From 7d614cccf411abc0dfb1ea98475285d5a0bfa804 Mon Sep 17 00:00:00 2001 From: Michael Witting Date: Mon, 14 Oct 2024 13:20:05 +0200 Subject: [PATCH] Add dataset dataset_19 (#153) * added dataset dataset_19 * Preprocessing draft_43009 * adapted name, dataset comment [no ci] * [no ci] set IDs for newly submitted datasets: 0398; previously draft_43009 --------- Co-authored-by: David R. Baker a, Barbara Kasprzyk-Hordern Co-authored-by: Github Actions Co-authored-by: Fleming Kretschmer --- .../0398_descriptors_canonical_success.tsv | 51 ++++++++++++++++++ .../0398_descriptors_isomeric_success.tsv | 51 ++++++++++++++++++ ...8_fingerprints_ecfp6_canonical_success.tsv | 51 ++++++++++++++++++ ...98_fingerprints_ecfp6_isomeric_success.tsv | 51 ++++++++++++++++++ ...8_fingerprints_maccs_canonical_success.tsv | 51 ++++++++++++++++++ ...98_fingerprints_maccs_isomeric_success.tsv | 51 ++++++++++++++++++ ...fingerprints_pubchem_canonical_success.tsv | 51 ++++++++++++++++++ ..._fingerprints_pubchem_isomeric_success.tsv | 51 ++++++++++++++++++ processed_data/0398/0398_gradient.tsv | 5 ++ processed_data/0398/0398_info.tsv | 2 + processed_data/0398/0398_metadata.tsv | 2 + processed_data/0398/0398_report_canonical.pdf | Bin 0 -> 13371 bytes processed_data/0398/0398_report_isomeric.pdf | Bin 0 -> 13371 bytes .../0398/0398_rtdata_canonical_success.tsv | 51 ++++++++++++++++++ .../0398/0398_rtdata_isomeric_success.tsv | 51 ++++++++++++++++++ .../0398/0398_validation_qspr_outliers.tsv | 5 ++ processed_data/studies.tsv | 1 + raw_data/0398/0398_gradient.tsv | 5 ++ raw_data/0398/0398_info.tsv | 2 + raw_data/0398/0398_metadata.tsv | 2 + raw_data/0398/0398_metadata.yaml | 30 +++++++++++ raw_data/0398/0398_rtdata.tsv | 51 ++++++++++++++++++ raw_data/0398/0398_rtdata.tsv.old | 51 ++++++++++++++++++ raw_data/studies.tsv | 1 + 24 files changed, 667 insertions(+) create mode 100644 processed_data/0398/0398_descriptors_canonical_success.tsv create mode 100644 processed_data/0398/0398_descriptors_isomeric_success.tsv create mode 100644 processed_data/0398/0398_fingerprints_ecfp6_canonical_success.tsv create mode 100644 processed_data/0398/0398_fingerprints_ecfp6_isomeric_success.tsv create mode 100644 processed_data/0398/0398_fingerprints_maccs_canonical_success.tsv create mode 100644 processed_data/0398/0398_fingerprints_maccs_isomeric_success.tsv create mode 100644 processed_data/0398/0398_fingerprints_pubchem_canonical_success.tsv create mode 100644 processed_data/0398/0398_fingerprints_pubchem_isomeric_success.tsv create mode 100644 processed_data/0398/0398_gradient.tsv create mode 100644 processed_data/0398/0398_info.tsv create mode 100644 processed_data/0398/0398_metadata.tsv create mode 100644 processed_data/0398/0398_report_canonical.pdf create mode 100644 processed_data/0398/0398_report_isomeric.pdf create mode 100644 processed_data/0398/0398_rtdata_canonical_success.tsv create mode 100644 processed_data/0398/0398_rtdata_isomeric_success.tsv create mode 100644 processed_data/0398/0398_validation_qspr_outliers.tsv create mode 100644 raw_data/0398/0398_gradient.tsv create mode 100644 raw_data/0398/0398_info.tsv create mode 100644 raw_data/0398/0398_metadata.tsv create mode 100644 raw_data/0398/0398_metadata.yaml create mode 100644 raw_data/0398/0398_rtdata.tsv create mode 100644 raw_data/0398/0398_rtdata.tsv.old diff --git a/processed_data/0398/0398_descriptors_canonical_success.tsv b/processed_data/0398/0398_descriptors_canonical_success.tsv new file mode 100644 index 000000000..96f685d46 --- /dev/null +++ b/processed_data/0398/0398_descriptors_canonical_success.tsv @@ -0,0 +1,51 @@ +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 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20.49442963809391 22.163001643034793 32.408807407738784 35.82400530715427 33.21101308181211 0.2509391630513098 -0.1467512731104398 0.08282768805503395 -0.11423566651268802 0.05969100906146077 0 3 19.562897999999997 40.497102000000005 diff --git a/processed_data/0398/0398_descriptors_isomeric_success.tsv b/processed_data/0398/0398_descriptors_isomeric_success.tsv new file mode 100644 index 000000000..5fb962b13 --- /dev/null +++ b/processed_data/0398/0398_descriptors_isomeric_success.tsv @@ -0,0 +1,51 @@ +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 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15,26,105,134,144,153,162,176,207,218,222,237,250,259,260,309,347,350,417,505,519,549,550,626,647,666,670,682,687,724,731,757,778,783,788,812,847,855,905,925,929,948,968,980 +0398_00042 45,47,57,96,134,145,153,297,347,396,411,421,468,487,489,505,508,529,550,577,615,635,644,763,788,830,915,948,954,968,994 +0398_00043 1,11,15,23,26,29,42,44,48,71,89,134,141,144,152,153,160,175,185,207,222,224,226,231,234,245,269,283,291,296,322,335,340,347,353,367,373,374,375,391,398,405,423,430,451,461,512,521,524,526,534,540,545,549,550,580,590,592,626,640,642,654,668,672,673,729,730,757,765,772,774,808,819,870,911,948,968,976,977,992 +0398_00044 15,30,52,53,62,66,101,106,107,111,126,133,134,146,153,161,172,175,180,182,236,245,249,292,310,316,341,342,347,357,358,379,398,403,405,412,420,424,451,496,505,506,508,515,524,532,550,582,584,592,593,595,615,631,654,662,686,700,705,709,727,729,734,750,756,786,800,815,817,820,862,892,948,955,962,966,968,969,994,1000,1002,1018,1023 +0398_00045 1,15,64,96,100,134,144,153,160,177,189,196,206,215,245,272,280,289,305,309,346,429,451,454,487,498,542,550,554,561,645,654,655,670,694,714,742,763,773,832,842,844,846,847,850,902,948,968,985,1003,1023 +0398_00046 3,20,44,62,96,125,134,144,145,153,158,207,214,216,221,270,282,294,309,347,350,381,421,427,487,508,521,550,557,588,640,667,670,678,709,727,753,784,791,802,824,847,893,898,905,948,958,968,994,1004 +0398_00047 15,88,96,134,138,145,157,199,201,203,239,242,245,249,277,298,305,335,343,368,376,405,410,417,421,437,453,487,495,506,508,515,522,530,550,559,563,637,638,654,657,662,669,709,710,741,779,792,797,864,867,968,987,989 +0398_00048 15,20,62,67,96,125,134,144,145,153,158,174,178,207,214,216,221,227,270,282,294,347,381,421,427,487,508,516,550,557,588,640,667,678,699,709,727,753,784,791,802,893,898,940,948,958,968,994,998,1004 +0398_00049 20,96,134,144,145,150,153,154,207,214,216,238,275,294,339,421,445,487,508,550,570,635,670,674,678,723,727,784,802,823,839,840,910,911,938,948,968,994,998 +0398_00050 24,36,96,134,138,146,154,182,184,190,220,245,253,254,272,277,329,367,400,405,428,483,487,508,524,550,596,603,612,615,622,654,714,746,748,792,829,872,917,923,929,935,937,948,968,1006 diff --git a/processed_data/0398/0398_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0398/0398_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..00088f0c3 --- /dev/null +++ b/processed_data/0398/0398_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,51 @@ +id bits.on +0398_00001 15,20,29,50,89,94,118,134,266,274,293,445,447,456,464,471,473,504,508,524,626,644,653,686,727,772,789,810,869,874,933,948,968 +0398_00002 15,73,81,89,116,134,175,183,237,272,298,371,380,385,393,405,419,487,524,543,550,585,620,651,666,683,686,725,752,772,928,929,937,948,968 +0398_00003 1,11,15,26,41,42,50,54,89,109,134,159,173,175,222,226,231,253,276,285,291,318,331,332,353,374,401,437,444,461,473,478,496,512,524,534,537,540,550,557,561,592,626,631,640,666,686,713,717,739,764,774,838,891,893,905,936,948,968,970,994,1014 +0398_00004 1,11,15,26,32,42,44,48,72,89,134,151,159,173,218,221,222,226,231,233,253,256,260,291,296,318,332,347,353,374,395,401,444,461,473,482,512,528,534,537,540,550,557,561,592,626,631,634,640,662,717,764,774,869,905,936,959,968,970,1014 +0398_00005 15,20,50,89,118,134,151,242,266,274,293,300,321,326,347,445,464,471,473,504,508,524,549,554,686,727,772,789,810,840,847,864,869,874,933,948,968 +0398_00006 1,11,15,26,42,89,134,140,175,182,191,222,226,231,245,260,267,269,283,291,302,353,373,374,394,398,423,461,485,496,502,508,512,524,534,540,550,555,565,592,595,626,640,666,681,686,718,724,727,774,778,806,830,838,843,853,855,906,940,943,948,951,954,968,1022 +0398_00007 15,73,81,89,116,134,183,245,272,298,332,380,381,385,393,405,419,464,487,508,524,543,550,585,618,651,667,683,686,688,706,725,772,898,905,948,968,1022 +0398_00008 15,62,96,134,145,148,153,175,190,233,270,333,356,421,450,451,487,524,550,586,588,612,662,838,861,888,889,968,972,994,1009,1012 +0398_00009 1,4,11,15,22,26,42,85,87,89,134,175,182,201,222,232,276,285,286,293,318,327,347,353,356,366,387,413,435,441,444,446,461,478,496,497,512,524,534,540,549,550,561,603,606,621,626,637,666,670,686,705,706,709,713,772,778,838,905,936,948,968,989,994,1014,1016 +0398_00010 1,4,11,15,26,41,42,50,54,89,109,134,159,173,175,182,201,222,253,276,285,286,318,331,347,353,374,378,419,437,444,446,461,473,478,496,512,524,534,537,540,549,550,557,561,626,631,666,686,705,709,713,717,739,764,778,838,891,893,905,936,948,968,989,994,1014,1016 +0398_00011 1,4,11,15,26,32,42,44,48,72,89,134,151,159,173,182,201,218,221,222,233,253,256,260,286,296,318,347,353,374,378,395,419,444,446,461,473,482,512,528,534,537,540,549,550,557,561,626,631,634,662,705,709,717,764,778,869,905,936,948,959,968,989,1014,1016 +0398_00012 37,53,82,89,96,134,141,145,167,207,224,390,421,429,481,487,550,601,626,647,802,935,948,956,968 +0398_00013 1,4,11,15,26,42,89,134,140,175,182,191,201,222,245,260,267,269,286,302,347,353,373,394,398,423,452,461,485,496,508,512,524,534,540,549,550,555,565,595,626,666,681,686,705,709,724,727,768,778,806,830,838,843,853,855,898,906,940,943,948,951,954,968,989,1016,1022 +0398_00014 20,79,96,115,134,145,203,207,298,313,410,421,483,487,508,516,550,553,727,802,881,897,898,931,948,968,990,994,998 +0398_00015 53,96,134,145,167,207,208,224,390,421,442,487,516,550,601,626,628,647,694,725,802,891,920,948,956,968,994,998 +0398_00016 13,96,134,145,167,207,257,274,390,421,487,514,516,550,601,617,626,631,647,725,802,891,948,958,968,994,998,1002 +0398_00017 41,88,100,132,134,146,236,240,245,262,319,376,405,422,506,508,524,576,585,603,630,638,662,679,686,715,723,763,778,806,808,948,968,969,982 +0398_00018 15,88,96,134,145,151,157,201,203,245,249,277,299,305,335,343,368,376,405,410,421,437,481,487,495,506,508,515,522,530,550,559,563,654,661,662,669,710,716,741,795,797,840,846,864,867,887,968,975,987 +0398_00019 1,11,15,20,26,41,42,50,54,89,132,134,159,175,222,226,231,275,276,285,291,317,318,331,332,347,353,374,437,444,461,473,478,494,496,507,508,512,516,524,534,540,550,561,592,626,631,640,664,666,686,695,713,727,739,761,762,774,834,838,850,886,891,905,948,968,970,976,982,994,1014 +0398_00020 4,77,134,153,164,181,270,347,356,376,437,481,505,515,549,551,705,706,715,744,778,786,803,913,948,953,968,987 +0398_00021 62,87,96,134,141,145,153,207,230,270,363,421,481,487,550,558,588,676,802,917,948,968,989 +0398_00022 62,96,134,145,153,207,230,270,421,472,487,516,550,558,585,588,592,594,635,802,948,953,968,989,994,998,1020 +0398_00023 15,24,87,91,96,134,141,153,185,207,270,278,281,290,422,445,461,481,496,515,550,642,768,797,802,873,910,917,927,948,968,973,989,1012 +0398_00024 5,15,24,91,134,153,185,189,207,270,278,279,281,286,290,363,400,422,445,461,515,516,550,642,768,797,802,806,873,910,948,968,973,989,994,998,1012 +0398_00025 1,67,134,177,205,245,262,266,311,316,319,377,404,405,422,461,508,524,576,585,603,686,738,803,808,916,944,948,968,969,982,995 +0398_00026 15,24,58,91,134,149,153,185,207,251,270,278,279,281,290,304,363,400,411,422,445,455,461,515,516,550,642,768,797,802,873,910,948,954,968,973,989,994,1012,1019 +0398_00027 15,24,91,134,153,185,207,254,270,278,281,290,309,420,422,445,461,515,516,550,560,636,642,652,768,797,802,873,910,948,953,968,973,989,994,998,1012,1021 +0398_00028 15,24,91,134,141,153,162,185,207,254,270,278,281,290,386,418,422,445,461,481,515,550,642,768,797,839,867,873,879,901,910,948,968,973,989,994,1012 +0398_00029 15,20,89,94,95,96,99,118,134,145,151,185,212,266,272,298,307,345,347,355,359,394,421,445,460,466,478,487,508,524,550,551,580,626,653,677,686,692,709,714,727,729,762,772,849,877,886,897,898,933,948,964,968 +0398_00030 15,20,89,96,107,125,134,145,153,196,233,294,331,356,388,391,413,421,422,443,487,508,534,550,628,661,662,670,715,727,737,772,773,879,883,928,948,968,994,1009 +0398_00031 15,26,89,109,130,134,144,147,153,209,222,237,260,288,332,347,355,361,421,472,473,487,505,515,540,542,549,550,554,556,588,626,670,687,709,733,747,761,772,778,781,802,808,847,855,856,889,905,948,967,968,1010 +0398_00032 1,11,15,20,26,41,42,50,54,89,132,134,159,175,182,201,222,275,276,285,286,309,317,318,320,331,347,353,378,437,444,461,473,476,478,496,507,508,512,516,520,524,534,539,540,550,561,631,641,664,666,686,689,695,705,709,713,727,739,761,762,834,838,850,886,891,905,948,968,976,982,994,1014 +0398_00033 15,20,89,95,96,99,118,134,145,151,212,266,272,298,300,307,310,345,347,352,355,359,394,401,421,430,445,466,478,487,508,524,549,550,551,580,651,686,692,709,714,727,746,762,772,828,849,886,897,898,933,948,964,968,1021 +0398_00034 15,26,89,109,134,147,153,209,222,237,260,288,299,328,347,355,361,421,473,487,505,515,516,540,542,549,550,554,556,571,588,626,687,727,770,772,778,781,802,808,855,856,863,865,889,905,948,967,968,998,1004,1010 +0398_00035 15,20,89,95,96,134,145,151,154,196,212,218,224,237,272,298,300,310,320,345,347,352,355,394,401,421,443,452,487,508,549,550,551,563,570,598,640,662,670,673,714,717,727,738,762,772,849,897,898,948,964,968,1021 +0398_00036 15,20,51,85,89,105,110,111,126,134,143,145,153,207,212,272,323,373,442,443,474,479,487,508,524,529,540,545,550,597,635,654,662,666,670,683,686,707,710,714,727,744,746,747,762,767,778,781,786,797,829,840,852,863,887,896,933,940,948,968,974,975,991,994,1010,1018 +0398_00037 15,20,89,95,96,99,118,134,145,151,153,172,212,266,272,296,298,307,345,347,355,359,394,401,421,430,445,466,478,487,505,508,524,544,550,551,580,623,651,663,686,692,709,714,727,762,772,791,805,828,849,886,897,898,933,948,964,968,994 +0398_00038 4,15,26,56,96,111,134,145,175,181,190,222,237,287,307,353,355,362,382,421,466,487,493,524,540,550,687,788,858,889,901,925,954,962,968,969 +0398_00039 1,2,11,15,19,25,26,32,42,52,81,82,89,114,132,134,139,141,144,155,176,178,186,196,218,222,226,231,233,269,291,317,334,340,346,347,352,353,366,373,374,405,411,439,461,476,511,512,526,534,540,545,549,550,560,592,595,626,640,642,644,662,668,672,757,765,774,775,789,798,819,865,890,892,948,959,968,977 +0398_00040 9,15,20,62,67,79,89,96,119,125,134,137,145,153,175,178,196,270,294,388,391,413,421,422,443,487,508,524,550,588,597,628,661,670,694,715,727,737,772,773,786,792,838,851,879,883,909,917,928,940,948,968,994,1009 +0398_00041 15,26,105,134,144,153,162,176,207,218,222,237,250,259,260,309,347,350,417,505,519,549,550,626,647,666,670,682,687,724,731,757,778,783,788,812,847,855,905,925,929,948,968,980 +0398_00042 45,47,57,96,134,145,153,297,347,396,411,421,468,487,489,505,508,529,550,577,615,635,644,763,788,830,915,948,954,968,994 +0398_00043 1,11,15,26,42,44,58,82,89,113,116,132,134,139,141,144,152,153,160,175,176,185,186,196,209,218,222,226,231,269,291,334,340,347,352,353,366,373,374,394,398,405,430,436,439,461,476,488,511,512,524,526,530,534,540,545,546,549,550,555,560,592,595,626,640,642,644,650,668,672,673,685,765,772,774,789,798,819,847,948,951,968,977 +0398_00044 15,30,52,53,62,66,101,106,107,111,126,133,134,146,153,161,172,175,180,182,236,245,249,292,310,316,341,342,347,357,358,379,398,403,405,412,420,424,451,496,505,506,508,515,524,532,550,582,584,592,593,595,615,631,654,662,686,700,705,709,727,729,734,750,756,786,800,815,817,820,862,892,948,955,962,966,968,969,994,1000,1002,1018,1023 +0398_00045 1,15,64,96,100,134,144,153,160,177,189,196,206,215,245,272,280,289,305,309,346,429,451,454,487,498,542,550,554,561,645,654,655,670,694,714,742,763,773,832,842,844,846,847,850,902,948,968,985,1003,1023 +0398_00046 16,20,62,87,96,134,144,145,153,174,207,209,214,216,221,241,270,282,294,309,347,421,487,508,543,550,588,610,611,640,653,670,678,727,738,753,765,773,784,802,847,893,898,905,918,943,948,959,968,994,1003,1014 +0398_00047 15,88,96,134,138,145,157,199,201,203,239,242,245,249,277,298,305,335,343,368,376,405,410,417,421,437,453,487,495,506,508,515,522,530,550,559,563,637,638,654,657,662,669,709,710,741,779,792,797,864,867,968,987,989 +0398_00048 15,20,62,67,96,125,134,144,145,153,158,174,178,207,214,216,221,227,270,282,294,347,381,421,427,487,508,516,550,557,588,640,667,678,699,709,727,753,784,791,802,893,898,940,948,958,968,994,998,1004 +0398_00049 20,96,134,144,145,150,153,154,207,214,216,238,275,294,339,421,445,487,508,550,570,635,670,674,678,723,727,784,802,823,839,840,910,911,938,948,968,994,998 +0398_00050 24,36,96,134,138,146,154,182,184,190,220,245,253,254,272,277,329,367,400,405,428,483,487,508,524,550,596,603,612,615,622,654,714,746,748,792,829,872,917,923,929,935,937,948,968,1006 diff --git a/processed_data/0398/0398_fingerprints_maccs_canonical_success.tsv b/processed_data/0398/0398_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..0dabce54c --- /dev/null +++ b/processed_data/0398/0398_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,51 @@ +id bits.on +0398_00001 19,50,75,76,83,85,91,93,96,97,98,99,105,108,111,116,121,122,123,128,129,137,139,147,148,154,156,157,158,159,160,161,163,164,165 +0398_00002 62,65,75,80,83,85,86,93,96,98,100,108,111,115,116,118,120,121,122,137,142,147,148,150,153,156,158,160,161,162,163,165 +0398_00003 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,127,128,129,131,137,139,143,144,145,146,147,148,152,153,156,157,158,159,160,161,162,163,164,165 +0398_00004 57,66,72,82,83,91,96,98,99,100,101,104,105,111,112,113,120,121,127,128,129,131,137,139,143,144,145,146,147,151,152,153,156,157,158,159,161,162,163,164,165 +0398_00005 19,50,75,76,83,85,93,96,97,98,99,105,108,111,116,121,122,123,126,128,129,137,147,148,149,154,156,157,158,159,160,161,163,164,165 +0398_00006 57,66,72,75,83,85,86,89,90,91,93,95,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,127,128,129,131,132,137,139,140,143,144,145,146,147,148,152,153,154,156,157,158,159,160,161,162,163,164,165 +0398_00007 62,65,75,80,83,85,92,93,96,98,108,110,111,116,117,120,121,122,127,132,137,142,143,147,148,150,154,156,158,160,161,162,163,164,165 +0398_00008 75,79,82,85,86,91,98,100,104,111,118,120,121,122,129,137,138,142,145,147,148,151,153,155,158,161,162,163,165 +0398_00009 57,66,72,75,83,85,86,90,91,93,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,126,127,128,129,132,137,139,143,144,145,146,147,148,149,152,153,156,157,158,159,160,161,162,163,164,165 +0398_00010 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,126,127,128,129,137,139,143,144,145,146,147,148,149,152,153,156,157,158,159,160,161,162,163,164,165 +0398_00011 57,66,72,82,83,91,93,96,98,99,100,101,104,105,111,112,113,120,121,126,127,128,129,131,137,139,143,144,145,146,147,151,152,153,156,157,158,159,160,161,162,163,164,165 +0398_00012 54,84,95,131,139,151,152,156,157,158,160,161,162,163,164,165 +0398_00013 57,66,72,75,83,85,86,89,90,91,93,95,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,126,127,128,129,132,137,139,140,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0398_00014 93,95,149,151,152,154,156,158,160,161,162,163,164,165 +0398_00015 54,93,95,131,139,149,151,152,156,157,158,160,161,162,163,164,165 +0398_00016 54,93,95,131,139,149,151,152,156,157,158,160,161,162,163,164,165 +0398_00017 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0398_00018 19,62,78,79,80,84,92,95,100,104,105,110,111,117,119,120,121,125,127,131,132,133,135,137,142,143,144,145,151,153,154,156,158,161,162,163,164,165 +0398_00019 57,66,72,75,83,85,86,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,123,126,127,128,129,137,139,140,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0398_00020 72,82,84,89,93,100,104,111,113,126,127,141,143,144,146,147,149,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0398_00021 84,104,111,115,151,155,156,158,160,161,162,163,165 +0398_00022 93,104,111,115,116,149,151,155,156,158,160,161,162,163,165 +0398_00023 28,57,72,83,84,96,104,105,109,111,113,115,120,123,137,144,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00024 28,57,72,83,93,96,104,105,109,111,113,115,116,120,123,137,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00025 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,141,142,143,144,148,149,150,154,156,158,159,160,161,162,163,164,165 +0398_00026 28,57,72,82,83,96,100,104,105,108,109,111,113,114,115,116,120,123,129,137,138,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00027 28,57,72,83,93,96,104,105,109,111,113,114,116,120,123,137,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00028 28,57,72,83,84,96,104,105,109,111,113,114,116,120,123,137,144,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00029 19,75,83,85,89,91,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,139,140,143,145,146,147,148,150,152,154,156,157,158,159,160,161,162,163,164,165 +0398_00030 80,82,85,86,91,92,98,100,104,110,111,114,117,118,121,122,128,129,132,133,135,137,138,142,145,147,148,151,153,154,155,156,158,160,161,162,163,164,165 +0398_00031 62,66,74,85,86,90,91,93,97,100,104,108,112,113,115,118,122,126,127,128,129,132,139,141,143,145,147,148,149,150,152,153,155,157,158,159,160,161,162,163,164,165 +0398_00032 57,66,72,75,83,85,86,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,123,126,127,128,129,136,137,140,141,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0398_00033 19,75,83,85,89,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,140,143,145,146,147,148,149,150,152,154,156,157,158,159,160,161,162,163,164,165 +0398_00034 53,62,66,82,86,90,91,93,97,100,104,108,112,113,115,118,126,127,128,129,131,132,139,143,145,147,149,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0398_00035 19,83,89,90,91,93,96,97,98,104,105,111,121,123,126,127,128,129,132,136,137,140,143,145,146,147,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0398_00036 26,50,65,75,76,80,83,85,86,90,91,92,93,96,97,98,99,100,105,110,111,114,115,116,117,120,121,122,128,129,137,138,141,142,145,148,149,151,153,154,155,156,158,160,161,162,163,164,165 +0398_00037 19,75,83,85,89,93,96,97,98,105,108,109,111,114,116,121,122,123,126,127,128,129,132,136,137,140,143,145,146,147,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0398_00038 62,66,75,85,86,98,100,111,112,118,121,122,128,129,133,137,138,145,147,148,153,156,158,161,162,163,165 +0398_00039 57,66,72,74,82,83,89,90,91,93,96,98,100,101,104,105,108,111,112,113,116,118,120,121,126,127,128,129,131,132,137,139,140,141,143,144,145,146,147,149,150,151,152,153,156,157,158,159,160,161,162,163,164,165 +0398_00040 75,80,85,86,92,98,100,110,111,114,117,118,121,122,125,128,129,132,133,135,137,138,142,145,147,148,153,154,155,156,158,160,161,162,163,164,165 +0398_00041 66,74,85,86,90,91,93,97,100,104,112,113,115,118,122,126,127,128,129,132,139,141,143,145,147,148,149,152,153,155,157,158,159,160,161,162,163,164,165 +0398_00042 29,59,64,67,81,88,102,106,109,112,114,124,125,126,130,145,148,153,155,157,159,160,162,163,164,165 +0398_00043 22,57,66,72,74,75,83,85,86,89,90,91,93,96,98,100,101,105,108,111,112,113,116,118,120,121,122,126,127,128,129,131,132,137,138,139,140,141,143,144,145,146,147,148,149,150,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00044 32,33,38,51,52,55,58,59,60,61,62,64,65,67,73,75,77,79,80,81,83,85,86,88,92,93,94,95,96,97,98,100,102,105,106,108,109,110,111,112,113,114,115,116,117,118,120,121,122,124,125,126,127,129,130,136,137,138,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0398_00045 19,36,50,59,74,76,81,85,86,88,93,99,100,105,111,115,116,122,125,137,138,144,145,147,148,149,153,155,158,160,161,162,163,165 +0398_00046 66,74,85,86,93,97,100,112,114,115,116,122,123,125,126,128,129,132,141,145,148,149,152,153,154,155,157,158,159,160,161,162,163,164,165 +0398_00047 19,24,49,56,62,63,70,71,78,79,80,92,94,95,100,102,104,105,110,111,117,119,120,121,122,124,125,127,130,132,133,135,136,137,142,143,144,145,146,148,151,153,154,156,158,159,161,162,163,164,165 +0398_00048 66,82,86,91,93,97,100,112,114,115,116,123,125,126,128,129,132,141,145,149,151,152,153,154,155,157,158,159,160,161,162,163,164,165 +0398_00049 66,74,85,86,93,108,111,112,114,115,116,122,125,129,132,141,145,148,149,152,154,155,156,158,160,161,162,163,164,165 +0398_00050 38,62,65,75,77,80,85,92,97,98,105,110,113,117,120,121,122,125,127,133,135,137,142,143,144,145,148,149,150,154,156,158,160,161,162,163,164,165 diff --git a/processed_data/0398/0398_fingerprints_maccs_isomeric_success.tsv b/processed_data/0398/0398_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..0dabce54c --- /dev/null +++ b/processed_data/0398/0398_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,51 @@ +id bits.on +0398_00001 19,50,75,76,83,85,91,93,96,97,98,99,105,108,111,116,121,122,123,128,129,137,139,147,148,154,156,157,158,159,160,161,163,164,165 +0398_00002 62,65,75,80,83,85,86,93,96,98,100,108,111,115,116,118,120,121,122,137,142,147,148,150,153,156,158,160,161,162,163,165 +0398_00003 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,127,128,129,131,137,139,143,144,145,146,147,148,152,153,156,157,158,159,160,161,162,163,164,165 +0398_00004 57,66,72,82,83,91,96,98,99,100,101,104,105,111,112,113,120,121,127,128,129,131,137,139,143,144,145,146,147,151,152,153,156,157,158,159,161,162,163,164,165 +0398_00005 19,50,75,76,83,85,93,96,97,98,99,105,108,111,116,121,122,123,126,128,129,137,147,148,149,154,156,157,158,159,160,161,163,164,165 +0398_00006 57,66,72,75,83,85,86,89,90,91,93,95,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,127,128,129,131,132,137,139,140,143,144,145,146,147,148,152,153,154,156,157,158,159,160,161,162,163,164,165 +0398_00007 62,65,75,80,83,85,92,93,96,98,108,110,111,116,117,120,121,122,127,132,137,142,143,147,148,150,154,156,158,160,161,162,163,164,165 +0398_00008 75,79,82,85,86,91,98,100,104,111,118,120,121,122,129,137,138,142,145,147,148,151,153,155,158,161,162,163,165 +0398_00009 57,66,72,75,83,85,86,90,91,93,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,126,127,128,129,132,137,139,143,144,145,146,147,148,149,152,153,156,157,158,159,160,161,162,163,164,165 +0398_00010 57,66,72,75,83,85,86,91,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,126,127,128,129,137,139,143,144,145,146,147,148,149,152,153,156,157,158,159,160,161,162,163,164,165 +0398_00011 57,66,72,82,83,91,93,96,98,99,100,101,104,105,111,112,113,120,121,126,127,128,129,131,137,139,143,144,145,146,147,151,152,153,156,157,158,159,160,161,162,163,164,165 +0398_00012 54,84,95,131,139,151,152,156,157,158,160,161,162,163,164,165 +0398_00013 57,66,72,75,83,85,86,89,90,91,93,95,96,98,100,101,104,105,108,111,112,113,115,116,118,120,121,122,126,127,128,129,132,137,139,140,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0398_00014 93,95,149,151,152,154,156,158,160,161,162,163,164,165 +0398_00015 54,93,95,131,139,149,151,152,156,157,158,160,161,162,163,164,165 +0398_00016 54,93,95,131,139,149,151,152,156,157,158,160,161,162,163,164,165 +0398_00017 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,142,143,144,148,149,150,151,154,156,158,159,160,161,162,163,164,165 +0398_00018 19,62,78,79,80,84,92,95,100,104,105,110,111,117,119,120,121,125,127,131,132,133,135,137,142,143,144,145,151,153,154,156,158,161,162,163,164,165 +0398_00019 57,66,72,75,83,85,86,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,123,126,127,128,129,137,139,140,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0398_00020 72,82,84,89,93,100,104,111,113,126,127,141,143,144,146,147,149,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0398_00021 84,104,111,115,151,155,156,158,160,161,162,163,165 +0398_00022 93,104,111,115,116,149,151,155,156,158,160,161,162,163,165 +0398_00023 28,57,72,83,84,96,104,105,109,111,113,115,120,123,137,144,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00024 28,57,72,83,93,96,104,105,109,111,113,115,116,120,123,137,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00025 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,141,142,143,144,148,149,150,154,156,158,159,160,161,162,163,164,165 +0398_00026 28,57,72,82,83,96,100,104,105,108,109,111,113,114,115,116,120,123,129,137,138,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00027 28,57,72,83,93,96,104,105,109,111,113,114,116,120,123,137,144,149,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00028 28,57,72,83,84,96,104,105,109,111,113,114,116,120,123,137,144,151,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00029 19,75,83,85,89,91,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,139,140,143,145,146,147,148,150,152,154,156,157,158,159,160,161,162,163,164,165 +0398_00030 80,82,85,86,91,92,98,100,104,110,111,114,117,118,121,122,128,129,132,133,135,137,138,142,145,147,148,151,153,154,155,156,158,160,161,162,163,164,165 +0398_00031 62,66,74,85,86,90,91,93,97,100,104,108,112,113,115,118,122,126,127,128,129,132,139,141,143,145,147,148,149,150,152,153,155,157,158,159,160,161,162,163,164,165 +0398_00032 57,66,72,75,83,85,86,93,96,98,99,100,101,105,111,112,113,115,116,120,121,122,123,126,127,128,129,136,137,140,141,143,144,145,146,147,148,149,152,153,154,156,157,158,159,160,161,162,163,164,165 +0398_00033 19,75,83,85,89,93,96,97,98,105,108,111,116,121,122,123,126,127,128,129,132,136,137,140,143,145,146,147,148,149,150,152,154,156,157,158,159,160,161,162,163,164,165 +0398_00034 53,62,66,82,86,90,91,93,97,100,104,108,112,113,115,118,126,127,128,129,131,132,139,143,145,147,149,150,151,152,153,155,157,158,159,160,161,162,163,164,165 +0398_00035 19,83,89,90,91,93,96,97,98,104,105,111,121,123,126,127,128,129,132,136,137,140,143,145,146,147,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +0398_00036 26,50,65,75,76,80,83,85,86,90,91,92,93,96,97,98,99,100,105,110,111,114,115,116,117,120,121,122,128,129,137,138,141,142,145,148,149,151,153,154,155,156,158,160,161,162,163,164,165 +0398_00037 19,75,83,85,89,93,96,97,98,105,108,109,111,114,116,121,122,123,126,127,128,129,132,136,137,140,143,145,146,147,148,149,150,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0398_00038 62,66,75,85,86,98,100,111,112,118,121,122,128,129,133,137,138,145,147,148,153,156,158,161,162,163,165 +0398_00039 57,66,72,74,82,83,89,90,91,93,96,98,100,101,104,105,108,111,112,113,116,118,120,121,126,127,128,129,131,132,137,139,140,141,143,144,145,146,147,149,150,151,152,153,156,157,158,159,160,161,162,163,164,165 +0398_00040 75,80,85,86,92,98,100,110,111,114,117,118,121,122,125,128,129,132,133,135,137,138,142,145,147,148,153,154,155,156,158,160,161,162,163,164,165 +0398_00041 66,74,85,86,90,91,93,97,100,104,112,113,115,118,122,126,127,128,129,132,139,141,143,145,147,148,149,152,153,155,157,158,159,160,161,162,163,164,165 +0398_00042 29,59,64,67,81,88,102,106,109,112,114,124,125,126,130,145,148,153,155,157,159,160,162,163,164,165 +0398_00043 22,57,66,72,74,75,83,85,86,89,90,91,93,96,98,100,101,105,108,111,112,113,116,118,120,121,122,126,127,128,129,131,132,137,138,139,140,141,143,144,145,146,147,148,149,150,152,153,155,156,157,158,159,160,161,162,163,164,165 +0398_00044 32,33,38,51,52,55,58,59,60,61,62,64,65,67,73,75,77,79,80,81,83,85,86,88,92,93,94,95,96,97,98,100,102,105,106,108,109,110,111,112,113,114,115,116,117,118,120,121,122,124,125,126,127,129,130,136,137,138,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0398_00045 19,36,50,59,74,76,81,85,86,88,93,99,100,105,111,115,116,122,125,137,138,144,145,147,148,149,153,155,158,160,161,162,163,165 +0398_00046 66,74,85,86,93,97,100,112,114,115,116,122,123,125,126,128,129,132,141,145,148,149,152,153,154,155,157,158,159,160,161,162,163,164,165 +0398_00047 19,24,49,56,62,63,70,71,78,79,80,92,94,95,100,102,104,105,110,111,117,119,120,121,122,124,125,127,130,132,133,135,136,137,142,143,144,145,146,148,151,153,154,156,158,159,161,162,163,164,165 +0398_00048 66,82,86,91,93,97,100,112,114,115,116,123,125,126,128,129,132,141,145,149,151,152,153,154,155,157,158,159,160,161,162,163,164,165 +0398_00049 66,74,85,86,93,108,111,112,114,115,116,122,125,129,132,141,145,148,149,152,154,155,156,158,160,161,162,163,164,165 +0398_00050 38,62,65,75,77,80,85,92,97,98,105,110,113,117,120,121,122,125,127,133,135,137,142,143,144,145,148,149,150,154,156,158,160,161,162,163,164,165 diff --git a/processed_data/0398/0398_fingerprints_pubchem_canonical_success.tsv b/processed_data/0398/0398_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..08206ac25 --- /dev/null +++ b/processed_data/0398/0398_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,51 @@ +id bits.on +0398_00001 10,11,12,15,19,20,144,146,147,179,184,185,284,285,286,287,309,333,334,339,341,345,346,352,353,366,375,381,391,392,407,417,421,431,435,441,442,444,447,453,465,491,525,536,541,554,557,574,580,581,583,593,600,614,618,620,638,639,641,657,661,668,672,673,679,680,681,684,685,689,690,693,697,699,705 +0398_00002 10,11,12,15,16,144,146,147,179,181,182,256,257,284,285,286,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,431,435,436,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0398_00003 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00004 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,300,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,644,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00005 10,11,12,15,19,20,144,146,147,179,184,185,284,285,286,287,333,334,339,341,345,346,352,353,366,367,375,381,391,392,406,417,421,431,435,441,442,444,447,453,465,491,525,536,541,554,557,574,580,581,583,593,595,600,614,620,638,639,641,657,661,667,672,673,679,680,681,684,685,689,690,693,697,699,705 +0398_00006 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,541,542,543,545,549,553,557,565,566,567,568,571,574,575,579,580,583,585,590,591,593,595,596,600,604,605,606,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,652,656,657,660,661,663,664,665,667,668,669,678,679,680,681,682,683,684,685,687,689,690,691,692,693,694,696,697,698,699,700,701,702,703,704,705,706,708,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,804,819,820,822,825,827 +0398_00007 10,11,12,15,16,19,144,146,147,179,181,182,256,257,284,285,286,287,333,334,339,341,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,705,709,710,711 +0398_00008 10,11,12,15,16,179,180,181,182,186,256,284,285,286,300,333,334,345,346,352,356,357,366,371,372,385,391,392,393,394,417,431,435,442,447,465,471,491,517,521,525,529,541,550,553,557,565,570,571,579,583,585,593,596,600,604,608,609,612,614,619,629,634,635,641,644,657,661,665,669,678,679,680,684,689,709,710,711 +0398_00009 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,633,635,638,641,642,652,656,657,661,663,664,665,667,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00010 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00011 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,300,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,633,635,638,641,642,644,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00012 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0398_00013 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,541,542,543,545,549,553,557,565,566,567,568,571,574,575,579,580,583,585,590,593,595,596,600,604,605,606,607,608,609,614,615,618,619,620,621,627,631,633,635,638,640,641,642,652,656,657,660,661,663,665,667,669,678,679,680,681,682,683,684,685,687,689,690,691,692,693,694,696,697,698,699,700,701,702,703,704,705,706,708,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,804,819,820,822,825,827 +0398_00014 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,393,394,417,421,431,433,435,442,444,447,471,491,494,517,521,525,529,536,537,541,553,554,557,565,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,635,641,644,661,665,669,672,673,678,679,680,684,685,689,693,697,705,709,710,711 +0398_00015 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,407,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,644,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0398_00016 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,407,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,644,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0398_00017 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0398_00018 10,11,12,15,16,19,179,180,186,187,214,219,220,256,258,284,285,286,287,300,333,334,341,345,346,352,353,356,357,366,371,372,377,378,385,391,393,394,417,419,421,431,432,435,438,440,442,443,444,447,450,452,454,465,471,491,496,503,517,521,525,537,539,546,547,550,553,556,557,565,570,571,577,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,729,738,759,792,801,822 +0398_00019 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00020 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,334,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,394,406,417,431,435,442,447,471,477,491,499,521,525,529,542,543,545,549,553,557,565,566,568,571,574,575,576,579,583,585,590,593,595,596,600,604,605,607,608,609,619,620,627,631,635,638,640,641,642,644,652,654,656,661,663,665,667,669,678,679,680,681,684,689,690,691,692,697,699,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0398_00021 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,529,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0398_00022 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0398_00023 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,704,709,710,711,715,736,762,778,799,825 +0398_00024 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0398_00025 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,397,398,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0398_00026 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,657,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0398_00027 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0398_00028 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,704,709,710,711,715,736,762,778,799,825 +0398_00029 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,618,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0398_00030 10,11,12,15,16,19,179,180,181,182,186,256,284,285,286,287,300,333,339,341,345,346,352,353,356,366,371,372,375,377,378,385,391,392,393,394,417,421,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,529,536,541,546,547,550,553,557,565,571,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,644,646,647,657,658,661,665,666,669,678,679,680,684 +0398_00031 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,614,618,619,620,627,635,638,639,641,642,652,656,661,665,667,668,669,678,679,680,681,682,684,689,690,697,698,699,700,709,710,711,713,736,799,819,820 +0398_00032 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,392,406,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,619,620,621,623,627,631,633,635,638,641,642,652,656,657,661,663,665,667,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00033 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0398_00034 10,11,12,15,19,20,179,180,186,187,256,284,285,286,287,300,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,614,618,619,620,627,635,638,639,641,642,644,652,656,661,665,667,668,669,678,679,680,681,682,684,689,690,697,698,699,700,709,710,711,713,736,799,819,820 +0398_00035 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,300,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,393,394,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,529,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,644,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0398_00036 10,11,12,13,15,16,19,144,146,147,179,180,183,184,185,186,193,256,257,258,284,285,286,287,300,333,334,336,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,392,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,581,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,644,646,647,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,738,756,759,780,798,801,819,822 +0398_00037 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0398_00038 10,11,12,13,15,179,180,181,182,186,187,193,256,284,285,286,333,334,337,341,345,346,352,356,357,366,371,372,385,391,392,417,431,435,442,447,465,471,491,517,521,525,541,550,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,629,634,635,641,657,661,665,669,678,679,680,684,689,697,698,709,710,711,713 +0398_00039 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,194,200,207,256,284,285,286,287,300,309,333,334,335,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,644,652,656,657,661,663,664,665,667,668,669,678,679,680,681,682,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00040 10,11,12,13,15,16,19,179,180,181,182,186,187,193,256,258,284,285,286,287,333,334,339,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,541,546,547,550,553,557,565,571,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0398_00041 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,618,619,620,627,635,638,639,641,642,652,656,661,665,667,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,713,715,778 +0398_00042 10,11,12,19,20,31,34,35,179,180,186,187,256,258,284,285,287,294,315,333,345,347,353,354,356,367,371,372,375,384,385,408,412,417,426,435,442,447,457,471,491,517,521,525,532,533,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680 +0398_00043 10,11,12,13,15,19,20,21,116,117,144,150,179,180,181,182,183,186,187,193,194,200,207,256,284,285,286,287,309,333,334,335,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,682,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00044 10,11,12,13,15,16,17,19,20,21,34,144,146,147,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,294,300,301,306,333,334,341,342,345,346,347,352,353,354,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,383,384,385,387,388,390,391,392,393,394,397,400,401,404,406,415,417,419,421,423,431,432,435,438,439,440,442,443,444,447,450,451,452,454,458,460,465,466,468,471,473,477,478,483,484,485,486,488,489,491,494,495,496,497,499,500,505,507,516,517,520,521,522,524,525,528,531,532,533,536,537,539,540,541,542,543,546,548,549,550,553,554,556,557,561,565,566,570,571,573,574,575,577,579,580,581,583,585,586,590,593,594,595,596,597,598,600,601,602,603,604,605,607,608,609,612,614,615,617,619,620,621,622,624,625,627,629,633,634,635,637,638,639,641,642,645,646,648,652,655,656,657,658,661,665,666,667,669,672,674,675,678,679,680,681,684,685,686,689,690,693,699,705,709,710,711,721,737,757,784,800,820 +0398_00045 10,11,12,13,15,34,179,180,186,187,214,220,256,258,284,285,286,294,333,334,345,346,350,352,354,356,357,366,369,371,372,375,384,385,391,392,413,417,431,435,442,447,471,491,501,508,517,521,525,532,533,541,553,557,565,571,579,583,585,587,596,600,604,609,614,619,635,641,659,661,665,669,678,679,680,689,697,698,709,710,711,713,756,758,819,821 +0398_00046 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,333,334,336,338,342,345,346,352,353,356,357,366,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,541,549,553,557,565,571,574,575,579,583,585,593,595,596,600,604,605,609,614,615,619,620,635,638,639,641,642,656,661,665,667,669,678,679,680,681,684,689,690,697,698,699,709,710,711,713 +0398_00047 10,11,12,15,16,19,20,179,180,186,187,214,219,220,256,258,284,285,286,287,300,302,333,334,341,345,346,352,353,356,357,366,371,372,377,378,385,391,393,394,396,402,417,419,421,424,431,432,435,438,440,442,443,444,447,450,452,454,455,456,465,471,491,496,503,515,517,521,525,537,539,546,547,550,553,556,557,559,565,570,571,577,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,729,738,759,792,801,822 +0398_00048 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,300,333,334,336,338,342,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,406,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,541,549,553,557,565,571,574,575,579,583,585,593,595,596,600,604,605,609,614,615,619,620,635,638,639,641,642,644,656,661,665,667,669,678,679,680,681,684,689,690,697,698,699,709,710,711,713 +0398_00049 10,11,12,13,15,19,179,180,186,187,256,258,284,285,286,287,333,334,335,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,392,417,421,431,433,435,442,444,447,471,491,517,521,525,536,541,553,557,565,571,579,580,583,585,593,596,598,600,604,609,614,619,635,641,661,665,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,712,713 +0398_00050 10,11,12,13,15,16,19,179,180,181,182,186,187,193,256,257,258,260,284,285,286,287,333,334,341,345,352,353,356,357,358,359,360,371,372,375,376,377,378,380,382,385,386,387,388,390,391,392,397,398,404,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,488,491,494,496,503,505,507,517,520,521,524,525,531,536,539,540,546,547,550,553,554,556,557,561,565,571,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,614,619,622,624,625,629,634,635,637,641,646,648,655,657,658,661,665,666,669,672,673,674,675,678,679,680,684,685,689,693,705,709,710,711,759,822 diff --git a/processed_data/0398/0398_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0398/0398_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..08206ac25 --- /dev/null +++ b/processed_data/0398/0398_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,51 @@ +id bits.on +0398_00001 10,11,12,15,19,20,144,146,147,179,184,185,284,285,286,287,309,333,334,339,341,345,346,352,353,366,375,381,391,392,407,417,421,431,435,441,442,444,447,453,465,491,525,536,541,554,557,574,580,581,583,593,600,614,618,620,638,639,641,657,661,668,672,673,679,680,681,684,685,689,690,693,697,699,705 +0398_00002 10,11,12,15,16,144,146,147,179,181,182,256,257,284,285,286,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,431,435,436,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0398_00003 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00004 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,300,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,644,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00005 10,11,12,15,19,20,144,146,147,179,184,185,284,285,286,287,333,334,339,341,345,346,352,353,366,367,375,381,391,392,406,417,421,431,435,441,442,444,447,453,465,491,525,536,541,554,557,574,580,581,583,593,595,600,614,620,638,639,641,657,661,667,672,673,679,680,681,684,685,689,690,693,697,699,705 +0398_00006 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,541,542,543,545,549,553,557,565,566,567,568,571,574,575,579,580,583,585,590,591,593,595,596,600,604,605,606,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,652,656,657,660,661,663,664,665,667,668,669,678,679,680,681,682,683,684,685,687,689,690,691,692,693,694,696,697,698,699,700,701,702,703,704,705,706,708,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,804,819,820,822,825,827 +0398_00007 10,11,12,15,16,19,144,146,147,179,181,182,256,257,284,285,286,287,333,334,339,341,345,346,352,353,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,421,431,435,436,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,685,686,689,693,697,705,709,710,711 +0398_00008 10,11,12,15,16,179,180,181,182,186,256,284,285,286,300,333,334,345,346,352,356,357,366,371,372,385,391,392,393,394,417,431,435,442,447,465,471,491,517,521,525,529,541,550,553,557,565,570,571,579,583,585,593,596,600,604,608,609,612,614,619,629,634,635,641,644,657,661,665,669,678,679,680,684,689,709,710,711 +0398_00009 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,633,635,638,641,642,652,656,657,661,663,664,665,667,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00010 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00011 10,11,12,13,15,19,20,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,300,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,565,566,568,571,572,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,633,635,638,641,642,644,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00012 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,394,407,417,431,435,442,447,471,491,517,521,525,529,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,618,619,620,635,638,641,642,644,656,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0398_00013 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,200,256,284,285,286,287,309,333,334,335,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,421,431,433,435,442,444,447,463,471,477,491,499,517,521,525,536,538,541,542,543,545,549,553,557,565,566,567,568,571,574,575,579,580,583,585,590,593,595,596,600,604,605,606,607,608,609,614,615,618,619,620,621,627,631,633,635,638,640,641,642,652,656,657,660,661,663,665,667,669,678,679,680,681,682,683,684,685,687,689,690,691,692,693,694,696,697,698,699,700,701,702,703,704,705,706,708,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,804,819,820,822,825,827 +0398_00014 10,11,12,15,19,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,393,394,417,421,431,433,435,442,444,447,471,491,494,517,521,525,529,536,537,541,553,554,557,565,571,579,580,583,585,593,596,598,600,603,604,608,609,614,619,624,635,641,644,661,665,669,672,673,678,679,680,684,685,689,693,697,705,709,710,711 +0398_00015 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,407,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,644,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0398_00016 10,11,12,15,19,179,180,256,284,285,286,287,300,309,333,334,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,385,391,393,394,407,417,431,435,442,447,471,491,517,521,525,529,541,549,553,557,565,567,571,572,574,575,579,583,585,593,596,600,604,608,609,614,618,619,620,635,638,641,642,644,656,660,661,665,668,669,678,679,680,681,684,689,690,697,699,709,710,711 +0398_00017 10,11,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,300,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0398_00018 10,11,12,15,16,19,179,180,186,187,214,219,220,256,258,284,285,286,287,300,333,334,341,345,346,352,353,356,357,366,371,372,377,378,385,391,393,394,417,419,421,431,432,435,438,440,442,443,444,447,450,452,454,465,471,491,496,503,517,521,525,537,539,546,547,550,553,556,557,565,570,571,577,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,729,738,759,792,801,822 +0398_00019 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,309,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00020 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,334,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,394,406,417,431,435,442,447,471,477,491,499,521,525,529,542,543,545,549,553,557,565,566,568,571,574,575,576,579,583,585,590,593,595,596,600,604,605,607,608,609,619,620,627,631,635,638,640,641,642,644,652,654,656,661,663,665,667,669,678,679,680,681,684,689,690,691,692,697,699,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0398_00021 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,394,417,431,435,442,447,471,491,517,521,525,529,553,557,565,571,579,583,585,593,596,600,604,608,609,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0398_00022 10,11,12,15,179,180,256,284,285,286,300,333,334,339,341,345,346,352,356,357,366,371,372,375,385,391,393,394,417,431,435,442,447,471,491,517,521,525,529,541,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,635,641,644,661,665,669,678,679,680,684,689,697,709,710,711 +0398_00023 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,704,709,710,711,715,736,762,778,799,825 +0398_00024 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0398_00025 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,397,398,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +0398_00026 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,657,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0398_00027 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,391,393,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,614,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,703,704,709,710,711,715,736,762,778,799,825 +0398_00028 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,339,341,342,345,346,352,353,356,357,366,367,368,371,372,375,381,382,383,385,394,406,417,431,435,442,447,471,477,491,499,517,521,525,529,542,543,545,549,553,557,564,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,611,619,620,627,631,635,638,641,642,644,652,656,661,662,663,665,667,669,678,679,680,681,684,689,690,692,697,699,700,704,709,710,711,715,736,762,778,799,825 +0398_00029 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,309,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,407,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,618,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0398_00030 10,11,12,15,16,19,179,180,181,182,186,256,284,285,286,287,300,333,339,341,345,346,352,353,356,366,371,372,375,377,378,385,391,392,393,394,417,421,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,529,536,541,546,547,550,553,557,565,571,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,644,646,647,657,658,661,665,666,669,678,679,680,684 +0398_00031 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,614,618,619,620,627,635,638,639,641,642,652,656,661,665,667,668,669,678,679,680,681,682,684,689,690,697,698,699,700,709,710,711,713,736,799,819,820 +0398_00032 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,190,193,200,256,284,285,286,287,333,334,335,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,382,383,385,391,392,406,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,615,619,620,621,623,627,631,633,635,638,641,642,652,656,657,661,663,665,667,669,678,679,680,681,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00033 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0398_00034 10,11,12,15,19,20,179,180,186,187,256,284,285,286,287,300,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,609,614,618,619,620,627,635,638,639,641,642,644,652,656,661,665,667,668,669,678,679,680,681,682,684,689,690,697,698,699,700,709,710,711,713,736,799,819,820 +0398_00035 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,300,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,393,394,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,529,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,644,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0398_00036 10,11,12,13,15,16,19,144,146,147,179,180,183,184,185,186,193,256,257,258,284,285,286,287,300,333,334,336,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,375,377,378,385,386,387,388,391,392,393,394,397,400,401,404,417,419,421,431,432,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,581,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,644,646,647,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,713,738,756,759,780,798,801,819,822 +0398_00037 10,11,12,13,15,19,20,21,144,146,147,179,180,181,182,186,256,284,285,286,287,333,334,336,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,541,549,553,554,557,565,571,574,575,579,580,581,582,583,585,593,595,596,598,600,604,605,609,614,615,619,620,624,635,638,639,640,641,642,643,656,657,661,665,667,669,672,673,678,679,680,681,684,685,689,690,692,693,696,697,698,699,703,704,705,708,709,710,711 +0398_00038 10,11,12,13,15,179,180,181,182,186,187,193,256,284,285,286,333,334,337,341,345,346,352,356,357,366,371,372,385,391,392,417,431,435,442,447,465,471,491,517,521,525,541,550,553,557,565,571,579,583,585,593,596,600,604,608,609,614,619,629,634,635,641,657,661,665,669,678,679,680,684,689,697,698,709,710,711,713 +0398_00039 10,11,12,13,15,19,20,21,144,150,179,180,181,182,183,186,187,193,194,200,207,256,284,285,286,287,300,309,333,334,335,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,393,394,406,407,417,431,435,442,447,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,644,652,656,657,661,663,664,665,667,668,669,678,679,680,681,682,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00040 10,11,12,13,15,16,19,179,180,181,182,186,187,193,256,258,284,285,286,287,333,334,339,341,345,346,352,353,356,357,366,371,372,375,377,378,385,391,392,417,421,431,435,438,440,442,444,447,450,452,465,471,491,496,503,517,521,525,536,541,546,547,550,553,557,565,571,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,646,647,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +0398_00041 10,11,12,13,15,19,20,179,180,186,187,256,284,285,286,287,309,333,334,336,338,342,345,346,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,549,553,557,565,566,571,574,575,579,583,585,590,593,595,596,600,604,605,607,608,609,614,618,619,620,627,635,638,639,641,642,652,656,661,665,667,669,678,679,680,681,684,689,690,697,698,699,700,709,710,711,713,715,778 +0398_00042 10,11,12,19,20,31,34,35,179,180,186,187,256,258,284,285,287,294,315,333,345,347,353,354,356,367,371,372,375,384,385,408,412,417,426,435,442,447,457,471,491,517,521,525,532,533,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680 +0398_00043 10,11,12,13,15,19,20,21,116,117,144,150,179,180,181,182,183,186,187,193,194,200,207,256,284,285,286,287,309,333,334,335,336,338,339,340,341,342,345,346,347,352,353,356,357,366,367,371,372,375,382,383,385,391,392,406,407,417,431,435,442,447,471,477,491,499,517,521,525,541,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,593,595,596,600,604,605,607,608,609,614,615,618,619,620,621,627,631,632,633,635,638,640,641,642,652,656,657,661,663,664,665,667,668,669,678,679,680,681,682,683,684,689,690,691,692,697,698,699,700,701,702,703,704,709,710,711,712,713,715,736,756,757,762,777,778,780,798,799,801,819,820,822,825 +0398_00044 10,11,12,13,15,16,17,19,20,21,34,144,146,147,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,294,300,301,306,333,334,341,342,345,346,347,352,353,354,356,357,358,359,360,366,367,371,372,375,376,377,378,380,382,383,384,385,387,388,390,391,392,393,394,397,400,401,404,406,415,417,419,421,423,431,432,435,438,439,440,442,443,444,447,450,451,452,454,458,460,465,466,468,471,473,477,478,483,484,485,486,488,489,491,494,495,496,497,499,500,505,507,516,517,520,521,522,524,525,528,531,532,533,536,537,539,540,541,542,543,546,548,549,550,553,554,556,557,561,565,566,570,571,573,574,575,577,579,580,581,583,585,586,590,593,594,595,596,597,598,600,601,602,603,604,605,607,608,609,612,614,615,617,619,620,621,622,624,625,627,629,633,634,635,637,638,639,641,642,645,646,648,652,655,656,657,658,661,665,666,667,669,672,674,675,678,679,680,681,684,685,686,689,690,693,699,705,709,710,711,721,737,757,784,800,820 +0398_00045 10,11,12,13,15,34,179,180,186,187,214,220,256,258,284,285,286,294,333,334,345,346,350,352,354,356,357,366,369,371,372,375,384,385,391,392,413,417,431,435,442,447,471,491,501,508,517,521,525,532,533,541,553,557,565,571,579,583,585,587,596,600,604,609,614,619,635,641,659,661,665,669,678,679,680,689,697,698,709,710,711,713,756,758,819,821 +0398_00046 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,333,334,336,338,342,345,346,352,353,356,357,366,371,372,375,381,385,391,392,406,417,421,431,435,441,442,444,447,453,471,491,517,521,525,536,541,549,553,557,565,571,574,575,579,583,585,593,595,596,600,604,605,609,614,615,619,620,635,638,639,641,642,656,661,665,667,669,678,679,680,681,684,689,690,697,698,699,709,710,711,713 +0398_00047 10,11,12,15,16,19,20,179,180,186,187,214,219,220,256,258,284,285,286,287,300,302,333,334,341,345,346,352,353,356,357,366,371,372,377,378,385,391,393,394,396,402,417,419,421,424,431,432,435,438,440,442,443,444,447,450,452,454,455,456,465,471,491,496,503,515,517,521,525,537,539,546,547,550,553,556,557,559,565,570,571,577,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,634,635,641,644,646,657,658,661,665,666,669,678,679,680,684,689,697,698,709,710,711,729,738,759,792,801,822 +0398_00048 10,11,12,13,15,19,20,179,180,186,187,256,258,284,285,286,287,300,333,334,336,338,342,345,346,352,353,356,357,366,371,372,375,381,385,391,393,394,406,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,541,549,553,557,565,571,574,575,579,583,585,593,595,596,600,604,605,609,614,615,619,620,635,638,639,641,642,644,656,661,665,667,669,678,679,680,681,684,689,690,697,698,699,709,710,711,713 +0398_00049 10,11,12,13,15,19,179,180,186,187,256,258,284,285,286,287,333,334,335,339,341,342,345,346,352,353,356,357,366,371,372,375,385,391,392,417,421,431,433,435,442,444,447,471,491,517,521,525,536,541,553,557,565,571,579,580,583,585,593,596,598,600,604,609,614,619,635,641,661,665,669,678,679,680,684,685,686,689,693,697,698,705,709,710,711,712,713 +0398_00050 10,11,12,13,15,16,19,179,180,181,182,186,187,193,256,257,258,260,284,285,286,287,333,334,341,345,352,353,356,357,358,359,360,371,372,375,376,377,378,380,382,385,386,387,388,390,391,392,397,398,404,417,419,421,431,432,435,438,439,440,442,443,444,447,450,451,452,454,465,471,473,483,485,488,491,494,496,503,505,507,517,520,521,524,525,531,536,539,540,546,547,550,553,554,556,557,561,565,571,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,614,619,622,624,625,629,634,635,637,641,646,648,655,657,658,661,665,666,669,672,673,674,675,678,679,680,684,685,689,693,705,709,710,711,759,822 diff --git a/processed_data/0398/0398_gradient.tsv b/processed_data/0398/0398_gradient.tsv new file mode 100644 index 000000000..fe1a2a1cf --- /dev/null +++ b/processed_data/0398/0398_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.04 100 0 +17 0.04 41.3 58.7 +17.2 0.04 0 100 +20.2 0.04 0 100 diff --git a/processed_data/0398/0398_info.tsv b/processed_data/0398/0398_info.tsv new file mode 100644 index 000000000..c5eee1da6 --- /dev/null +++ b/processed_data/0398/0398_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0398 10.1016/j.chroma.2011.01.060 Submitted by Fangyuan Sun David R. Baker a, Barbara Kasprzyk-Hordern ROASMI_19 diff --git a/processed_data/0398/0398_metadata.tsv b/processed_data/0398/0398_metadata.tsv new file mode 100644 index 000000000..93b14c403 --- /dev/null +++ b/processed_data/0398/0398_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D +0398 Waters XBridge BEH C18 L1 150 1 1.7 30 0.04 1.875 79.7 20 0 0 0 0 0 0 0 0 0.3 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99.7 0 0 0 0 0 0 0 0 0.3 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 100 0 0 diff --git a/processed_data/0398/0398_report_canonical.pdf b/processed_data/0398/0398_report_canonical.pdf new file mode 100644 index 0000000000000000000000000000000000000000..820419287e7bf354495842db691e3e57c89d08d4 GIT 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Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) N-alkylpyrrolidines (CHEMONTID:0003449) NA (NA) NA (NA) +0398_00002 C10H14N2 3.3 CN1CCCC1C2=CN=CC=C2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 SNICXCGAKADSCV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) +0398_00003 C17H19NO3 3.5 CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3 BQJCRHHNABKAKU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00004 C16H17NO3 3.5 C1CNC2CC3=C4C15C2C=CC(C5OC4=C(C=C3)O)O InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2 ONBWJWYUHXVEJS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00005 C10H15NO2 3.6 CN1C2CCC1C(=CC2)C(=O)OC InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3 MPSNEAHFGOEKBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) N-alkylpyrrolidines (CHEMONTID:0003449) NA (NA) NA (NA) +0398_00006 C17H19NO4 3.6 CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3 UQCNKQCJZOAFTQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0398_00007 C10H12N2O 3.6 CN1C(CCC1=O)C2=CN=CC=C2 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 UIKROCXWUNQSPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) +0398_00008 C11H16N2 4.3 C1CN(CCN1)CC2=CC=CC=C2 InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 IQXXEPZFOOTTBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylmethylamines (CHEMONTID:0000185) NA (NA) NA (NA) +0398_00009 C18H23NO3 4.6 CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3 RBOXVHNMENFORY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00010 C18H21NO3 4.8 CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 OROGSEYTTFOCAN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00011 C17H19NO3 5.1 COC1=C2C3=C(CC4C5C3(CCN4)C(O2)C(C=C5)O)C=C1 InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3 HKOIXWVRNLGFOR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00012 C9H13NO 5.2 CC(C(C1=CC=CC=C1)O)N InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 DLNKOYKMWOXYQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0398_00013 C18H21NO4 5.4 CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 BRUQQQPBMZOVGD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0398_00014 C10H13NO 5.6 CC(C(=O)C1=CC=CC=C1)NC InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3 LPLLVINFLBSFRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0398_00015 C10H15NO 5.9 CC(C(C1=CC=CC=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3 KWGRBVOPPLSCSI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0398_00016 C10H15NO 5.9 CC(C(C1=CC=CC=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3 KWGRBVOPPLSCSI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0398_00017 C7H8N4O2 6.1 CN1C=NC2=C1C(=O)N(C(=O)N2)C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) QUNWUDVFRNGTCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0398_00018 C15H13N3O 6.2 C1C(=O)NC2=C(C=C(C=C2)N)C(=N1)C3=CC=CC=C3 InChI=1S/C15H13N3O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9,16H2,(H,18,19) OYOUQHVDCKOOAL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodiazepines (CHEMONTID:0000295) 1,4-benzodiazepines (CHEMONTID:0004097) NA (NA) NA (NA) +0398_00019 C19H21NO4 6.4 CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3 JJGYGPZNTOPXGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00020 C11H17NO3 7 COC1=CC(=CC(=C1OC)OC)CCN InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3 RHCSKNNOAZULRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0398_00021 C9H13N 7.5 CC(CC1=CC=CC=C1)N InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 KWTSXDURSIMDCE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0398_00022 C10H15N 7.9 CC(CC1=CC=CC=C1)NC InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 MYWUZJCMWCOHBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0398_00023 C10H13NO2 8.1 CC(CC1=CC2=C(C=C1)OCO2)N InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 NGBBVGZWCFBOGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0398_00024 C11H15NO2 8.3 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 SHXWCVYOXRDMCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0398_00025 C8H10N4O2 9 CN1C=NC2=C1C(=O)N(C(=O)N2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0398_00026 C12H17NO2 9.4 CCNC(C)CC1=CC2=C(C=C1)OCO2 InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 PVXVWWANJIWJOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0398_00027 C12H17NO2 10.3 CCC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C12H17NO2/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7,10,13H,3,6,8H2,1-2H3 USWVWJSAJAEEHQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0398_00028 C11H15NO2 10.3 CCC(CC1=CC2=C(C=C1)OCO2)N InChI=1S/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3 VHMRXGAIDDCGDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0398_00029 C16H19NO4 10.7 CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) GVGYEFKIHJTNQZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0398_00030 C14H20N2O 11 CCC(=O)N(C1CCNCC1)C2=CC=CC=C2 InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3 PMCBDBWCQQBSRJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Anilides (CHEMONTID:0000285) NA (NA) NA (NA) +0398_00031 C16H25NO2 11.4 CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3 TVYLLZQTGLZFBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0398_00032 C21H23NO5 11.4 CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3 GVGLGOZIDCSQPN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00033 C17H21NO4 11.8 CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 ZPUCINDJVBIVPJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0398_00034 C15H23NO2 12.5 CNCC1CCCCC1(C2=CC(=CC=C2)OC)O InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 VUMQHLSPUAFKKK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0398_00035 C16H19NO4 12.8 COC(=O)C1C2CCC(N2)CC1OC(=O)C3=CC=CC=C3 InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3 AYDBLCSLKNTEJL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0398_00036 C20H25N3O 13.8 CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3 VAYOSLLFUXYJDT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) NA (NA) NA (NA) +0398_00037 C18H23NO4 13.9 CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3 NMPOSNRHZIWLLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0398_00038 C17H25N 14.7 C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 JTJMJGYZQZDUJJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0398_00039 C25H35NO4 15.2 CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)O)O4)OC)O InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3 YOYLLRBMGQRFTN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0398_00040 C22H28N2O 15.3 CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 PJMPHNIQZUBGLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Fentanyls (CHEMONTID:0000372) NA (NA) NA (NA) +0398_00041 C17H27NO2 15.4 CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 PNVNVHUZROJLTJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0398_00042 C14H15O2PS2 16.7 CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2 InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3 AWZOLILCOUMRDG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0398_00043 C29H41NO4 17.3 CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3 RMRJXGBAOAMLHD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0398_00044 C22H30N6O4S 18.8 CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) BNRNXUUZRGQAQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0398_00045 C19H21NS 19.2 CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31 InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 PHTUQLWOUWZIMZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiepins (CHEMONTID:0000231) Dibenzothiepins (CHEMONTID:0000232) NA (NA) NA (NA) +0398_00046 C22H29NO2 19.6 CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3 XLMALTXPSGQGBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0398_00047 C15H11N3O3 19.8 C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) KJONHKAYOJNZEC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodiazepines (CHEMONTID:0000295) 1,4-benzodiazepines (CHEMONTID:0004097) NA (NA) NA (NA) +0398_00048 C21H27NO2 20.1 CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CNC InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3 IKACRWYHQXOSGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0398_00049 C21H27NO 20.2 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 USSIQXCVUWKGNF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0398_00050 C16H14N2O 20.2 CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3 JEYCTXHKTXCGPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazanaphthalenes (CHEMONTID:0004788) Benzodiazines (CHEMONTID:0004789) Quinazolines (CHEMONTID:0000485) NA (NA) diff --git a/processed_data/0398/0398_rtdata_isomeric_success.tsv b/processed_data/0398/0398_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..240bd0e67 --- /dev/null +++ b/processed_data/0398/0398_rtdata_isomeric_success.tsv @@ -0,0 +1,51 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0398_00001 C9H13NO2 3 CN1[C@H]2CC[C@@H]1C(=CC2)C(=O)O InChI=1S/C9H13NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h4,6,8H,2-3,5H2,1H3,(H,11,12)/t6-,8-/m1/s1 HZGRVVUQEIBCMS-HTRCEHHLSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) N-alkylpyrrolidines (CHEMONTID:0003449) NA (NA) NA (NA) +0398_00002 C10H14N2 3.3 CN1CCC[C@H]1C2=CN=CC=C2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 SNICXCGAKADSCV-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) +0398_00003 C17H19NO3 3.5 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 BQJCRHHNABKAKU-KBQPJGBKSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00004 C16H17NO3 3.5 C1CN[C@@H]2CC3=C4[C@@]15[C@H]2C=C[C@@H]([C@@H]5OC4=C(C=C3)O)O InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1 ONBWJWYUHXVEJS-ZTYRTETDSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00005 C10H15NO2 3.6 CN1[C@H]2CC[C@@H]1C(=CC2)C(=O)OC InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3/t7-,9-/m1/s1 MPSNEAHFGOEKBI-VXNVDRBHSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) N-alkylpyrrolidines (CHEMONTID:0003449) NA (NA) NA (NA) +0398_00006 C17H19NO4 3.6 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1 UQCNKQCJZOAFTQ-ISWURRPUSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0398_00007 C10H12N2O 3.6 CN1[C@@H](CCC1=O)C2=CN=CC=C2 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 UIKROCXWUNQSPJ-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) +0398_00008 C11H16N2 4.3 C1CN(CCN1)CC2=CC=CC=C2 InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2 IQXXEPZFOOTTBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylmethylamines (CHEMONTID:0000185) NA (NA) NA (NA) +0398_00009 C18H23NO3 4.6 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)O InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 RBOXVHNMENFORY-DNJOTXNNSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00010 C18H21NO3 4.8 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 OROGSEYTTFOCAN-DNJOTXNNSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00011 C17H19NO3 5.1 COC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4)[C@@H](O2)[C@H](C=C5)O)C=C1 InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10-,11+,12-,16-,17-/m0/s1 HKOIXWVRNLGFOR-KOFBORESSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00012 C9H13NO 5.2 C[C@H]([C@H](C1=CC=CC=C1)O)N InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1 DLNKOYKMWOXYQA-VXNVDRBHSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0398_00013 C18H21NO4 5.4 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1 BRUQQQPBMZOVGD-XFKAJCMBSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0398_00014 C10H13NO 5.6 CC(C(=O)C1=CC=CC=C1)NC InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3 LPLLVINFLBSFRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +0398_00015 C10H15NO 5.9 C[C@@H]([C@H](C1=CC=CC=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1 KWGRBVOPPLSCSI-WCBMZHEXSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0398_00016 C10H15NO 5.9 C[C@@H]([C@@H](C1=CC=CC=C1)O)NC InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 KWGRBVOPPLSCSI-WPRPVWTQSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +0398_00017 C7H8N4O2 6.1 CN1C=NC2=C1C(=O)N(C(=O)N2)C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) QUNWUDVFRNGTCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0398_00018 C15H13N3O 6.2 C1C(=O)NC2=C(C=C(C=C2)N)C(=N1)C3=CC=CC=C3 InChI=1S/C15H13N3O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9,16H2,(H,18,19) OYOUQHVDCKOOAL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodiazepines (CHEMONTID:0000295) 1,4-benzodiazepines (CHEMONTID:0004097) NA (NA) NA (NA) +0398_00019 C19H21NO4 6.4 CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 JJGYGPZNTOPXGV-SSTWWWIQSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00020 C11H17NO3 7 COC1=CC(=CC(=C1OC)OC)CCN InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3 RHCSKNNOAZULRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) NA (NA) NA (NA) +0398_00021 C9H13N 7.5 CC(CC1=CC=CC=C1)N InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 KWTSXDURSIMDCE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0398_00022 C10H15N 7.9 C[C@@H](CC1=CC=CC=C1)NC InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 MYWUZJCMWCOHBA-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenethylamines (CHEMONTID:0000186) Amphetamines and derivatives (CHEMONTID:0000188) NA (NA) +0398_00023 C10H13NO2 8.1 CC(CC1=CC2=C(C=C1)OCO2)N InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 NGBBVGZWCFBOGO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0398_00024 C11H15NO2 8.3 CC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 SHXWCVYOXRDMCX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0398_00025 C8H10N4O2 9 CN1C=NC2=C1C(=O)N(C(=O)N2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +0398_00026 C12H17NO2 9.4 CCNC(C)CC1=CC2=C(C=C1)OCO2 InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 PVXVWWANJIWJOO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0398_00027 C12H17NO2 10.3 CCC(CC1=CC2=C(C=C1)OCO2)NC InChI=1S/C12H17NO2/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7,10,13H,3,6,8H2,1-2H3 USWVWJSAJAEEHQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0398_00028 C11H15NO2 10.3 CCC(CC1=CC2=C(C=C1)OCO2)N InChI=1S/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3 VHMRXGAIDDCGDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodioxoles (CHEMONTID:0000296) NA (NA) NA (NA) NA (NA) +0398_00029 C16H19NO4 10.7 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 GVGYEFKIHJTNQZ-RFQIPJPRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0398_00030 C14H20N2O 11 CCC(=O)N(C1CCNCC1)C2=CC=CC=C2 InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3 PMCBDBWCQQBSRJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Anilides (CHEMONTID:0000285) NA (NA) NA (NA) +0398_00031 C16H25NO2 11.4 CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 TVYLLZQTGLZFBW-ZBFHGGJFSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0398_00032 C21H23NO5 11.4 CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1 GVGLGOZIDCSQPN-PVHGPHFFSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Morphinans (CHEMONTID:0000058) NA (NA) NA (NA) NA (NA) +0398_00033 C17H21NO4 11.8 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 ZPUCINDJVBIVPJ-LJISPDSOSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0398_00034 C15H23NO2 12.5 CNC[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3/t13-,15+/m1/s1 VUMQHLSPUAFKKK-HIFRSBDPSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0398_00035 C16H19NO4 12.8 COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1OC(=O)C3=CC=CC=C3 InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12+,13-,14+/m0/s1 AYDBLCSLKNTEJL-RFQIPJPRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0398_00036 C20H25N3O 13.8 CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1 VAYOSLLFUXYJDT-RDTXWAMCSA-N Organic compounds (CHEMONTID:0000000) Alkaloids and derivatives (CHEMONTID:0000279) Ergoline and derivatives (CHEMONTID:0002679) Lysergic acids and derivatives (CHEMONTID:0002680) NA (NA) NA (NA) +0398_00037 C18H23NO4 13.9 CCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3 InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1 NMPOSNRHZIWLLL-XUWVNRHRSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +0398_00038 C17H25N 14.7 C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 JTJMJGYZQZDUJJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Aralkylamines (CHEMONTID:0003899) NA (NA) +0398_00039 C25H35NO4 15.2 C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN[C@@H]3CC6=C5C(=C(C=C6)O)O4)OC)(C(C)(C)C)O InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25-/m1/s1 YOYLLRBMGQRFTN-IOMBULRVSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0398_00040 C22H28N2O 15.3 CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3 PJMPHNIQZUBGLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Fentanyls (CHEMONTID:0000372) NA (NA) NA (NA) +0398_00041 C17H27NO2 15.4 CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 PNVNVHUZROJLTJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) Anisoles (CHEMONTID:0000138) NA (NA) NA (NA) +0398_00042 C14H15O2PS2 16.7 CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2 InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3 AWZOLILCOUMRDG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) NA (NA) NA (NA) NA (NA) +0398_00043 C29H41NO4 17.3 C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1 RMRJXGBAOAMLHD-IHFGGWKQSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +0398_00044 C22H30N6O4S 18.8 CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) BNRNXUUZRGQAQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0398_00045 C19H21NS 19.2 CN(C)CC/C=C\1/C2=CC=CC=C2CSC3=CC=CC=C31 InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11- PHTUQLWOUWZIMZ-BOPFTXTBSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiepins (CHEMONTID:0000231) Dibenzothiepins (CHEMONTID:0000232) NA (NA) NA (NA) +0398_00046 C22H29NO2 19.6 CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1 XLMALTXPSGQGBX-GCJKJVERSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0398_00047 C15H11N3O3 19.8 C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) KJONHKAYOJNZEC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzodiazepines (CHEMONTID:0000295) 1,4-benzodiazepines (CHEMONTID:0004097) NA (NA) NA (NA) +0398_00048 C21H27NO2 20.1 CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CNC InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3 IKACRWYHQXOSGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Stilbenes (CHEMONTID:0000253) NA (NA) NA (NA) NA (NA) +0398_00049 C21H27NO 20.2 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 USSIQXCVUWKGNF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) NA (NA) NA (NA) +0398_00050 C16H14N2O 20.2 CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3 JEYCTXHKTXCGPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazanaphthalenes (CHEMONTID:0004788) Benzodiazines (CHEMONTID:0004789) Quinazolines (CHEMONTID:0000485) NA (NA) diff --git a/processed_data/0398/0398_validation_qspr_outliers.tsv b/processed_data/0398/0398_validation_qspr_outliers.tsv new file mode 100644 index 000000000..441114f59 --- /dev/null +++ b/processed_data/0398/0398_validation_qspr_outliers.tsv @@ -0,0 +1,5 @@ +id error +0398_00008 6.345095842806036 +0398_00018 9.863570788756078 +0398_00047 9.230005734744198 +0398_00050 10.324998908698689 diff --git a/processed_data/studies.tsv b/processed_data/studies.tsv index e237ba286..69749794f 100644 --- a/processed_data/studies.tsv +++ b/processed_data/studies.tsv @@ -394,3 +394,4 @@ id name url pmid source method.type comment missing information authors mail 0395 ST001610 Submitted from Fangyuan Sun. Dr. Xiaozhuo Chen 0396 ROASMI_55 10.1016/j.chroma.2013.03.006 Submitted by Fangyuan Sun Alessandro Musenga, David A. Cowan 0397 ROASMI_68 10.1016/j.phytochem.2014.10.005 Submitted by Fangyuan Sun Philippe J. Eugster, Julien Boccard, Benjamin Debrus, Lise Bréant, Jean-Luc Wolfender, Sophie Martel, Pierre-Alain Carrupt +0398 ROASMI_19 10.1016/j.chroma.2011.01.060 Submitted by Fangyuan Sun David R. Baker a, Barbara Kasprzyk-Hordern diff --git a/raw_data/0398/0398_gradient.tsv b/raw_data/0398/0398_gradient.tsv new file mode 100644 index 000000000..fe1a2a1cf --- /dev/null +++ b/raw_data/0398/0398_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.04 100 0 +17 0.04 41.3 58.7 +17.2 0.04 0 100 +20.2 0.04 0 100 diff --git a/raw_data/0398/0398_info.tsv b/raw_data/0398/0398_info.tsv new file mode 100644 index 000000000..c5eee1da6 --- /dev/null +++ b/raw_data/0398/0398_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0398 10.1016/j.chroma.2011.01.060 Submitted by Fangyuan Sun David R. Baker a, Barbara Kasprzyk-Hordern ROASMI_19 diff --git a/raw_data/0398/0398_metadata.tsv b/raw_data/0398/0398_metadata.tsv new file mode 100644 index 000000000..e0bd717a5 --- /dev/null +++ b/raw_data/0398/0398_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit +0398 Waters XBridge BEH C18 L1 150.0 1.0 1.7 30.0 0.04 79.7 20 0 0 0 0 0 0 0 0.0 0.3 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99.7 0 0 0 0 0 0 0 0.0 0.3 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0 0.0 0 0 0.0 100.0 0 0 % % % % diff --git a/raw_data/0398/0398_metadata.yaml b/raw_data/0398/0398_metadata.yaml new file mode 100644 index 000000000..ee43d83f8 --- /dev/null +++ b/raw_data/0398/0398_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Waters XBridge BEH C18 + id: 1 + temperature: 30 + flowrate: 0.04 + usp.code: L1 + length: 150 + particle.size: '1.7' +eluent: + A: + h2o: + value: 79.7 + unit: '%' + meoh: + value: 20 + unit: '%' + acetic: + value: 0.3 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + meoh: + value: 99.7 + unit: '%' + acetic: + value: 0.3 + unit: '%' +id: '0398' diff --git a/raw_data/0398/0398_rtdata.tsv b/raw_data/0398/0398_rtdata.tsv new file mode 100644 index 000000000..19ecfee4e --- /dev/null +++ b/raw_data/0398/0398_rtdata.tsv @@ -0,0 +1,51 @@ +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 +0398_00001 3.0 11564684 CN1[C@H]2CC[C@@H]1C(=CC2)C(=O)O +0398_00002 3.3 89594 CN1CCC[C@H]1C2=CN=CC=C2 +0398_00003 3.5 5288826 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O +0398_00004 3.5 5462508 C1CN[C@@H]2CC3=C4[C@@]15[C@H]2C=C[C@@H]([C@@H]5OC4=C(C=C3)O)O +0398_00005 3.6 119478 CN1[C@H]2CC[C@@H]1C(=CC2)C(=O)OC +0398_00006 3.6 5284604 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O +0398_00007 3.6 854019 CN1[C@@H](CCC1=O)C2=CN=CC=C2 +0398_00008 4.3 75994 C1CN(CCN1)CC2=CC=CC=C2 C1CN(CCN1)CC2=CC=CC=C2 +0398_00009 4.6 5284543 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)O +0398_00010 4.8 5284371 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O +0398_00011 5.1 9925873 COC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4)[C@@H](O2)[C@H](C=C5)O)C=C1 +0398_00012 5.2 26934 C[C@H]([C@H](C1=CC=CC=C1)O)N +0398_00013 5.4 5284603 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O +0398_00014 5.6 1576 CC(C(=O)C1=CC=CC=C1)NC CC(C(=O)C1=CC=CC=C1)NC +0398_00015 5.9 7028 C[C@@H]([C@H](C1=CC=CC=C1)O)NC +0398_00016 5.9 9294 C[C@@H]([C@@H](C1=CC=CC=C1)O)NC +0398_00017 6.1 4687 CN1C=NC2=C1C(=O)N(C(=O)N2)C CN1C=NC2=C1C(=O)N(C(=O)N2)C +0398_00018 6.2 78641 C1C(=O)NC2=C(C=C(C=C2)N)C(=N1)C3=CC=CC=C3 C1C(=O)NC2=C(C=C(C=C2)N)C(=N1)C3=CC=CC=C3 +0398_00019 6.4 5462507 CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C +0398_00020 7.0 4076 COC1=CC(=CC(=C1OC)OC)CCN COC1=CC(=CC(=C1OC)OC)CCN +0398_00021 7.5 3007 CC(CC1=CC=CC=C1)N CC(CC1=CC=CC=C1)N +0398_00022 7.9 10836 C[C@@H](CC1=CC=CC=C1)NC +0398_00023 8.1 1614 CC(CC1=CC2=C(C=C1)OCO2)N CC(CC1=CC2=C(C=C1)OCO2)N +0398_00024 8.3 1615 CC(CC1=CC2=C(C=C1)OCO2)NC CC(CC1=CC2=C(C=C1)OCO2)NC +0398_00025 9.0 2519 CN1C=NC2=C1C(=O)N(C(=O)N2C)C CN1C=NC2=C1C(=O)N(C(=O)N2C)C +0398_00026 9.4 105039 CCNC(C)CC1=CC2=C(C=C1)OCO2 CCNC(C)CC1=CC2=C(C=C1)OCO2 +0398_00027 10.3 124844 CCC(CC1=CC2=C(C=C1)OCO2)NC CCC(CC1=CC2=C(C=C1)OCO2)NC +0398_00028 10.3 129870 CCC(CC1=CC2=C(C=C1)OCO2)N CCC(CC1=CC2=C(C=C1)OCO2)N +0398_00029 10.7 448223 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O +0398_00030 11.0 259381 CCC(=O)N(C1CCNCC1)C2=CC=CC=C2 CCC(=O)N(C1CCNCC1)C2=CC=CC=C2 +0398_00031 11.4 33741 CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O +0398_00032 11.4 5462328 CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C +0398_00033 11.8 446220 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC +0398_00034 12.5 12149038 CNC[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O +0398_00035 12.8 644007 COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1OC(=O)C3=CC=CC=C3 +0398_00036 13.8 5761 CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C +0398_00037 13.9 644006 CCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3 +0398_00038 14.7 6468 C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 +0398_00039 15.2 114976 C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN[C@@H]3CC6=C5C(=C(C=C6)O)O4)OC)(C(C)(C)C)O +0398_00040 15.3 3345 CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 +0398_00041 15.4 5656 CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O +0398_00042 16.7 28292 CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2 CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2 +0398_00043 17.3 644073 C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O +0398_00044 18.8 135398744 CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C +0398_00045 19.2 5282426 CN(C)CC/C=C\1/C2=CC=CC=C2CSC3=CC=CC=C31 +0398_00046 19.6 10100 CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C +0398_00047 19.8 4506 C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 +0398_00048 20.1 18804 CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CNC CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CNC +0398_00049 20.2 4095 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 +0398_00050 20.2 6292 CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C diff --git a/raw_data/0398/0398_rtdata.tsv.old b/raw_data/0398/0398_rtdata.tsv.old new file mode 100644 index 000000000..9a5453c18 --- /dev/null +++ b/raw_data/0398/0398_rtdata.tsv.old @@ -0,0 +1,51 @@ +rt comment id pubchem.cid pubchem.smiles.isomeric +3 draft_43009_00001 11564684 CN1[C@H]2CC[C@@H]1C(=CC2)C(=O)O +3.3 draft_43009_00002 89594 CN1CCC[C@H]1C2=CN=CC=C2 +3.5 draft_43009_00003 5288826 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O +3.5 draft_43009_00004 5462508 C1CN[C@@H]2CC3=C4[C@@]15[C@H]2C=C[C@@H]([C@@H]5OC4=C(C=C3)O)O +3.6 draft_43009_00005 119478 CN1[C@H]2CC[C@@H]1C(=CC2)C(=O)OC +3.6 draft_43009_00006 5284604 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O +3.6 draft_43009_00007 854019 CN1[C@@H](CCC1=O)C2=CN=CC=C2 +4.3 draft_43009_00008 75994 C1CN(CCN1)CC2=CC=CC=C2 +4.6 draft_43009_00009 5284543 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)O +4.8 draft_43009_00010 5284371 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O +5.1 draft_43009_00011 9925873 COC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4)[C@@H](O2)[C@H](C=C5)O)C=C1 +5.2 draft_43009_00012 26934 C[C@H]([C@H](C1=CC=CC=C1)O)N +5.4 draft_43009_00013 5284603 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O +5.6 draft_43009_00014 1576 CC(C(=O)C1=CC=CC=C1)NC +5.9 draft_43009_00015 7028 C[C@@H]([C@H](C1=CC=CC=C1)O)NC +5.9 draft_43009_00016 9294 C[C@@H]([C@@H](C1=CC=CC=C1)O)NC +6.1 draft_43009_00017 4687 CN1C=NC2=C1C(=O)N(C(=O)N2)C +6.2 draft_43009_00018 78641 C1C(=O)NC2=C(C=C(C=C2)N)C(=N1)C3=CC=CC=C3 +6.4 draft_43009_00019 5462507 CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C +7 draft_43009_00020 4076 COC1=CC(=CC(=C1OC)OC)CCN +7.5 draft_43009_00021 3007 CC(CC1=CC=CC=C1)N +7.9 draft_43009_00022 10836 C[C@@H](CC1=CC=CC=C1)NC +8.1 draft_43009_00023 1614 CC(CC1=CC2=C(C=C1)OCO2)N +8.3 draft_43009_00024 1615 CC(CC1=CC2=C(C=C1)OCO2)NC +9 draft_43009_00025 2519 CN1C=NC2=C1C(=O)N(C(=O)N2C)C +9.4 draft_43009_00026 105039 CCNC(C)CC1=CC2=C(C=C1)OCO2 +10.3 draft_43009_00027 124844 CCC(CC1=CC2=C(C=C1)OCO2)NC +10.3 draft_43009_00028 129870 CCC(CC1=CC2=C(C=C1)OCO2)N +10.7 draft_43009_00029 448223 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O +11 draft_43009_00030 259381 CCC(=O)N(C1CCNCC1)C2=CC=CC=C2 +11.4 draft_43009_00031 33741 CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O +11.4 draft_43009_00032 5462328 CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C +11.8 draft_43009_00033 446220 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC +12.5 draft_43009_00034 12149038 CNC[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O +12.8 draft_43009_00035 644007 COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1OC(=O)C3=CC=CC=C3 +13.8 draft_43009_00036 5761 CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C +13.9 draft_43009_00037 644006 CCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3 +14.7 draft_43009_00038 6468 C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 +15.2 draft_43009_00039 114976 C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN[C@@H]3CC6=C5C(=C(C=C6)O)O4)OC)(C(C)(C)C)O +15.3 draft_43009_00040 3345 CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 +15.4 draft_43009_00041 5656 CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O +16.7 draft_43009_00042 28292 CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2 +17.3 draft_43009_00043 644073 C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O +18.8 draft_43009_00044 135398744 CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C +19.2 draft_43009_00045 5282426 CN(C)CC/C=C\1/C2=CC=CC=C2CSC3=CC=CC=C31 +19.6 draft_43009_00046 10100 CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C +19.8 draft_43009_00047 4506 C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 +20.1 draft_43009_00048 18804 CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CNC +20.2 draft_43009_00049 4095 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 +20.2 draft_43009_00050 6292 CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C diff --git a/raw_data/studies.tsv b/raw_data/studies.tsv index e237ba286..69749794f 100644 --- a/raw_data/studies.tsv +++ b/raw_data/studies.tsv @@ -394,3 +394,4 @@ id name url pmid source method.type comment missing information authors mail 0395 ST001610 Submitted from Fangyuan Sun. Dr. Xiaozhuo Chen 0396 ROASMI_55 10.1016/j.chroma.2013.03.006 Submitted by Fangyuan Sun Alessandro Musenga, David A. Cowan 0397 ROASMI_68 10.1016/j.phytochem.2014.10.005 Submitted by Fangyuan Sun Philippe J. Eugster, Julien Boccard, Benjamin Debrus, Lise Bréant, Jean-Luc Wolfender, Sophie Martel, Pierre-Alain Carrupt +0398 ROASMI_19 10.1016/j.chroma.2011.01.060 Submitted by Fangyuan Sun David R. Baker a, Barbara Kasprzyk-Hordern