76O19 11.35 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1 NFZYDZXHKFHPGA-QQHDHSITSA-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) -draft_23062_00040 C53H90O22 11.6 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O)C InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1 NODILNFGTFIURN-GZPRDHCNSA-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) -draft_23062_00041 C48H82O18 12.4 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1 RLDVZILFNVRJTL-IWFVLDDISA-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) -draft_23062_00042 C51H84O21 12.67 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-42(65)38(61)35(58)26(20-52)67-45)24-11-16-50(7)34(24)25(54)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)70-46-43(40(63)36(59)27(21-53)68-46)71-44-41(64)39(62)37(60)28(69-44)22-66-33(57)19-32(55)56/h10,24-31,34-46,52-54,58-65H,9,11-22H2,1-8H3,(H,55,56)/t24-,25+,26+,27+,28+,29-,30+,31-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44-,45-,46-,48-,49+,50+,51-/m0/s1 OSXWNRAKZUNVDR-QHEGXUBCSA-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) -draft_23062_00043 C48H82O18 13.16 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)36(56)33(53)26(20-50)63-43)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)37(57)34(54)27(64-42)21-61-41-38(58)35(55)32(52)25(19-49)62-41/h10,23-43,49-60H,9,11-21H2,1-8H3 RRDUCLRMPBYJEE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00044 C41H68O12 14.02 CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)C InChI=1S/C41H68O12/c1-20(2)10-9-11-21(3)22-12-15-40(7)29(22)23(43)16-27-39(6)14-13-28(45)38(4,5)35(39)25(17-41(27,40)8)51-37-34(32(48)31(47)26(18-42)52-37)53-36-33(49)30(46)24(44)19-50-36/h10,22-37,42-49H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24-,25+,26-,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,39-,40-,41-/m1/s1 HXAJCOUXPGZOSR-AILNWJDNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00045 C36H60O8 14.9 CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)C InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10,21-32,37-42H,3,9,11-18H2,1-2,4-8H3/t21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31+,32-,34-,35-,36-/m1/s1 AVXFIVJSCUOFNT-QXPABTKOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00046 C42H72O13 15.38 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 SWIROVJVGRGSPO-JBVRGBGGSA-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) -draft_23062_00047 C42H72O13 16.17 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 RWXIFXNRCLMQCD-JBVRGBGGSA-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) -draft_23062_00048 C42H72O13 16.31 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42+/m0/s1 RWXIFXNRCLMQCD-CZIWJLDFSA-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) -draft_23062_00049 C12H14O2 16.38 CCC/C=C\1/C2=C(C=CCC2)C(=O)O1 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8- IQVQXVFMNOFTMU-FLIBITNWSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isobenzofurans (CHEMONTID:0003408) NA (NA) NA (NA) NA (NA) -draft_23062_00050 C30H52O4 16.59 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1 SHCBCKBYTHZQGZ-CJPZEJHVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Triterpenoids (CHEMONTID:0001553) NA (NA) NA (NA) -draft_23062_00051 C36H62O8 17.34 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 FVIZARNDLVOMSU-IRFFNABBSA-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) -draft_23062_00052 C36H62O8 17.44 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 CKUVNOCSBYYHIS-IRFFNABBSA-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) -draft_23062_00053 C36H62O8 17.54 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36+/m0/s1 CKUVNOCSBYYHIS-SUEBGMEDSA-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) -draft_23062_00054 C24H28O4 18.22 CCC/C=C\1/C2=C([C@H]3[C@@H](CC2)[C@@H]4CC[C@@]3\5C(=C4)C(=O)O/C5=C\CCC)C(=O)O1 InChI=1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3/b18-7-,19-8?/t14-,15+,21-,24+/m1/s1 UBBRXVRQZJSDAK-OPCURMAOSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) diff --git a/processed_data/draft_23062/draft_23062_validation_qspr_outliers.tsv b/processed_data/draft_23062/draft_23062_validation_qspr_outliers.tsv deleted file mode 100644 index 7c7d5abc9..000000000 --- a/processed_data/draft_23062/draft_23062_validation_qspr_outliers.tsv +++ /dev/null @@ -1,4 +0,0 @@ -id error -draft_23062_00021 2.4190262124679762 -draft_23062_00044 2.311514805814289 -draft_23062_00049 5.170954233000872 diff --git a/processed_data/studies.tsv b/processed_data/studies.tsv index d34e1e277..08a41fc5a 100644 --- a/processed_data/studies.tsv +++ b/processed_data/studies.tsv @@ -422,4 +422,4 @@ id name url pmid source method.type comment missing information authors mail 0423 ROASMI_11 10.1016/j.jhazmat.2020.123706 Submitted by Fangyuan Sun column id, temperature, length, particle size Younghun Choi, Ji-Ho Lee, Kyunghyun Kim, Hyunsaing Mun, Naree Park, Junho Jeon 0424 ROASMI_28 10.1016/j.chroma.2012.03.059 Submitted by Fangyuan Sun Imma Ferrer, E. Michael Thurman 0425 ROASMI_70 10.1016/j.jhazmat.2019.121713 Submitted by Fangyuan Sun general flowrate, can be obtained from gradient data Mengling Tang, Yanhui Ao, Peifang Wang, Chao Wang -draft_23062 ROASMI_23 10.1039/c6ra10883k Submitted by Fangyuan Sun Submitted by Fangyuan Sun. Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo +0426 ROASMI_23 10.1039/c6ra10883k Submitted by Fangyuan Sun Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo diff --git a/raw_data/draft_23062/draft_23062_gradient.tsv b/raw_data/0426/0426_gradient.tsv similarity index 100% rename from raw_data/draft_23062/draft_23062_gradient.tsv rename to raw_data/0426/0426_gradient.tsv diff --git a/raw_data/0426/0426_info.tsv b/raw_data/0426/0426_info.tsv new file mode 100644 index 000000000..1d8c80f13 --- /dev/null +++ b/raw_data/0426/0426_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0426 10.1039/c6ra10883k Submitted by Fangyuan Sun Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo ROASMI_23 diff --git a/raw_data/draft_23062/draft_23062_metadata.tsv b/raw_data/0426/0426_metadata.tsv similarity index 89% rename from raw_data/draft_23062/draft_23062_metadata.tsv rename to raw_data/0426/0426_metadata.tsv index c1ba11eef..732a62966 100644 --- a/raw_data/draft_23062/draft_23062_metadata.tsv +++ b/raw_data/0426/0426_metadata.tsv @@ -1,2 +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 -draft_23062 Phenomenex Kinetex XB-C18 L1 100.0 2.1 1.7 35.0 0.3 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.0 5.0 0 0 10.0 90.0 0 0 % % % % +0426 Phenomenex Kinetex XB-C18 L1 100.0 2.1 1.7 35.0 0.3 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.0 5.0 0 0 10.0 90.0 0 0 % % % % diff --git a/raw_data/draft_23062/draft_23062_metadata.yaml b/raw_data/0426/0426_metadata.yaml similarity index 96% rename from raw_data/draft_23062/draft_23062_metadata.yaml rename to raw_data/0426/0426_metadata.yaml index af9eb848a..24f3ac441 100644 --- a/raw_data/draft_23062/draft_23062_metadata.yaml +++ b/raw_data/0426/0426_metadata.yaml @@ -27,4 +27,4 @@ eluent: formic: value: 0.1 unit: '%' -id: draft_23062 +id: '0426' diff --git a/raw_data/0426/0426_rtdata.tsv b/raw_data/0426/0426_rtdata.tsv new file mode 100644 index 000000000..bf08d3d4f --- /dev/null +++ b/raw_data/0426/0426_rtdata.tsv @@ -0,0 +1,55 @@ +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 +0426_00001 3.11 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CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C -draft_23062_00044 14.02 102004610 CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)C -draft_23062_00045 14.9 75412555 CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)C -draft_23062_00046 15.38 9918692 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C -draft_23062_00047 16.17 9918693 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C -draft_23062_00048 16.31 46887680 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C -draft_23062_00049 16.38 5319022 CCC/C=C\1/C2=C(C=CCC2)C(=O)O1 -draft_23062_00050 16.59 11468733 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C -draft_23062_00051 17.34 9852086 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C -draft_23062_00052 17.44 119307 CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C -draft_23062_00053 17.54 54580480 CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C -draft_23062_00054 18.22 70698035 CCC/C=C\1/C2=C([C@H]3[C@@H](CC2)[C@@H]4CC[C@@]3\5C(=C4)C(=O)O/C5=C\CCC)C(=O)O1 diff --git a/raw_data/studies.tsv b/raw_data/studies.tsv index d34e1e277..08a41fc5a 100644 --- a/raw_data/studies.tsv +++ b/raw_data/studies.tsv @@ -422,4 +422,4 @@ id name url pmid source method.type comment missing information authors mail 0423 ROASMI_11 10.1016/j.jhazmat.2020.123706 Submitted by Fangyuan Sun column id, temperature, length, particle size Younghun Choi, Ji-Ho Lee, Kyunghyun Kim, Hyunsaing Mun, Naree Park, Junho Jeon 0424 ROASMI_28 10.1016/j.chroma.2012.03.059 Submitted by Fangyuan Sun Imma Ferrer, E. Michael Thurman 0425 ROASMI_70 10.1016/j.jhazmat.2019.121713 Submitted by Fangyuan Sun general flowrate, can be obtained from gradient data Mengling Tang, Yanhui Ao, Peifang Wang, Chao Wang -draft_23062 ROASMI_23 10.1039/c6ra10883k Submitted by Fangyuan Sun Submitted by Fangyuan Sun. Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo +0426 ROASMI_23 10.1039/c6ra10883k Submitted by Fangyuan Sun Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo