From 9af17477a0faf58bbe3947b4e6a4057f35500aec Mon Sep 17 00:00:00 2001 From: Fleming Kretschmer Date: Thu, 4 Sep 2025 14:21:34 +0200 Subject: [PATCH 01/10] new dataset "Ion Pairing C18 HSS T3" --- raw_data/draft_59657/draft_59657_gradient.tsv | 9 + raw_data/draft_59657/draft_59657_info.tsv | 2 + raw_data/draft_59657/draft_59657_metadata.tsv | 2 + .../draft_59657/draft_59657_metadata.yaml | 36 +++ raw_data/draft_59657/draft_59657_rtdata.tsv | 215 ++++++++++++++++++ 5 files changed, 264 insertions(+) create mode 100644 raw_data/draft_59657/draft_59657_gradient.tsv create mode 100644 raw_data/draft_59657/draft_59657_info.tsv create mode 100644 raw_data/draft_59657/draft_59657_metadata.tsv create mode 100644 raw_data/draft_59657/draft_59657_metadata.yaml create mode 100644 raw_data/draft_59657/draft_59657_rtdata.tsv diff --git a/raw_data/draft_59657/draft_59657_gradient.tsv b/raw_data/draft_59657/draft_59657_gradient.tsv new file mode 100644 index 000000000..ad8b733d9 --- /dev/null +++ b/raw_data/draft_59657/draft_59657_gradient.tsv @@ -0,0 +1,9 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.25 100 0 +2 0.25 100 0 +7 0.25 67.7 32.3 +14 0.25 63.7 36.3 +26 0.25 9.1 90.9 +30 0.25 9.1 90.9 +31 0.25 100 0 +40 0.25 100 0 diff --git a/raw_data/draft_59657/draft_59657_info.tsv b/raw_data/draft_59657/draft_59657_info.tsv new file mode 100644 index 000000000..0a3d4156e --- /dev/null +++ b/raw_data/draft_59657/draft_59657_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information method.type +draft_59657 S. De Craemer, A. Schurmans, B. Ghesquière Ion Pairing C18 HSS T3 RP diff --git a/raw_data/draft_59657/draft_59657_metadata.tsv b/raw_data/draft_59657/draft_59657_metadata.tsv new file mode 100644 index 000000000..8231a6e82 --- /dev/null +++ b/raw_data/draft_59657/draft_59657_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.A.heptafluorobutyric eluent.A.heptafluorobutyric.unit eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.B.heptafluorobutyric eluent.B.heptafluorobutyric.unit eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.C.heptafluorobutyric eluent.C.heptafluorobutyric.unit eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH eluent.D.heptafluorobutyric eluent.D.heptafluorobutyric.unit gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit +draft_59657 Waters ACQUITY Premier HSS T3 L1 150.0 2.1 1.8 40.0 0.25 95 5 0 0 0 0 0 0 0 0.0 15 mM 0 0 0 0 0 0 0 0 0 0 10 mM 0 0 0 0 100 0 0 0 0 0 0 0 0.0 0 mM 0 0 0 0 0 0 0 0 0 0 0 mM 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 100.0 0.0 0 0 % % % % diff --git a/raw_data/draft_59657/draft_59657_metadata.yaml b/raw_data/draft_59657/draft_59657_metadata.yaml new file mode 100644 index 000000000..f9e5c3705 --- /dev/null +++ b/raw_data/draft_59657/draft_59657_metadata.yaml @@ -0,0 +1,36 @@ +column: + name: Waters ACQUITY Premier HSS T3 + id: 2.1 + temperature: 40 + flowrate: 0.25 + usp.code: L1 + length: 150 + particle.size: '1.8' +eluent: + A: + h2o: + value: 95 + unit: '%' + meoh: + value: 5 + unit: '%' + acetic: + value: 15 + unit: mM + tribut: + value: 10 + unit: mM + B: + h2o: + value: 0 + unit: '%' + meoh: + value: 100 + unit: '%' + acetic: + value: 0 + unit: mM + tribut: + value: 0 + unit: mM +id: draft_59657 diff --git a/raw_data/draft_59657/draft_59657_rtdata.tsv b/raw_data/draft_59657/draft_59657_rtdata.tsv new file mode 100644 index 000000000..14e043107 --- /dev/null +++ b/raw_data/draft_59657/draft_59657_rtdata.tsv @@ -0,0 +1,215 @@ +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 +draft_59657_00001 1-(malonylamino)cyclopropane-1-carboxylic acid C7H9NO5 14.55 C1CC1(C(=O)O)NC(=O)CC(=O)O +draft_59657_00002 1-Aminocyclopropanecarboxylic acid C4H7NO2 1.54 C1CC1(C(=O)O)N +draft_59657_00003 2,3-dihydroxybenzoic acid C7H6O4 14.29 C1=CC(=C(C(=C1)O)O)C(=O)O +draft_59657_00004 2'-Deoxycytidine 5'-monophosphate C9H14N3O7P 10.95 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O +draft_59657_00005 2-Phosphoglyceric-acid C3H7O7P 15.841 C1(C(C(=O)O)OP(=O)(O)O)O +draft_59657_00006 2-phosphoglycolic acid C2H5O6P 2.73 O=C(O)COP(=O)(O)O +draft_59657_00007 2-phospholactic acid C3H7O6P 17.173 C[C@@H](C(=O)[O-])OP(=O)(O)[O-] +draft_59657_00008 3alpha,7alpha,12alpha-Trihydroxycholestanoic acid C27H46O5 30.47 C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +draft_59657_00009 3-Methyl-2-oxovaleric acid C6H10O3 17.68 C(=O)(C(=O)O)[C@@H](C)CC +draft_59657_00010 3-Phosphoglyceric-acid C3H7O7P 17.08 C([C@@H](C(=O)O)O)OP(=O)(O)O +draft_59657_00011 4-Hydroxyproline C5H9NO3 1.51 C1C(CNC1C(=O)O)O +draft_59657_00012 4-phosphoerythronic acid C4H9O8P 16.799 C([C@H]([C@H](C(=O)O)O)O)OP(=O)(O)O +draft_59657_00013 5,10-Methenyltetrahydrofolic acid C20H21N7O6 10.78 C1[C@@H]2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O +draft_59657_00014 6-Phosphogluconic-acid C6H13O10P 15.778 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O +draft_59657_00015 7,8-Dihydro-L-biopterin (BH2) C9H13N5O3 1.66 NC(N([H])C1=C2N=C([C@@H](O)[C@@H](O)C)CN1[H])=NC2=O +draft_59657_00016 Acetoacetic acid C4H6O3 10.4 CC(=O)CC(=O)O +draft_59657_00017 Acetoacetyl-CoA C25H40N7O18P3S 22.23 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O +draft_59657_00018 Acetyl-CoA C23H38N7O17P3S 24.232 CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O +draft_59657_00019 Aconitic acid (cis and/or trans) C6H6O6 18.604 C(C(=CC(=O)O)C(=O)O)C(=O)O +draft_59657_00020 Adenosine 2',3'-cyclic phosphate C10H12N5O6P 12.16 C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N +draft_59657_00021 Adenosine diphosphate ribose C15H23N5O14P2 15.65 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O)N +draft_59657_00022 ADP C10H15N5O10P2 17.859 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N +draft_59657_00023 All-trans-Retinoic acid C20H28O2 31.5 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C +draft_59657_00024 alpha-Ketoglutaric acid C5H6O5 15.292 C(CC(=O)O)C(=O)C(=O)O +draft_59657_00025 Alpha-Ketoisovaleric acid C5H8O3 12.77 CC(C)C(=O)C(=O)O +draft_59657_00026 AMP C10H14N5O7P 13.232 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N +draft_59657_00027 Arachidonic-acid C20H32O2 30.93 CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O +draft_59657_00028 Ascorbic acid C6H8O6 13.92 C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O +draft_59657_00029 ATP C10H16N5O13P3 20.325 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N +draft_59657_00030 Beta-Alanine C3H7NO2 1.37 C(CN)C(=O)O +draft_59657_00031 Bilirubin C33H36N4O6 28.3 CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C +draft_59657_00032 Biliverdin C33H34N4O6 31.8 CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)[O-])/N/C1=C\C4=NC(=O)C(=C4C)C=C)CCC(=O)[O-] +draft_59657_00033 Capric-acid C10H20O2 28.18 CCCCCCCCCC(=O)O +draft_59657_00034 Caproic-acid C6H12O2 21.26 CCCCCC(=O)O +draft_59657_00035 Caprylic-acid C8H16O2 25.82 CCCCCCCC(=O)O +draft_59657_00036 CDP C9H15N3O11P2 16.443 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O +draft_59657_00037 Chenodeoxycholic acid 3-B-D-Glucuronide C30H48O10 28.0 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@@H]([C@@H](C(O5)C(=O)O)O)O)O)C)O)C +draft_59657_00038 chenodeoxycholic acid 3-sulfate C24H40O7S 28.14 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C +draft_59657_00039 deoxycholic acid 3-sulfate C24H40O7S 28.14 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C +draft_59657_00040 Chenodeoxycholic acid C24H40O4 29.6 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +draft_59657_00041 Deoxycholic acid 29.6 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +draft_59657_00042 Cholic acid C24H40O5 28.89 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +draft_59657_00043 Cholic acid 3-sulfate C24H40O8S 27.3 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)O)C +draft_59657_00044 Citric-acid C6H8O7 17.223 C(C(=O)O)C(CC(=O)O)(C(=O)O)O +draft_59657_00045 CMP C9H14N3O8P 10.447 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O +draft_59657_00046 Coenzyme-A C21H36N7O16P3S 23.929 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O +draft_59657_00047 Creatine C4H9N3O2 1.6 CN(CC(=O)O)C(=N)N +draft_59657_00048 CTP C9H16N3O14P3 19.202 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O +draft_59657_00049 cyclic adenosine diphosphate-ribose C15H21N5O13P2 8.66 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN(C4=N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O +draft_59657_00050 cyclic AMP C10H12N5O6P 12.96 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O +draft_59657_00051 Cysteineglutathione disulfide C13H22N4O8S2 7.51 C(CC(=O)N[C@@H](CSSCC(C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N +draft_59657_00052 dAMP C10H14N5O6P 13.13 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O +draft_59657_00053 DATP C10H16N5O12P3 21.38 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O +draft_59657_00054 DCTP C9H16N3O13P3 19.9 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O +draft_59657_00055 Deoxycholic acid 3-glucuronide C30H48O10 28.02 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C +draft_59657_00056 D-Erythrose-4-phosphate C4H9O7P 10.144 C([C@H]([C@H](C=O)O)O)OP(=O)(O)O +draft_59657_00057 D-Gluconic acid C6H12O7 8.568 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O +draft_59657_00058 D-Glyceraldehyde-3-phosphate C3H7O6P 9.933 C([C@H](C=O)O)OP(=O)(O)O +draft_59657_00059 dGMP C10H14N5O7P 11.64 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O +draft_59657_00060 DGTP C10H16N5O13P3 20.77 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O +draft_59657_00061 Dihydroxyacetone-phosphate C3H7O6P 11.015 C(C(=O)COP(=O)(O)O)O +draft_59657_00062 Dimethylsulfoxide C2H6SO 1.87 CS(=O)C +draft_59657_00063 DL-2-Hydroxyglutaric acid C5H8O5 15.759 C(CC(=O)O)C(C(=O)O)O +draft_59657_00064 D-Sedoheptulose-7-phosphate C7H15O10P 10.34 C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)([O-])[O-] +draft_59657_00065 DUTP C9H15N2O14P3 20.76 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O +draft_59657_00066 Farnesyl-pyrophosphate C15H28O7P2 27.97 CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C +draft_59657_00067 Folic acid C19H19N7O6 16.48 C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N +draft_59657_00068 Fructose-1-phosphate C6H13O9P 10.0 C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O +draft_59657_00069 Fructose-6-phosphate C6H13O9P 9.09 C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O +draft_59657_00070 Fumaric-acid C4H4O4 15.493 C(=C/C(=O)O)\C(=O)O +draft_59657_00071 Galactose-1-phosphate C6H13O9P 9.03 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O +draft_59657_00072 Galactose-6-phosphate C6H13O9P 8.59 C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O +draft_59657_00073 Gamma-Aminobutyric acid C4H9NO2 1.28 C(CC(=O)O)CN +draft_59657_00074 GDP C10H15N5O11P2 16.641 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N +draft_59657_00075 Gentisic acid C7H6O4 14.29 C1=CC(=C(C=C1O)C(=O)O)O +draft_59657_00076 Geranyl-pyrophosphate C10H20O7P2 25.62 CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C +draft_59657_00077 Glucose-1-phosphate C6H13O9P 9.25 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O +draft_59657_00078 Glucose-6-phosphate C6H13O9P 8.71 C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O +draft_59657_00079 Glutathione C10H17N3O6S 9.998 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N +draft_59657_00080 Glycerol-3-phosphate C3H9O6P 9.708 C(C(COP(=O)(O)O)O)O +draft_59657_00081 Glycine C2H5NO2 1.43 C(C(=O)O)N +draft_59657_00082 Glycochenodeoxycholic acid 3-sulfate C26H43NO8S 26.86 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C +draft_59657_00083 Glycochenodeoxycholic acid C26H43NO5 28.58 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +draft_59657_00084 Glycodeoxycholic Acid C26H43NO5 28.58 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +draft_59657_00085 Glycocholic acid C26H43NO6 27.69 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +draft_59657_00086 Glycocholic acid 3-sulfate C26H43NO9S 26.17 CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)O)C +draft_59657_00087 Glycolithocholic acid C26H43NO4 29.53 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C +draft_59657_00088 Glycolithocholic acid 3-sulfate C26H43NO7S 27.58 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C +draft_59657_00089 Glycoursodeoxycholic Acid C26H43NO5 26.65 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +draft_59657_00090 GMP C10H14N5O8P 12.002 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N +draft_59657_00091 GTP C10H16N5O14P3 18.828 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N +draft_59657_00092 Heptanoic acid C7H14O2 23.78 CCCCCCC(=O)O +draft_59657_00093 Glucose 1,6 bisphosphate C6H14O12P2 18.367 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O +draft_59657_00094 Fructose 1,6 bisphosphate C6H14O12P2 18.367 C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-] +draft_59657_00095 myo-inositol C6H12O6 1.439 OC1C(C(C(C(C1O)O)O)O)O +draft_59657_00096 glucose C6H12O6 1.439 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O +draft_59657_00097 mannose C6H12O6 1.439 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O +draft_59657_00098 galactose C6H12O6 1.439 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O +draft_59657_00099 fructose C6H12O6 1.439 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O +draft_59657_00100 Hexose C6H12O6 10.291 C(C1C(C(C(C(O1)O)O)O)O)O +draft_59657_00101 Inositol-phosphate C6H13O9P 10.291 [C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O +draft_59657_00102 Homocarnosine C10H16N4O3 1.04 C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCCN +draft_59657_00103 HMG-CoA C27H44N7O20P3S 22.83 C[C@](CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O +draft_59657_00104 Hyodeoxycholic acid C24H40O4 28.22 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +draft_59657_00105 Indole-3-propionic acid C11H11NO2 20.36 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O +draft_59657_00106 inositol 1,4,5-trisphosphate C6H15O15P3 21.47 [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O +draft_59657_00107 Inositol-1-phosphate C6H13O9P 8.85 [C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)OP(=O)([O-])[O-])O)O +draft_59657_00108 Inositol-3-phosphate C6H13O9P 10.61 [C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O +draft_59657_00109 Inositol-4-phosphate C6H13O9P 8.86 [C@H]1([C@H](C([C@H]([C@H](C1O)O)O)OP(=O)(O)O)O)O +draft_59657_00110 Isocitric-acid C6H8O7 17.822 C(C(C(C(=O)O)O)C(=O)O)C(=O)O +draft_59657_00111 Isopentenyl-pyrophosphate C5H12O7P2 21.95 CC(=C)CCOP(=O)(O)OP(=O)(O)O +draft_59657_00112 dimethylallyl-pyrophosphate C5H12O7P2 21.95 CC(=CCOP(=O)(O)OP(=O)(O)O)C +draft_59657_00113 Isovaleric acid C5H10O2 16.42 CC(C)CC(=O)O +draft_59657_00114 Itaconic-acid C5H6O4 14.6 C=C(CC(=O)O)C(=O)O +draft_59657_00115 Ketoleucine C6H10O3 18.31 CC(C)CC(=O)C(=O)O +draft_59657_00116 4-(Methylthio)-2-oxobutyric acid C5H8O3S 14.7 CSCCC(=O)C(=O)O +draft_59657_00117 L-Alanine C3H7NO2 1.6 C[C@@H](C(=O)O)N +draft_59657_00118 L-Arginine C6H14N4O2 1.18 C(C[C@@H](C(=O)O)N)CN=C(N)N +draft_59657_00119 L-Asparagine C4H8N2O3 1.48 C([C@@H](C(=O)O)N)C(=O)N +draft_59657_00120 L-Aspartic-acid C4H7NO4 7.087 C([C@@H](C(=O)O)N)C(=O)O +draft_59657_00121 Lauric-acid C12H24O2 29.76 CCCCCCCCCCCC(=O)O +draft_59657_00122 L-Cysteine C3H7NO2S 1.41 C([C@@H](C(=O)O)N)S +draft_59657_00123 L-Glutamic-acid C5H9NO4 6.663 C(CC(=O)O)[C@@H](C(=O)O)N +draft_59657_00124 L-Glutamine C5H10N2O3 1.51 C(CC(=O)N)[C@@H](C(=O)O)N +draft_59657_00125 L-Histidine C6H9N3O2 1.3 C1=C(NC=N1)C[C@@H](C(=O)O)N +draft_59657_00126 Linoleamide C18H33NO 31.67 CCCCC/C=C\C/C=C\CCCCCCCC(=O)N +draft_59657_00127 Linoleic acid C18H32O2 33.105 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O +draft_59657_00128 L-Isoleucine C6H13NO2 3.09 CC[C@H](C)[C@@H](C(=O)O)N removed another doublet entry +draft_59657_00129 Lithocholic acid C24H40O3 30.82 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C +draft_59657_00130 Lithocholic acid 3-O-Glucuronide C30H48O9 28.65 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C +draft_59657_00131 Lithocholic acid 3-sulfate C24H40O6S 28.79 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C +draft_59657_00132 L-Lactic-acid C3H6O3 9.333 C[C@@H](C(=O)O)O +draft_59657_00133 L-Leucine C6H13NO2 3.36 CC(C)C[C@@H](C(=O)O)N +draft_59657_00134 L-Lysine C6H14N2O2 1.13 C(CCN)C[C@@H](C(=O)O)N +draft_59657_00135 L-Malic-acid C4H6O5 14.74 C([C@@H](C(=O)O)O)C(=O)O +draft_59657_00136 L-Methionine C5H11NO2S 2.044 CSCC[C@@H](C(=O)O)N +draft_59657_00137 L-Phenylalanine C9H11NO2 6.346 C1=CC=C(C=C1)C[C@@H](C(=O)O)N +draft_59657_00138 L-Proline C5H9NO2 1.62 C1C[C@H](NC1)C(=O)O +draft_59657_00139 L-Serine C3H7NO3 1.48 C([C@@H](C(=O)O)N)O +draft_59657_00140 L-Threonine C4H9NO3 1.52 C[C@H]([C@@H](C(=O)O)N)O +draft_59657_00141 L-Tryptophan C11H12N2O2 9.331 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N +draft_59657_00142 L-Tyrosine C9H11NO3 1.73 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O +draft_59657_00143 L-Valine C5H11NO2 1.62 CC(C)[C@@H](C(=O)O)N +draft_59657_00144 Malonate C3H4O4 13.62 C(C(=O)O)C(=O)O +draft_59657_00145 Malonyl-CoA C24H38N7O19P3S 22.71 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O +draft_59657_00146 Mannose-1-phosphate C6H13O9P 9.13 C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)O +draft_59657_00147 Mannose-6-phosphate C6H13O9P 8.88 C([C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)OP(=O)(O)O +draft_59657_00148 Methionine-sulfoxide C5H11NO3S 1.51 CS(=O)CC[C@@H](C(=O)O)N +draft_59657_00149 Methylfumarate C5H6O4 12.6 C/C(=C\C(=O)O)/C(=O)O +draft_59657_00150 MethylMalonyl-CoA C25H40N7O19P3S 22.8 CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O +draft_59657_00151 Mevalonate C6O4H12 10.5 CC(CCO)(CC(=O)[O-])O +draft_59657_00152 Mevalonate-5-phosphate C6H13O7P 15.3 C[C@@](CCOP(=O)(O)O)(CC(=O)O)O +draft_59657_00153 Mevalonate-pyrophosphate C6H14O10P2 19.21 CC(CCOP(=O)(O)OP(=O)(O)O)(CC(=O)[O-])O +draft_59657_00154 Mevalonic acid C6H12O4 10.5 CC(CCO)(CC(=O)O)O +draft_59657_00155 Myristic acid d27 30.281 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(O)=O +draft_59657_00156 Myristic-acid C14H28O2 32.512 CCCCCCCCCCCCCC(=O)O +draft_59657_00157 N-(5-hydro-5-methyl-4-imidazolon-2-yl)-ornithine C9H16N4O3 1.4 CC1C(=O)NC(=NCCCC(C(=O)O)N)N1 +draft_59657_00158 N-Carboxymethyllysine C8H16N2O4 1.39 C(CCN)CC(C(=O)O)NCC(=O)O +draft_59657_00159 N-acetyl aspartate C6H9NO5 15.973 CC(=O)N[C@@H](CC(=O)O)C(=O)O +draft_59657_00160 Nicotinamide Adenine Dinucleotide C21H27N7O14P2 10.78 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N +draft_59657_00161 NADH C21H29N7O14P2 18.171 C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O +draft_59657_00162 NADP C21H28N7O17P3 17.985 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N +draft_59657_00163 NADPH C21H30N7O17P3 22.786 C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O +draft_59657_00164 DL-3-Hydroxybutyric acid C4H8O3 9.76 CC(CC(=O)O)O +draft_59657_00165 Nicotinic acid adenine dinucleotide C21H26N6O15P2 14.7 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O +draft_59657_00166 Nonanoic acid C9H18O2 27.12 CCCCCCCCC(=O)O +draft_59657_00167 Oleoyl-CoA C39H68N7O17P3S 29.7 CCCCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O +draft_59657_00168 Orotic acid C5H4N2O4 10.486 C1=C(NC(=O)NC1=O)C(=O)O +draft_59657_00169 Oxiglutathione C20H32N6O12S2 14.905 C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N +draft_59657_00170 Palmitic-acid C16H32O2 31.692 CCCCCCCCCCCCCCCC(=O)O +draft_59657_00171 Palmitoyl-CoA C37H66N7O17P3S 29.7 CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O +draft_59657_00172 Pantetheine C11H22N2O4S 10.52 CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O +draft_59657_00173 Pantethine C22H42N4O8S2 14.83 CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O +draft_59657_00174 Pantothenic acid C9H17NO5 13.057 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O +draft_59657_00175 Pentadecanoyl-CoA C36H64N7O17P3S 29.18 CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O +draft_59657_00176 Pentose-phosphate C5H11O8P 10.565 C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O removed another doublet entry +draft_59657_00177 Phosphocreatine C4H10N3O5P 15.167 CN(CC(=O)O)/C(=N/P(=O)(O)O)/N +draft_59657_00178 Phosphoenolpyruvic-acid C3H5O6P 17.182 C=C(C(=O)O)OP(=O)(O)O +draft_59657_00179 Phosphoserine C3H8NO6P 10.682 C([C@@H](C(=O)O)N)OP(=O)(O)O +draft_59657_00180 Propionyl-CoA C24H40N7O17P3S 23.26 CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O +draft_59657_00181 Pyroglutamic acid C5H7NO3 9.27 C1CC(=O)N[C@@H]1C(=O)O +draft_59657_00182 Pyrophosphate H4P2O7 16.64 [O-]P(=O)([O-])OP(=O)([O-])[O-] +draft_59657_00183 Pyrraline C12H18N2O4 8.93 C1=C(N(C(=C1)C=O)CCCC[C@@H](C(=O)O)N)CO +draft_59657_00184 Pyruvic-acid C3H4O3 10.708 CC(=O)C(=O)O +draft_59657_00185 Ribulose-5-Phosphate C5H11O8P 9.76 C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O +draft_59657_00186 Sedoheptulose C7H14O7 1.5 C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O +draft_59657_00187 Sorbitol C6H14O6 1.6 C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O +draft_59657_00188 Stearic-acid C18H36O2 33.564 CCCCCCCCCCCCCCCCCC(=O)O +draft_59657_00189 Stearoyl-Coa C39H70N7O17P3S 30.2 CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O +draft_59657_00190 Suberic acid C8H14O4 16.28 C(CCCC(=O)O)CCC(=O)O +draft_59657_00191 Succinic-acid C4H6O4 14.065 C(CC(=O)O)C(=O)O +draft_59657_00192 Succinyl-CoA C25H40N7O19P3S 22.66 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O +draft_59657_00193 Taurine C2H7NO3S 1.49 C(CS(=O)(=O)O)N +draft_59657_00194 Taurochenodesoxycholic acid C26H45NO6S 28.3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +draft_59657_00195 Taurodeoxycholic Acid C26H45NO6S 28.3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +draft_59657_00196 Taurocholic acid C26H45NO7S 27.32 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +draft_59657_00197 Taurolithocholic acid 3-sulfate C26H45NO8S2 27.39 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C +draft_59657_00198 Tauroursodeoxycholic acid C26H45NO6S 26.51 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +draft_59657_00199 TDP C10H16N2O11P2 19.37 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])[O-])O +draft_59657_00200 Tetrahydrobiopterin C9H15N5O3 1.5 CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O +draft_59657_00201 TMP C10H15N2O8P 12.79 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O +draft_59657_00202 Tridecanoic acid C13H26O2 30.3 CCCCCCCCCCCCC(=O)O +draft_59657_00203 TTP C10H17N2O14P3 19.25 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O +draft_59657_00204 UAMC-3203 C25H37N5O2S 24.4 C1CCC(CC1)NC2=C(C=C(C=C2)S(=O)(=O)NCCN3CCNCC3)NCC4=CC=CC=C4 +draft_59657_00205 UDP C9H14N2O12P2 16.879 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O +draft_59657_00206 UMP C9H13N2O9P 11.563 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O +draft_59657_00207 Undecanoic acid C11H22O2 28.97 CCCCCCCCCCC(=O)O +draft_59657_00208 Uridine-diphosphate-glucuronic-acid C15H22N2O18P2 22.012 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O +draft_59657_00209 Uridine-diphosphate-hexose C15H24N2O17P2 15.837 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O +draft_59657_00210 Uridine-diphosphate-N-acetylglucosamine C17H27N3O17P2 15.935 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O +draft_59657_00211 Ursodeoxycholic acid C24H40O4 27.79 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +draft_59657_00212 UTP C9H15N2O15P3 19.547 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O +draft_59657_00213 Valeric acid C5H10O2 17.37 CCCCC(=O)O +draft_59657_00214 Xylulose-5-phosphate C5H11O8P 9.61 C(C(C(C(=O)CO)O)O)OP(=O)(O)O From 2544e0f71dde7413fbd02626067b9870cec6c876 Mon Sep 17 00:00:00 2001 From: Github Actions Date: Thu, 4 Sep 2025 12:48:06 +0000 Subject: [PATCH 02/10] Preprocessing draft_59657 --- ...ft_59657_descriptors_canonical_success.tsv | 214 +++++ ...aft_59657_descriptors_isomeric_success.tsv | 148 +++ ...7_fingerprints_ecfp6_canonical_success.tsv | 214 +++++ ...57_fingerprints_ecfp6_isomeric_success.tsv | 148 +++ ...7_fingerprints_maccs_canonical_success.tsv | 214 +++++ ...57_fingerprints_maccs_isomeric_success.tsv | 148 +++ ...fingerprints_pubchem_canonical_success.tsv | 214 +++++ ..._fingerprints_pubchem_isomeric_success.tsv | 148 +++ .../draft_59657/draft_59657_gradient.tsv | 9 + .../draft_59657/draft_59657_info.tsv | 2 + .../draft_59657/draft_59657_metadata.tsv | 2 + .../draft_59657/draft_59657_metadata.yaml | 26 + .../draft_59657_report_canonical.pdf | Bin 0 -> 16608 bytes .../draft_59657_report_isomeric.pdf | Bin 0 -> 13593 bytes .../draft_59657_rtdata_canonical_failed.tsv | 2 + .../draft_59657_rtdata_canonical_success.tsv | 214 +++++ .../draft_59657_rtdata_isomeric_failed.tsv | 68 ++ .../draft_59657_rtdata_isomeric_success.tsv | 148 +++ .../draft_59657_validation_qspr_outliers.tsv | 15 + processed_data/studies.tsv | 871 +++++++++--------- raw_data/studies.tsv | 1 + 21 files changed, 2371 insertions(+), 435 deletions(-) create mode 100644 processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv create mode 100644 processed_data/draft_59657/draft_59657_descriptors_isomeric_success.tsv create mode 100644 processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv create mode 100644 processed_data/draft_59657/draft_59657_fingerprints_ecfp6_isomeric_success.tsv create mode 100644 processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv create mode 100644 processed_data/draft_59657/draft_59657_fingerprints_maccs_isomeric_success.tsv create mode 100644 processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv create mode 100644 processed_data/draft_59657/draft_59657_fingerprints_pubchem_isomeric_success.tsv create mode 100644 processed_data/draft_59657/draft_59657_gradient.tsv create mode 100644 processed_data/draft_59657/draft_59657_info.tsv create mode 100644 processed_data/draft_59657/draft_59657_metadata.tsv create mode 100644 processed_data/draft_59657/draft_59657_metadata.yaml create mode 100644 processed_data/draft_59657/draft_59657_report_canonical.pdf create mode 100644 processed_data/draft_59657/draft_59657_report_isomeric.pdf create mode 100644 processed_data/draft_59657/draft_59657_rtdata_canonical_failed.tsv create mode 100644 processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv create mode 100644 processed_data/draft_59657/draft_59657_rtdata_isomeric_failed.tsv create mode 100644 processed_data/draft_59657/draft_59657_rtdata_isomeric_success.tsv create mode 100644 processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv diff --git a/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv b/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv new file mode 100644 index 000000000..b00693413 --- /dev/null +++ b/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv @@ -0,0 +1,214 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +draft_59657_00001 11.996319956381495 15.999991830943268 -0.35078386185237254 0.2874356612883496 3.7806388234508415 8.714099231238823 0.5714285714285714 -0.4020000000000002 187.1503459068311 0 5 1.5699999999999998 3 8 13 0 22 0 0 -0.8257000000000005 0.6817804900000008 39.04149999999999 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20,28,44,58,65,90,94,108,120,125,126,129,134,153,154,191,207,220,223,245,248,251,266,278,306,332,355,356,367,418,446,457,480,494,506,508,530,554,567,579,582,592,626,662,689,697,727,752,756,783,786,802,807,840,841,850,886,917,923,942,946,948,971,972,1010 +draft_59657_00032 20,28,39,58,65,66,73,77,82,126,129,134,138,153,154,180,191,207,220,223,236,245,248,266,293,299,332,356,357,367,387,391,405,418,423,474,490,494,495,506,508,525,530,541,567,575,579,582,592,614,615,620,627,649,662,663,671,687,689,727,756,772,783,786,840,841,850,853,885,911,918,941,942,946,947,948,949,963,997 +draft_59657_00033 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +draft_59657_00034 20,62,94,153,283,332,480,497,508,530,626,727,752,778,803,826,948,968,976,994 +draft_59657_00035 20,62,94,153,283,391,480,497,508,530,556,626,727,752,755,778,781,803,826,918,948,976,994 +draft_59657_00036 54,57,65,70,79,89,121,134,139,153,163,165,245,256,269,300,302,347,364,369,374,405,412,452,460,461,465,481,492,508,523,524,525,555,560,566,588,596,600,615,626,638,657,680,692,716,719,763,765,785,791,833,887,919,928,936,952,954,968,974,976 +draft_59657_00037 8,15,20,21,26,58,60,89,94,95,146,153,170,198,207,216,222,231,237,260,261,285,288,330,332,343,347,359,363,381,382,388,425,435,453,461,470,480,492,494,497,499,508,530,562,586,603,606,609,618,626,633,635,651,670,677,688,691,712,719,726,727,746,752,758,772,790,795,802,804,806,807,822,836,872,934,936,948,961,964,974,995,1002,1006,1016 +draft_59657_00038 15,20,21,26,58,60,86,89,94,95,146,153,197,207,216,222,231,236,237,261,285,288,330,332,343,347,381,382,388,453,470,474,480,492,494,497,499,508,530,586,606,609,610,618,626,633,670,677,688,691,712,726,727,746,752,758,772,795,802,806,815,820,836,880,923,936,948,961,964,1002 +draft_59657_00039 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15,20,26,44,58,60,77,89,94,136,153,161,173,175,207,222,229,231,243,244,261,276,285,318,330,332,343,382,401,453,480,492,499,508,530,605,609,618,626,655,670,677,686,690,726,727,746,752,758,762,769,772,795,802,806,818,836,883,922,933,936,941,948,957,964,971,983,1009 +draft_59657_00043 15,20,26,44,58,60,77,86,89,94,136,146,153,161,173,175,197,207,222,229,231,236,243,261,276,285,318,330,332,343,347,381,382,453,474,480,492,499,508,530,606,609,610,618,626,670,677,686,712,726,727,746,752,758,769,772,795,802,806,815,820,836,880,883,922,923,936,941,948,957,964,971,1002,1009 +draft_59657_00044 20,94,112,144,153,266,298,305,373,434,480,508,626,727,767,778,915,993 +draft_59657_00045 54,57,65,70,89,134,139,153,163,245,256,266,302,347,369,374,405,412,452,460,461,465,481,508,523,524,555,560,588,596,615,626,638,657,680,692,693,716,719,743,763,765,785,791,796,833,887,919,928,936,952,954,968,974,976 +draft_59657_00046 19,20,24,46,54,56,57,65,80,86,89,113,124,134,139,144,153,159,163,167,172,186,192,204,207,262,269,270,298,300,313,319,347,353,360,364,366,374,387,390,405,422,428,434,436,458,461,464,467,475,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,574,580,588,595,599,600,603,607,623,625,626,629,664,678,690,692,705,719,720,727,728,751,755,763,766,783,789,791,831,870,887,900,914,917,919,929,936,948,954,959,960,963,968,974,975,977,997 +draft_59657_00047 20,46,53,94,144,153,341,355,480,481,508,541,596,603,626,670,675,678,727,783,948,978 +draft_59657_00048 54,57,65,70,89,114,123,134,138,139,153,163,245,256,267,269,288,302,347,369,374,405,406,412,452,454,459,460,461,465,478,481,508,523,524,555,560,596,615,626,638,645,654,657,680,716,719,763,765,785,791,833,846,849,872,877,887,919,920,928,936,952,954,968,974,976 +draft_59657_00049 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15,19,54,56,57,65,89,122,134,139,153,161,172,266,318,319,347,349,361,405,422,436,445,446,452,461,481,486,508,524,525,555,558,566,580,584,588,625,626,629,678,690,692,693,728,743,755,760,763,783,784,791,836,850,887,920,930,936,954,960,964,968,974,975,1019 +draft_59657_00053 15,19,54,56,57,65,79,89,122,134,139,150,153,161,172,269,300,318,319,347,349,361,364,405,422,436,445,446,452,461,475,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,672,678,690,692,728,755,760,763,783,784,787,791,836,850,887,900,920,930,936,954,960,964,968,974,975,1019 +draft_59657_00054 15,42,54,57,79,89,122,134,139,150,153,161,228,245,269,300,347,364,405,446,452,460,461,465,475,481,492,508,523,524,555,560,566,588,596,600,615,626,632,657,672,692,716,763,765,776,784,787,791,833,836,850,887,900,920,928,930,936,952,954,964,968,974,1019 +draft_59657_00055 8,15,20,26,44,60,89,94,146,153,159,161,170,198,207,222,229,231,243,260,261,285,325,330,343,347,363,379,381,414,425,435,453,461,480,489,492,499,508,530,562,566,603,606,609,613,618,623,626,635,651,670,674,677,686,712,719,726,727,752,758,769,772,790,793,795,802,804,806,807,822,851,872,873,883,934,936,948,949,952,964,971,974,983,995,1006,1009,1016,1022 +draft_59657_00056 4,57,153,187,207,266,278,292,341,347,390,437,508,588,626,684,692,704,745,757,763,821,850,859,914,936,954 +draft_59657_00057 20,94,107,153,207,326,378,390,419,483,508,538,542,576,626,697,704,726,727,794,874,936,992 +draft_59657_00058 57,153,207,236,266,278,292,347,390,457,508,588,626,646,684,692,757,763,770,797,800,850,942,954 +draft_59657_00059 15,54,57,64,67,89,120,122,129,132,134,139,153,161,163,168,245,266,309,319,337,347,386,405,422,446,452,461,481,486,506,508,524,530,555,582,584,588,609,615,626,631,662,669,671,692,693,743,763,783,784,791,792,823,836,850,860,868,887,889,920,930,936,954,964,968,974,1019 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24,57,73,89,132,153,160,170,311,326,327,330,339,346,347,369,435,461,508,541,562,588,599,626,660,692,719,787,791,936,954,974,988 +draft_59657_00072 57,108,153,207,263,266,274,278,292,347,390,487,508,538,559,588,626,684,692,704,726,757,763,775,821,850,859,914,933,936,954,960 +draft_59657_00073 20,77,94,153,436,480,481,508,530,626,637,727,752,778,791,913,976 +draft_59657_00074 54,57,64,67,79,89,120,121,129,132,134,139,153,163,165,168,244,245,256,269,300,302,309,319,337,347,364,369,374,405,412,422,461,481,486,492,506,508,524,525,532,555,566,582,588,600,615,626,631,638,662,669,680,692,719,720,763,783,785,791,792,797,860,868,876,887,889,919,936,954,968,974 +draft_59657_00075 20,29,68,94,134,170,181,226,352,353,456,489,496,508,515,550,626,635,640,657,665,676,727,928,947,968 +draft_59657_00076 20,57,64,79,120,121,153,167,269,280,346,347,361,364,419,430,492,507,508,523,530,537,566,588,626,652,663,692,698,756,757,762,763,801,847,850,896,948,954,960,1014 +draft_59657_00077 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20,49,57,94,96,100,144,153,266,298,327,330,347,373,411,430,480,504,508,588,626,692,727,732,763,767,948,954,961,977,981,999 +draft_59657_00153 20,26,49,57,79,121,138,144,153,171,269,327,347,364,373,387,430,440,492,504,508,566,575,588,609,626,648,692,727,732,745,763,767,830,902,948,954,961,977,999 +draft_59657_00154 20,94,100,144,153,298,326,373,480,504,508,626,632,666,727,732,767,842,948,952,954,977,999 +draft_59657_00155 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +draft_59657_00156 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +draft_59657_00157 10,11,20,43,89,94,104,107,118,134,141,153,177,192,207,212,231,245,250,259,260,264,426,441,481,490,506,508,525,547,626,635,642,662,676,679,702,727,767,778,836,878,915,948,1007 +draft_59657_00158 20,77,94,107,128,153,178,192,207,225,231,424,436,458,480,481,504,508,516,602,626,631,637,673,684,727,778,913,927,975,1012,1019 +draft_59657_00159 20,94,107,134,153,167,207,341,480,508,511,516,522,602,626,673,727,739,742,762,797,902,948,960 +draft_59657_00160 19,20,44,54,56,57,65,71,89,123,124,125,134,138,139,153,163,165,172,192,210,235,256,267,269,300,302,319,341,347,357,361,364,369,374,392,396,405,406,412,422,432,436,445,454,459,461,464,480,481,486,487,492,508,524,525,543,550,555,558,566,580,599,600,612,625,626,627,629,638,678,680,689,690,692,699,719,725,727,728,755,763,783,785,791,810,823,843,846,871,877,881,887,897,898,899,918,919,936,948,954,959,960,963,965,968,974,975 +draft_59657_00161 5,15,19,20,44,54,56,57,65,89,124,134,139,153,163,165,172,192,194,200,240,256,269,300,302,319,340,341,347,364,369,374,405,412,422,432,436,461,464,465,475,479,481,486,492,508,509,524,525,531,539,555,558,566,580,600,603,625,626,629,633,638,655,657,678,680,687,690,692,707,719,723,727,728,733,755,763,783,785,791,793,810,842,847,887,900,905,918,919,936,954,959,960,968,974,975 +draft_59657_00162 10,19,20,24,44,54,56,57,65,71,89,123,125,127,134,138,139,153,165,167,172,176,192,210,235,267,269,300,319,336,341,347,357,361,364,369,374,392,395,396,405,406,422,432,436,445,454,459,461,464,467,480,481,486,487,492,508,524,525,543,550,555,558,566,569,580,588,599,600,612,625,626,627,629,678,689,690,692,699,717,719,725,727,728,755,763,766,783,785,791,798,810,823,843,846,871,877,881,887,897,898,899,918,919,936,948,954,959,960,963,965,968,974,975 +draft_59657_00163 5,10,15,19,20,24,54,56,57,65,89,127,134,139,153,165,167,172,176,192,194,200,240,256,269,300,302,319,336,340,341,347,364,369,374,395,405,422,432,436,461,464,465,467,475,479,481,486,492,508,509,524,525,531,539,555,558,566,569,580,588,599,600,603,625,626,629,633,655,657,678,680,687,690,692,707,717,719,723,727,728,733,755,763,766,783,785,791,793,798,810,842,847,887,900,905,918,919,936,954,959,960,968,974,975 +draft_59657_00164 20,94,134,153,207,213,277,390,480,508,511,626,661,727,802,948 +draft_59657_00165 19,20,44,54,56,57,65,71,89,94,124,125,134,139,153,163,165,169,172,173,192,235,256,269,300,302,319,347,357,361,364,369,374,392,396,405,412,422,436,456,461,464,475,480,481,486,487,492,508,524,525,543,550,555,558,566,580,599,600,603,612,614,625,626,627,629,638,678,680,689,690,692,699,719,725,727,728,755,763,783,785,791,810,843,887,897,898,900,918,919,936,948,954,959,960,967,968,974,975,978 +draft_59657_00166 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +draft_59657_00167 19,20,24,34,46,50,54,56,57,62,64,65,80,86,89,106,124,134,139,144,153,154,159,163,167,172,192,204,207,262,269,270,283,298,300,312,313,317,319,335,347,349,353,360,361,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,483,486,492,493,497,508,516,524,525,529,530,532,533,535,548,554,555,556,558,562,566,580,588,595,599,600,603,623,625,626,629,642,662,678,690,692,705,719,720,727,728,751,755,760,763,766,778,781,783,789,791,826,831,850,864,870,877,887,889,900,914,915,917,918,919,929,936,948,954,959,960,963,968,974,975,977,994,997,1004 +draft_59657_00168 20,31,86,94,134,137,223,245,351,456,489,506,508,513,626,662,672,727,731,766,866,928,930,968,971,981,997 +draft_59657_00169 14,20,94,107,118,128,141,145,153,159,207,209,231,242,250,257,270,284,285,299,327,340,366,403,440,480,481,508,516,530,541,552,563,626,627,635,673,690,692,727,739,757,871,915,917,927,984 +draft_59657_00170 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +draft_59657_00171 19,20,24,34,46,54,56,57,62,65,80,86,89,106,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,283,298,300,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,483,486,492,493,497,508,516,524,525,529,530,532,533,535,548,554,555,556,558,562,566,580,588,595,599,600,603,623,625,626,629,642,662,678,690,692,705,719,720,727,728,751,755,760,763,766,778,781,783,789,791,826,831,870,877,887,889,900,914,915,917,918,919,929,936,948,954,959,960,963,968,974,975,977,994,997,1004 +draft_59657_00172 20,80,113,144,153,159,186,198,207,270,298,313,326,353,360,366,387,390,434,493,503,508,516,529,530,535,554,574,607,626,664,669,681,727,751,766,831,886,917,929,948,977 +draft_59657_00173 20,80,110,144,153,159,198,207,270,298,313,326,353,360,363,366,384,390,407,434,492,493,503,508,516,529,530,535,552,554,626,664,669,681,727,748,751,766,831,886,889,915,917,929,948,977 +draft_59657_00174 20,94,144,145,153,198,207,270,313,326,353,360,390,434,480,493,503,508,516,529,530,535,541,554,626,669,681,727,752,766,857,886,917,948,977 +draft_59657_00175 19,20,24,34,46,54,56,57,62,65,80,89,106,123,124,134,138,139,144,153,159,163,172,192,196,204,207,262,264,267,269,270,283,298,313,317,319,335,340,347,349,353,360,363,366,374,384,390,405,422,428,434,436,446,454,458,459,461,464,467,481,483,486,493,497,508,516,524,525,529,530,532,535,548,554,555,556,558,562,566,580,595,605,623,625,626,629,642,662,678,690,719,720,727,728,744,751,755,760,763,766,778,781,783,789,791,826,831,833,846,849,851,872,877,887,889,909,915,917,918,919,929,936,948,954,959,960,968,974,975,977,994,997,1004 +draft_59657_00176 57,108,153,207,266,278,292,347,390,472,508,538,548,559,588,626,684,692,704,757,763,775,821,850,859,914,936,954,1020 +draft_59657_00177 20,57,94,144,153,154,223,259,280,341,355,421,480,481,508,553,596,603,626,670,692,697,704,727,780,783,880,915,916,948,954 +draft_59657_00178 20,57,58,94,115,172,347,454,508,539,588,626,692,712,719,727,779,872,954,995 +draft_59657_00179 20,57,94,107,118,141,153,199,207,244,266,292,320,347,481,508,512,588,626,635,692,727,757,763,894,954 +draft_59657_00180 19,20,24,34,46,54,56,57,65,80,86,89,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,294,298,300,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,642,672,678,690,692,705,719,720,727,728,751,755,763,766,783,789,791,831,835,856,870,887,889,900,914,915,917,919,929,936,948,954,959,960,963,968,974,975,977,994,997 +draft_59657_00181 15,20,89,94,106,134,163,201,245,264,474,508,527,554,584,590,626,662,677,727,772,1022 +draft_59657_00182 57,81,138,269,347,508,645,872,877,954 +draft_59657_00183 20,67,94,107,118,134,141,148,151,153,165,185,207,225,231,250,251,278,319,326,349,350,420,441,481,508,524,552,558,626,632,635,658,679,727,740,748,778,806,821,850,858,903,944,955,968,994 +draft_59657_00184 20,94,508,626,705,719,727,762,948,982 +draft_59657_00185 20,57,153,161,170,203,207,266,292,326,347,390,507,508,588,626,665,692,704,727,757,763,821,872,898,901,914,923,936,954 +draft_59657_00186 20,153,203,207,259,326,390,483,507,508,538,554,576,626,665,697,704,726,727,794,844,874,898,931,936,992 +draft_59657_00187 153,207,326,390,538,576,626,697,704,726,874,992,997 +draft_59657_00188 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +draft_59657_00189 19,20,24,34,46,54,56,57,62,65,80,86,89,106,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,283,298,300,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,483,486,492,493,497,508,516,524,525,529,530,532,533,535,548,554,555,556,558,562,566,580,588,595,599,600,603,623,625,626,629,642,662,678,690,692,705,719,720,727,728,751,755,760,763,766,778,781,783,789,791,826,831,870,877,887,889,900,914,915,917,918,919,929,936,948,954,959,960,963,968,974,975,977,994,997,1004 +draft_59657_00190 20,94,153,391,480,497,508,530,556,626,727,752,778,803,918,976 +draft_59657_00191 20,21,94,153,337,480,508,530,626,727,752 +draft_59657_00192 19,20,21,24,34,46,54,56,57,65,80,86,89,94,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,298,300,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,480,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,562,566,580,588,595,599,600,603,605,623,625,626,629,642,678,690,692,705,719,720,727,728,751,752,755,763,766,783,789,791,831,870,877,887,889,900,914,915,917,919,926,929,936,943,948,954,959,960,963,968,974,975,977,997 +draft_59657_00193 45,77,92,139,146,153,236,413,481,508,609,626,913 +draft_59657_00194 15,20,21,26,45,58,60,80,89,92,95,99,146,153,159,207,216,222,231,236,237,243,244,270,285,288,314,332,343,360,366,371,382,388,401,453,470,479,480,492,494,497,499,508,516,530,586,605,609,618,621,626,633,655,670,688,690,691,726,727,746,758,762,772,795,802,806,808,818,836,933,936,948,961,964,970,983 +draft_59657_00195 15,20,26,44,45,60,80,89,92,99,146,153,159,161,207,222,229,231,236,243,244,270,285,314,343,360,366,371,379,401,414,417,453,479,489,492,499,508,516,530,566,605,609,613,618,621,623,626,655,659,670,674,686,690,726,727,758,762,769,772,793,795,802,806,808,818,851,873,883,936,948,949,952,964,970,971,983,1009,1022 +draft_59657_00196 15,20,26,44,45,58,60,77,80,89,92,99,136,146,153,159,161,173,175,207,222,229,231,236,243,244,270,276,285,314,318,332,343,360,366,371,382,401,453,479,480,492,499,508,516,530,605,609,618,621,626,655,670,686,690,726,727,746,758,762,769,772,795,802,806,808,818,836,883,922,933,936,941,948,957,964,970,971,983,1009 +draft_59657_00197 1,15,20,26,45,60,80,86,89,92,99,146,153,159,197,207,222,231,236,243,270,285,288,314,325,331,343,347,360,366,371,381,414,453,470,474,479,492,494,499,508,516,530,566,567,586,606,609,610,618,621,626,637,641,670,688,692,698,712,726,727,746,752,772,795,802,806,808,815,820,851,884,923,948,949,952,961,964,970,1022 +draft_59657_00198 15,20,21,26,45,58,60,80,89,92,95,99,146,153,159,207,216,222,231,236,237,243,244,270,285,288,314,332,343,360,366,371,382,388,401,453,470,479,480,492,494,497,499,508,516,530,586,605,609,618,621,626,633,655,670,688,690,691,726,727,746,758,762,772,795,802,806,808,818,836,933,936,948,961,964,970,983 +draft_59657_00199 15,39,54,57,89,122,134,138,139,153,161,173,185,220,245,267,269,288,340,347,370,379,446,452,454,459,461,506,508,524,533,538,555,569,575,580,582,626,637,645,649,662,671,675,763,784,791,806,836,841,846,850,872,877,901,918,920,930,936,948,954,964,968,974,1019 +draft_59657_00200 15,18,23,47,64,67,85,89,113,134,206,207,216,226,245,264,337,390,405,481,506,508,563,582,584,615,626,643,652,662,692,745,768,776,778,785,802,810,851,860,863,887,889,910,948,984,1003,1006 +draft_59657_00201 15,54,57,89,122,134,139,153,161,173,185,220,245,266,340,347,370,379,446,452,461,506,508,524,533,538,555,569,575,580,582,584,588,626,649,662,671,675,692,693,743,763,784,791,806,836,841,850,918,920,930,936,948,954,964,968,974,1019 +draft_59657_00202 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +draft_59657_00203 15,54,57,79,89,122,134,139,150,153,161,173,185,220,245,269,300,340,347,364,370,379,446,452,461,475,492,506,508,524,533,538,555,566,569,575,580,582,588,600,626,649,662,671,672,675,692,763,784,787,791,806,836,841,850,900,918,920,930,936,948,954,964,968,974,1019 +draft_59657_00204 9,14,15,49,62,67,89,96,115,128,131,134,145,146,149,153,172,175,177,190,210,233,236,237,270,311,350,356,360,395,421,422,450,458,461,467,473,487,508,515,516,524,530,532,550,588,591,596,600,606,614,615,653,662,668,683,700,728,754,756,764,772,778,785,788,817,843,848,870,873,900,968,970,972,981,994,1009,1012 +draft_59657_00205 32,54,57,79,89,121,130,134,139,153,163,165,167,169,236,245,256,269,277,300,302,347,364,369,374,391,412,434,452,461,492,506,508,524,525,555,566,569,588,600,626,638,657,662,680,692,719,763,766,785,791,806,810,919,936,952,954,968,974 +draft_59657_00206 32,54,57,89,130,134,139,153,163,167,169,236,245,256,266,277,302,347,369,374,391,412,434,452,461,506,508,524,555,569,588,626,638,657,662,680,692,693,719,743,763,766,785,791,796,806,810,919,936,952,954,968,974 +draft_59657_00207 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +draft_59657_00208 8,20,24,32,54,57,89,94,125,130,132,134,139,153,163,165,167,169,170,219,236,245,256,269,277,300,302,339,347,363,364,369,374,391,412,425,434,435,452,461,466,475,492,506,508,524,555,562,565,569,600,626,635,638,657,662,677,680,692,719,727,763,766,785,790,791,806,810,840,872,900,905,915,919,936,952,954,968,974,995,1006 +draft_59657_00209 24,32,54,57,73,89,125,130,132,134,139,153,163,165,167,169,170,236,245,256,269,277,300,302,311,326,327,330,339,346,347,364,369,374,391,412,434,435,452,461,466,475,492,506,508,524,555,562,565,569,600,626,638,657,660,662,680,686,692,719,763,766,785,787,791,806,810,900,905,915,919,936,952,954,968,974,988 +draft_59657_00210 20,24,32,54,57,89,130,134,139,153,163,165,167,169,193,236,245,256,263,269,277,300,302,311,326,327,330,346,347,364,369,374,376,391,412,434,435,452,461,466,474,475,492,494,506,508,516,524,536,545,555,558,565,569,600,611,626,638,641,657,662,680,692,719,727,762,763,766,773,785,787,791,806,810,900,905,915,919,936,948,952,954,960,968,974 +draft_59657_00211 15,20,21,26,58,60,89,94,95,153,207,216,222,231,237,244,261,285,288,330,332,343,382,388,401,453,470,480,492,494,497,499,508,530,586,605,609,618,626,633,655,670,677,688,690,691,726,727,746,752,758,762,772,795,802,806,818,836,933,936,948,961,964,983 +draft_59657_00212 32,54,57,79,89,130,134,139,150,153,163,165,167,169,236,245,256,269,277,300,302,347,364,369,374,391,412,434,452,461,475,492,506,508,524,555,566,569,588,600,626,638,657,662,672,680,692,719,763,766,785,791,806,810,900,919,936,952,954,968,974 +draft_59657_00213 20,62,94,153,434,480,508,530,626,727,752,778,826,948,968,976,994 +draft_59657_00214 20,57,153,161,170,203,207,266,292,326,347,390,507,508,588,626,665,692,704,727,757,763,821,872,898,901,914,923,936,954 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..53b48c9db --- /dev/null +++ b/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,148 @@ +id bits.on +draft_59657_00004 15,35,57,89,109,127,128,134,139,153,173,245,266,283,314,346,347,405,413,442,452,460,461,465,481,508,523,524,555,560,588,596,615,626,657,687,692,716,743,763,765,814,816,824,833,887,894,924,928,932,936,952,954,964,968,974,980 +draft_59657_00007 20,57,113,138,190,207,298,347,387,438,508,571,626,656,692,718,727,769,802,877,948,954,1011 +draft_59657_00008 5,15,20,26,35,39,42,49,60,64,76,85,87,89,94,107,118,120,152,153,170,180,207,222,228,231,252,275,285,290,316,326,351,356,368,370,391,401,408,420,424,437,497,499,508,515,541,552,594,602,609,626,664,677,690,726,727,753,755,758,759,772,778,802,818,860,878,890,920,936,948,949,964,976,999,1009 +draft_59657_00009 20,87,94,153,207,254,419,432,500,508,626,654,719,727,731,748,802,948,994 +draft_59657_00010 20,57,94,107,153,207,266,292,347,368,390,398,436,500,508,588,626,692,694,727,757,763,872,915,954 +draft_59657_00012 11,20,57,94,100,107,153,207,266,274,289,292,347,390,508,588,599,603,620,626,692,701,727,757,758,763,954,978 +draft_59657_00013 12,15,20,47,56,64,89,94,97,107,111,134,153,169,202,203,207,223,226,231,245,249,261,264,278,289,297,325,337,362,367,374,391,405,450,474,480,481,496,506,508,516,524,528,530,550,559,582,586,588,598,615,626,635,643,654,655,662,727,736,739,752,767,776,778,789,803,810,821,843,860,874,887,889,890,893,896,897,910,942,945,950,968,1005 +draft_59657_00014 11,20,37,55,57,65,87,94,107,153,207,266,274,292,347,390,508,533,538,588,626,646,692,701,727,757,758,763,941,954,978,1015 +draft_59657_00015 15,64,74,124,134,141,163,207,226,239,245,264,279,299,337,390,405,435,481,506,508,514,541,582,605,615,616,626,631,649,651,662,774,778,802,860,884,887,889,910,948,1000,1015,1018,1020 +draft_59657_00018 19,20,24,34,56,57,65,80,86,89,134,139,144,153,155,159,167,172,173,204,207,212,269,270,275,287,298,300,313,319,332,335,347,349,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,481,486,492,499,502,508,516,524,525,530,535,548,554,555,558,566,569,580,588,599,603,625,626,629,653,660,678,688,690,692,719,727,728,749,751,755,761,762,763,783,831,839,860,887,888,889,891,900,912,914,915,917,925,929,936,943,947,948,954,960,963,968,974,975,977,980,990 +draft_59657_00021 19,34,56,57,65,89,134,139,153,155,159,170,172,173,177,197,207,212,257,269,278,292,300,319,347,351,364,387,390,401,405,422,436,442,461,475,476,481,486,492,508,524,525,532,538,555,558,560,566,580,603,622,623,625,626,629,653,655,678,684,690,692,701,719,728,755,758,763,783,820,850,860,874,887,900,935,936,954,960,968,974,975,980,990,997 +draft_59657_00022 19,56,57,65,79,89,121,134,139,153,155,159,172,173,177,197,212,257,269,300,319,347,351,364,387,401,405,422,436,442,461,481,486,492,508,524,525,555,558,566,580,588,625,626,629,653,678,690,692,719,728,755,763,783,860,874,887,935,936,954,960,968,974,975,980,990,997 +draft_59657_00023 15,16,20,25,26,50,62,92,94,109,134,136,141,148,163,171,211,220,222,237,304,353,451,469,484,486,499,502,508,514,526,531,539,551,576,598,603,626,645,652,727,750,762,772,801,803,850,904,948,951,1022 +draft_59657_00026 19,56,57,65,76,89,109,134,139,153,155,159,172,173,177,197,212,266,319,347,351,387,401,405,422,436,442,461,481,486,508,524,525,555,558,566,580,588,625,626,629,653,678,690,692,719,728,743,755,763,783,874,887,935,936,954,960,968,974,975,980,990,997 +draft_59657_00027 20,50,51,62,64,94,101,137,153,154,172,186,283,295,312,321,391,396,441,480,481,508,530,588,626,727,741,752,778,826,850,864,897,948,976,994 +draft_59657_00028 89,134,153,207,210,245,252,326,388,390,426,461,464,475,508,534,551,576,626,640,656,676,789,803,873,948,981,1008 +draft_59657_00029 19,56,57,65,79,89,134,139,150,153,155,159,172,173,177,197,212,257,269,300,319,347,351,364,387,401,405,422,436,442,461,475,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,653,672,678,690,692,719,728,755,763,783,791,860,874,887,900,935,936,954,960,968,974,975,980,990,997 +draft_59657_00031 20,28,44,58,65,90,94,108,120,125,126,129,134,153,154,191,207,220,223,245,248,251,266,278,306,332,355,356,367,418,446,457,480,494,506,508,530,554,567,579,582,592,626,662,689,697,727,752,756,783,786,802,807,840,841,850,886,917,923,942,946,948,971,972,1010 +draft_59657_00032 20,28,39,58,65,66,73,77,82,126,129,134,138,153,154,180,191,207,220,223,236,245,248,266,293,299,332,356,357,367,387,391,405,418,423,474,490,494,495,506,508,525,530,541,567,575,579,582,592,614,615,620,627,649,662,663,671,687,689,727,756,772,783,786,840,841,850,853,885,911,918,941,942,946,947,948,949,963,997 +draft_59657_00036 57,79,89,121,134,139,153,159,173,177,197,212,245,257,269,274,300,347,351,364,387,401,405,442,452,460,461,465,481,492,508,523,524,525,555,560,566,588,596,615,626,631,657,681,692,716,719,763,765,807,833,860,874,887,928,936,952,954,968,974,980,997 +draft_59657_00037 8,15,20,26,39,47,60,64,71,76,85,87,89,94,120,146,153,163,170,182,207,215,216,222,223,228,231,245,249,260,261,285,300,347,381,391,398,424,461,478,480,491,493,499,500,503,508,530,539,558,562,580,585,586,588,590,594,606,609,614,626,635,664,677,697,710,719,726,727,741,752,758,759,767,772,801,802,860,872,909,915,928,936,948,964,967,972,974,976 +draft_59657_00038 15,20,26,39,60,71,76,85,86,87,89,94,120,146,153,163,170,182,197,204,207,215,222,223,228,231,236,261,285,347,381,391,398,424,479,480,491,499,503,508,530,580,589,594,606,609,614,626,664,689,697,710,726,727,741,752,758,759,772,801,802,820,860,909,910,915,923,936,948,964,967,972,976 +draft_59657_00039 5,15,20,26,49,60,76,85,86,87,89,94,108,118,146,153,163,166,182,197,204,207,222,228,231,236,261,281,285,326,347,351,352,381,402,408,424,480,482,499,508,530,566,589,606,609,626,657,689,710,713,727,741,752,753,759,772,777,802,820,851,860,879,910,923,936,948,964,969,976,987,998,999,1003,1009,1022 +draft_59657_00040 15,20,26,39,60,71,76,85,87,89,94,120,153,163,170,182,207,215,222,223,231,252,261,285,290,316,370,391,398,401,424,437,480,491,499,503,508,530,580,594,602,609,614,626,664,690,697,710,726,727,752,758,759,772,801,802,818,860,909,915,936,948,964,967,972,976 +draft_59657_00041 5,15,20,26,49,60,76,85,87,89,94,108,118,153,163,182,207,222,228,231,252,261,281,285,290,316,326,340,351,352,401,402,408,424,437,480,482,499,508,530,566,609,626,657,690,710,713,727,752,753,759,772,777,802,818,851,860,879,936,948,964,969,976,987,999,1003,1009,1015,1022 +draft_59657_00042 5,15,20,26,35,39,49,60,64,76,85,87,89,94,118,120,152,153,163,170,180,182,207,222,228,231,252,261,281,285,290,316,326,351,368,370,391,401,408,420,424,437,480,499,508,530,552,594,602,609,626,664,690,710,726,727,752,753,758,759,772,802,818,860,936,948,949,964,976,999,1009 +draft_59657_00043 5,15,20,26,35,39,49,60,64,76,85,86,87,89,94,118,120,146,152,153,163,170,180,182,197,204,207,222,228,231,236,261,281,285,326,347,351,368,381,391,408,420,424,479,480,499,508,530,552,589,594,606,609,626,664,689,710,726,727,741,752,753,758,759,772,802,820,860,910,923,936,948,949,964,976,999,1009 +draft_59657_00045 57,76,89,109,134,139,153,159,173,177,197,212,245,266,274,347,351,387,401,405,442,452,460,461,465,481,508,523,524,555,560,588,596,615,626,631,657,681,692,716,719,743,763,765,807,833,874,887,928,936,952,954,968,974,980,997 +draft_59657_00046 19,20,24,56,57,65,80,86,89,113,134,139,144,153,155,159,167,172,173,186,204,207,212,269,270,275,287,298,300,313,319,347,353,360,364,366,369,387,390,401,405,415,422,423,436,442,461,467,475,481,486,492,499,502,508,516,524,525,530,535,548,554,555,558,566,574,580,588,599,603,607,625,626,629,653,660,664,678,688,690,692,719,727,728,749,751,755,761,763,783,831,860,887,888,891,900,912,914,917,925,929,936,948,954,960,963,968,974,975,977,980,990 +draft_59657_00048 57,89,114,123,134,138,139,153,159,173,177,197,212,233,245,267,269,274,288,347,351,387,401,405,442,452,459,460,461,465,478,481,508,523,524,555,560,596,615,626,631,645,654,657,681,710,716,719,763,765,807,833,846,849,872,874,877,887,920,928,936,952,954,968,974,980,997 +draft_59657_00049 14,15,41,50,63,67,79,89,132,134,137,139,145,146,159,163,166,212,234,274,288,304,316,319,352,369,401,405,422,424,461,463,491,508,524,525,539,547,613,622,626,631,666,675,691,711,718,719,731,746,747,783,804,814,815,816,818,924,936,960,968,974,985,1013,1015 +draft_59657_00050 15,19,56,65,89,134,139,146,152,155,168,172,212,251,252,267,269,288,318,319,369,401,405,422,427,436,461,481,486,508,524,525,539,540,547,557,558,566,580,625,626,629,653,678,690,691,711,719,728,741,747,754,755,769,783,816,817,887,936,960,968,974,975,979,990,1009 +draft_59657_00051 20,56,80,94,105,107,112,118,128,129,141,153,207,209,217,231,242,257,270,279,348,365,366,429,480,481,507,508,516,530,552,567,575,583,626,635,662,674,692,727,739,757,776,789,790,812,824,829,871,915,917,927,947,1005 +draft_59657_00052 15,19,56,57,65,89,109,127,128,134,139,153,172,173,266,283,314,319,347,405,413,422,436,442,461,480,481,486,508,524,525,555,558,566,580,588,625,626,629,678,687,690,692,717,728,743,755,763,781,783,794,814,816,824,887,932,936,954,960,964,968,974,975,980,1021 +draft_59657_00053 15,19,56,57,65,79,89,127,128,134,139,150,153,172,173,269,283,300,314,319,347,364,405,413,422,436,442,461,475,480,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,672,678,687,690,692,717,728,755,763,781,783,791,794,814,824,860,887,900,932,936,954,960,964,968,974,975,980,1021 +draft_59657_00054 15,35,57,79,89,127,128,134,139,150,153,173,245,269,283,300,314,346,347,364,405,413,442,452,460,461,465,475,481,492,508,523,524,555,560,566,588,596,600,615,626,657,672,687,692,716,763,765,791,814,824,833,860,887,894,900,924,928,932,936,952,954,964,968,974,980 +draft_59657_00055 5,7,15,20,26,37,47,49,60,76,85,87,89,94,108,118,146,153,163,182,195,204,207,216,222,228,231,247,249,260,261,281,285,300,326,337,347,351,352,381,402,408,424,461,478,480,482,493,499,508,530,562,566,586,590,606,609,626,657,677,710,713,719,727,741,752,753,759,772,777,779,799,802,851,860,865,879,928,936,948,950,964,969,973,974,976,987,998,999,1003,1009,1022 +draft_59657_00056 57,153,154,207,230,266,274,278,288,292,347,378,390,508,588,623,626,684,692,701,757,758,763,820,850,954 +draft_59657_00057 11,15,20,65,94,107,153,207,323,326,390,508,533,538,562,576,626,646,701,727,839,941,978,1015 +draft_59657_00058 57,103,153,155,207,266,278,292,347,390,487,508,588,591,626,684,692,744,757,761,763,850,896,954 +draft_59657_00059 15,50,57,64,67,70,89,109,120,127,128,129,131,132,134,139,153,163,168,173,245,266,283,309,314,319,337,347,405,413,422,442,461,481,486,506,508,524,555,582,588,615,626,631,662,669,687,692,743,763,783,791,792,814,816,824,853,860,868,887,889,932,936,954,964,968,974,980 +draft_59657_00060 15,50,57,64,67,70,79,89,120,127,128,129,131,132,134,139,150,153,163,168,173,245,269,283,300,309,314,319,337,347,364,405,413,422,442,461,475,481,486,492,506,508,524,555,566,582,588,600,615,626,631,662,669,672,687,692,763,783,791,792,814,824,853,860,868,887,889,900,932,936,954,964,968,974,980 +draft_59657_00064 20,55,57,83,138,153,207,244,278,291,292,325,326,347,390,393,441,507,508,533,538,552,588,620,626,662,665,701,727,758,763,872,877,898,954,1011 +draft_59657_00065 15,57,79,89,127,128,134,139,150,153,167,169,173,236,245,269,277,283,300,314,347,364,413,434,440,442,452,461,475,492,506,508,524,555,566,569,588,600,620,626,657,662,672,687,692,763,764,766,791,806,814,824,860,900,932,936,952,954,964,968,974,980 +draft_59657_00066 20,57,64,79,120,121,153,167,173,234,269,280,346,347,361,364,419,430,492,507,508,523,530,537,566,588,625,626,652,663,692,698,756,757,762,763,801,847,850,896,948,954,960,1014 +draft_59657_00067 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57,64,67,79,89,120,121,129,132,134,139,145,153,159,163,168,173,177,197,209,212,245,257,269,300,304,309,319,337,347,351,364,387,401,405,422,442,461,481,486,492,506,508,524,525,555,566,582,588,615,626,631,662,669,692,719,722,763,783,792,860,868,874,887,889,936,954,968,974,980,997,1004 +draft_59657_00076 20,57,64,79,120,121,153,167,269,280,346,347,361,364,419,430,492,507,508,523,530,537,566,588,626,652,663,692,698,756,757,762,763,801,847,850,896,948,954,960,1014 +draft_59657_00077 15,24,57,60,67,85,87,89,153,206,311,326,347,351,402,410,442,461,508,523,527,562,588,599,626,689,692,719,743,894,936,954,974 +draft_59657_00078 37,55,57,153,170,207,266,274,278,292,347,359,390,508,533,538,588,623,626,684,692,701,757,758,763,820,850,913,954,1010,1016 +draft_59657_00079 20,56,94,105,107,128,129,141,153,186,207,217,231,257,270,357,365,366,387,480,481,508,516,530,583,626,674,692,706,727,739,757,776,789,812,829,834,871,917,927,947,952,1006 +draft_59657_00082 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19,20,24,44,56,57,65,71,72,75,89,123,126,134,138,139,153,167,168,172,173,177,210,212,233,235,257,267,269,276,297,300,316,319,341,347,351,359,364,387,405,406,422,432,436,442,443,445,459,460,461,467,481,486,487,492,508,524,525,528,550,555,558,566,569,580,588,599,612,625,626,627,629,653,669,678,690,692,706,710,719,721,727,728,745,755,763,783,795,808,810,823,843,846,860,861,871,877,881,887,897,898,899,918,936,954,960,965,966,968,974,975,990,1005 +draft_59657_00163 15,19,20,24,34,56,57,65,89,104,126,134,139,153,159,167,168,172,173,177,194,212,240,257,269,300,316,319,340,341,347,351,359,364,382,387,405,422,432,436,442,460,461,465,467,475,479,481,486,492,508,509,524,525,555,558,566,569,580,588,599,603,625,626,629,633,653,655,657,678,680,687,690,692,706,707,719,723,727,728,733,755,757,763,764,783,793,808,838,842,847,860,861,887,900,936,954,960,966,968,974,975,980,990,997 +draft_59657_00165 19,20,44,56,57,65,71,72,75,89,94,134,139,153,155,159,169,172,173,177,197,212,235,257,269,276,297,300,319,347,351,359,364,387,401,405,406,422,436,442,443,456,461,475,481,486,487,492,508,524,525,528,550,555,558,566,580,603,612,614,625,626,627,629,647,653,678,690,692,719,721,727,728,745,755,763,783,795,810,843,860,874,887,897,898,900,918,935,936,954,960,967,968,974,975,980,990,997,1005 +draft_59657_00167 19,20,24,34,50,56,57,62,64,65,80,86,89,106,134,139,144,153,154,155,159,167,172,173,204,207,212,269,270,275,283,287,298,300,312,313,317,319,335,347,349,360,361,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,481,483,486,492,497,499,502,508,516,524,525,530,535,548,554,555,556,558,562,566,580,588,599,603,625,626,629,642,653,660,662,678,688,690,692,719,727,728,749,751,755,760,761,763,778,781,783,826,831,850,860,864,877,887,888,889,891,900,912,914,915,917,918,925,929,936,948,954,960,963,968,974,975,977,980,990,994,1004 +draft_59657_00171 19,20,24,34,56,57,62,65,80,86,89,106,134,139,144,153,155,159,167,172,173,204,207,212,269,270,275,283,287,298,300,313,317,319,335,347,349,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,481,483,486,492,497,499,502,508,516,524,525,530,535,548,554,555,556,558,562,566,580,588,599,603,625,626,629,642,653,660,662,678,688,690,692,719,727,728,749,751,755,760,761,763,778,781,783,826,831,860,877,887,888,889,891,900,912,914,915,917,918,925,929,936,948,954,960,963,968,974,975,977,980,990,994,1004 +draft_59657_00172 20,80,113,118,144,153,159,186,207,270,298,313,326,353,360,366,387,390,423,467,482,502,508,516,530,535,554,574,607,626,664,669,681,688,727,751,763,831,888,917,929,948,977 +draft_59657_00173 20,80,110,118,144,153,159,207,270,298,313,326,360,363,366,384,390,407,423,467,482,492,502,508,516,530,535,552,554,626,664,669,681,688,727,748,751,763,831,888,889,915,917,929,948,977 +draft_59657_00174 20,94,118,144,145,153,207,270,313,326,360,390,423,467,480,482,502,508,516,530,535,541,554,626,669,681,688,727,752,763,857,888,917,948,977 +draft_59657_00175 19,20,24,34,56,57,62,65,80,89,106,123,134,138,139,144,153,155,159,172,173,196,204,207,212,221,233,257,267,269,270,275,283,287,298,313,317,319,335,336,347,349,360,363,366,369,384,387,390,401,405,415,422,423,436,442,459,461,467,481,483,486,497,499,502,508,516,524,525,530,535,548,554,555,556,558,562,566,580,605,625,626,629,642,653,662,678,688,690,719,727,728,734,744,749,751,755,760,761,763,778,781,783,826,831,833,846,849,851,872,877,887,888,889,891,915,917,918,925,929,936,948,954,960,968,974,975,977,990,994,1004 +draft_59657_00176 34,37,57,153,170,207,266,274,278,292,347,390,476,508,532,538,588,623,626,684,692,701,757,758,763,820,850,954 +draft_59657_00177 20,57,94,144,153,154,223,259,280,341,355,421,480,481,508,553,596,603,626,670,692,697,704,727,780,783,880,915,916,948,954 +draft_59657_00179 20,57,77,94,107,141,153,207,266,292,347,396,438,481,508,588,626,692,715,727,757,763,776,789,861,954 +draft_59657_00180 19,20,24,34,56,57,65,80,86,89,124,134,139,144,153,155,159,167,172,173,204,207,212,269,270,275,287,294,298,300,313,317,319,335,347,349,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,481,486,492,499,502,508,516,524,525,530,535,548,554,555,558,566,580,588,599,603,625,626,629,642,653,660,672,678,688,690,692,719,727,728,749,751,755,761,763,783,831,835,856,860,887,888,889,891,900,912,914,915,917,925,929,936,948,954,960,963,968,974,975,977,980,990,994 +draft_59657_00181 15,20,80,89,94,134,199,201,245,264,411,429,508,554,626,662,677,727,772,842,954,1022 +draft_59657_00183 20,67,94,107,134,141,148,151,153,165,192,207,217,225,231,251,278,319,326,349,350,409,420,481,508,524,545,552,558,626,632,658,727,740,748,771,776,778,789,806,821,850,858,903,944,955,968 +draft_59657_00185 20,57,88,125,153,207,266,274,292,326,347,356,390,507,508,588,603,620,626,665,692,701,727,757,758,763,873,898,954,973,978 +draft_59657_00186 15,20,83,153,207,278,291,323,325,326,390,393,507,508,533,538,562,576,620,626,662,665,701,727,786,898 +draft_59657_00187 15,153,207,268,300,323,326,390,533,538,562,576,580,626,638,701,775,918,944 +draft_59657_00189 19,20,24,34,56,57,62,65,80,86,89,106,134,139,144,153,155,159,167,172,173,204,207,212,269,270,275,283,287,298,300,313,317,319,335,347,349,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,481,483,486,492,497,499,502,508,516,524,525,530,535,548,554,555,556,558,562,566,580,588,599,603,625,626,629,642,653,660,662,678,688,690,692,719,727,728,749,751,755,760,761,763,778,781,783,826,831,860,877,887,888,889,891,900,912,914,915,917,918,925,929,936,948,954,960,963,968,974,975,977,980,990,994,1004 +draft_59657_00192 19,20,21,24,34,56,57,65,80,86,89,94,134,139,144,153,155,159,167,172,173,204,207,212,269,270,275,287,298,300,313,317,319,335,347,349,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,480,481,486,492,499,502,508,516,524,525,530,535,548,554,555,558,562,566,580,588,599,603,605,625,626,629,642,653,660,678,688,690,692,719,727,728,749,751,752,755,761,763,783,831,860,877,887,888,889,891,900,912,914,915,917,925,926,929,936,943,948,954,960,963,968,974,975,977,980,990 +draft_59657_00194 4,15,20,26,39,45,60,71,76,80,85,87,89,92,99,120,146,153,159,163,170,207,215,222,223,231,236,243,252,270,285,290,314,316,360,366,370,391,398,401,424,437,479,491,499,503,508,516,524,530,580,594,602,609,614,626,664,690,697,726,727,758,759,772,801,802,808,818,860,909,915,936,948,964,967,970,972,976 +draft_59657_00195 4,5,15,20,26,45,49,60,76,80,85,87,89,92,99,108,118,146,153,159,163,207,222,228,231,236,243,252,270,281,285,290,314,316,326,340,351,352,360,366,401,402,408,424,437,479,482,499,508,516,524,530,566,609,626,657,690,713,727,753,759,772,777,802,808,818,851,860,879,936,948,964,969,970,976,987,999,1003,1009,1015,1022 +draft_59657_00196 4,5,15,20,26,35,39,45,49,60,64,76,80,85,87,89,92,99,118,120,146,152,153,159,163,170,180,207,222,228,231,236,243,252,270,281,285,290,314,316,326,351,360,366,368,370,391,401,408,420,424,437,479,499,508,516,524,530,552,594,602,609,626,664,690,726,727,753,758,759,772,802,808,818,860,936,948,949,964,970,976,999,1009 +draft_59657_00197 4,15,20,26,45,49,60,72,76,80,85,86,87,89,92,99,108,146,153,159,163,166,197,204,205,207,215,222,223,231,236,243,270,285,314,347,360,366,381,424,479,499,503,508,516,524,530,566,589,594,606,609,613,626,632,689,697,705,727,741,759,772,801,802,808,820,851,852,860,879,887,909,910,923,948,964,969,970,976,987,998,1022 +draft_59657_00198 4,5,15,20,26,45,60,71,76,80,85,87,89,92,99,146,153,159,163,207,215,222,223,231,236,243,252,270,285,290,314,316,360,366,398,401,413,424,426,437,459,479,491,497,499,503,508,516,524,530,551,580,594,602,609,614,626,668,690,697,726,727,738,758,759,772,801,802,808,818,837,850,860,909,936,948,964,970,976 +draft_59657_00199 15,57,89,127,128,134,138,139,153,173,185,220,233,245,267,269,283,288,301,303,314,340,347,379,413,418,442,459,461,477,506,508,524,533,555,569,575,582,626,637,638,645,649,662,671,675,687,763,806,814,824,846,872,874,877,901,918,932,936,948,954,964,968,974,980 +draft_59657_00201 15,57,89,109,127,128,134,139,153,173,185,220,245,266,283,301,303,314,340,347,379,413,442,461,477,506,508,524,533,555,569,575,582,588,626,638,649,662,671,675,687,692,743,763,806,814,816,824,874,918,932,936,948,954,964,968,974,980 +draft_59657_00203 15,57,79,89,127,128,134,139,150,153,173,185,220,245,269,283,300,301,303,314,340,347,364,379,413,442,461,475,477,492,506,508,524,533,555,566,569,575,582,588,600,626,638,649,662,671,672,675,687,692,763,791,806,814,824,860,874,900,918,932,936,948,954,964,968,974,980 +draft_59657_00205 57,79,89,121,134,139,153,159,167,169,173,177,197,212,227,236,245,257,269,277,285,300,347,351,361,364,387,401,434,442,452,461,492,506,508,524,525,555,566,569,588,626,630,657,662,692,719,763,766,806,860,874,936,952,954,968,974,980,997 +draft_59657_00206 57,76,89,109,134,139,153,159,167,169,173,177,197,212,227,236,245,266,277,285,347,351,361,387,401,434,442,452,461,506,508,524,555,569,588,626,630,657,662,692,719,743,763,766,806,874,936,952,954,968,974,980,997 +draft_59657_00208 20,24,37,47,57,60,66,87,89,94,118,134,139,153,159,167,169,173,177,197,204,212,227,236,245,257,269,277,285,300,347,351,361,364,387,401,425,434,442,452,461,475,492,506,508,524,527,555,562,565,569,626,630,657,661,662,677,692,719,727,763,766,779,799,806,852,860,865,874,894,900,915,936,952,954,964,968,974,975,980,997 +draft_59657_00210 20,24,57,66,85,87,89,107,112,134,139,153,159,167,169,173,177,197,212,227,236,245,257,263,269,277,285,300,311,312,326,334,347,351,361,364,374,387,401,402,410,434,442,452,461,474,475,492,506,507,508,516,524,555,565,569,626,630,643,657,662,692,703,719,727,743,762,763,766,790,806,860,874,900,915,925,936,948,952,954,960,964,968,974,980,997 +draft_59657_00211 5,15,20,26,60,71,76,85,87,89,94,153,163,182,207,215,222,223,231,252,261,285,290,316,398,401,413,424,426,437,459,480,491,497,499,503,508,530,551,580,594,602,609,614,626,668,690,697,710,726,727,738,752,758,759,772,801,802,818,837,850,860,909,936,948,964,976 +draft_59657_00212 57,79,89,134,139,150,153,159,167,169,173,177,197,212,227,236,245,257,269,277,285,300,347,351,361,364,387,401,434,442,452,461,475,492,506,508,524,555,566,569,588,600,626,630,657,662,672,692,719,763,766,791,806,860,874,900,936,952,954,968,974,980,997 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..416f0dcb9 --- /dev/null +++ b/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,214 @@ +id bits.on +draft_59657_00001 22,53,54,66,89,90,92,95,97,104,110,111,112,117,123,128,131,132,133,136,139,140,146,151,154,155,156,157,158,159,161,164,165 +draft_59657_00002 22,54,66,84,90,95,104,111,112,123,131,133,139,151,154,156,157,158,159,161,164,165 +draft_59657_00003 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +draft_59657_00004 29,37,38,43,48,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +draft_59657_00006 29,43,48,69,72,90,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,153,154,155,157,159,164 +draft_59657_00007 29,48,49,69,72,102,106,112,123,124,126,130,136,139,140,146,148,152,154,157,159,160,164 +draft_59657_00008 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +draft_59657_00009 72,91,114,115,123,136,139,146,149,152,154,155,157,159,160,164 +draft_59657_00010 29,43,48,54,69,72,89,90,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +draft_59657_00011 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +draft_59657_00012 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +draft_59657_00013 25,38,43,49,53,54,62,65,75,77,78,79,80,82,83,84,85,90,91,92,95,96,97,98,100,104,105,106,110,111,113,117,119,120,121,122,123,125,127,131,132,133,135,136,137,138,139,140,142,143,144,145,146,147,148,151,153,154,155,156,157,158,159,161,162,163,164,165 +draft_59657_00014 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +draft_59657_00015 25,38,43,53,54,65,72,77,78,79,80,82,84,90,91,92,95,97,98,100,105,106,108,110,111,113,117,119,120,121,127,131,133,135,137,139,142,143,144,145,146,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +draft_59657_00016 89,104,115,123,132,136,139,146,152,154,155,157,159,160,164 +draft_59657_00017 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +draft_59657_00018 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +draft_59657_00019 50,76,90,91,99,104,123,131,132,136,139,140,146,154,155,157,159,164 +draft_59657_00020 29,38,48,57,62,65,69,72,75,77,79,80,82,83,84,85,89,92,95,96,97,98,101,102,105,106,109,110,112,117,120,121,122,124,127,130,131,132,133,135,137,139,140,142,143,146,148,151,152,153,155,156,157,158,159,161,162,163,164,165 +draft_59657_00021 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b/processed_data/draft_59657/draft_59657_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..efe948e82 --- /dev/null +++ b/processed_data/draft_59657/draft_59657_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,148 @@ +id bits.on +draft_59657_00004 29,37,38,43,48,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +draft_59657_00007 29,48,49,69,72,102,106,112,123,124,126,130,136,139,140,146,148,152,154,157,159,160,164 +draft_59657_00008 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +draft_59657_00009 72,91,114,115,123,136,139,146,149,152,154,155,157,159,160,164 +draft_59657_00010 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29,38,48,49,53,54,57,62,65,66,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +draft_59657_00176 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +draft_59657_00177 25,29,43,48,53,69,77,78,84,85,86,90,93,94,95,97,100,102,104,106,112,115,117,119,122,123,124,130,131,132,136,139,140,142,146,148,151,153,154,155,156,157,158,159,160,161,164 +draft_59657_00179 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +draft_59657_00180 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +draft_59657_00181 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 +draft_59657_00183 54,65,75,82,83,84,85,90,91,95,96,100,104,109,111,118,121,122,123,128,129,131,136,137,138,139,140,142,144,146,147,148,150,151,153,154,155,156,157,158,159,161,162,164,165 +draft_59657_00185 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,128,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 +draft_59657_00186 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,154,155,157,159,164 +draft_59657_00187 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +draft_59657_00189 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +draft_59657_00192 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +draft_59657_00194 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +draft_59657_00195 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +draft_59657_00196 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +draft_59657_00197 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,126,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +draft_59657_00198 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +draft_59657_00199 29,37,48,49,57,62,65,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +draft_59657_00201 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +draft_59657_00203 29,37,43,48,53,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +draft_59657_00205 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +draft_59657_00206 29,37,43,48,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +draft_59657_00208 29,37,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +draft_59657_00210 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +draft_59657_00211 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +draft_59657_00212 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..b7da9c35d --- /dev/null +++ b/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,214 @@ +id bits.on +draft_59657_00001 10,11,15,19,20,21,116,117,284,285,286,287,300,309,333,334,337,341,345,352,353,381,391,393,394,407,421,440,441,444,452,453,536,537,567,580,581,582,589,603,614,618,638,639,643,644,646,657,660 +draft_59657_00002 10,11,15,19,20,116,117,284,285,286,287,300,309,333,334,337,341,345,352,353,381,394,407,421,441,444,453,536,537,567,580,618,638,644 +draft_59657_00003 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,632,635,638,640,641,642,643,652,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,757,762,799,820,825 +draft_59657_00004 10,11,12,15,16,19,20,21,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +draft_59657_00006 10,19,20,21,31,284,285,287,309,315,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,538,568,664 +draft_59657_00007 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,408,412,421,426,441,444,453,457,463,536,538,568 +draft_59657_00008 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00009 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,709,711 +draft_59657_00010 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,582,618,640,643,664 +draft_59657_00011 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +draft_59657_00012 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,618,638,640,643,664,682,687 +draft_59657_00013 10,11,12,13,15,16,17,19,20,21,144,149,150,179,180,181,182,184,185,186,193,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,359,366,371,372,376,377,378,379,380,381,382,385,388,390,391,392,393,394,397,400,401,404,407,417,419,421,431,435,438,439,440,441,442,443,444,447,448,450,451,452,453,454,465,471,473,483,485,488,489,491,494,496,500,503,505,507,517,520,521,524,525,528,529,531,536,537,539,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,614,618,619,622,624,625,629,634,635,637,638,641,644,646,647,648,655,657,658,660,661,665,666,669,672,673,674,675,678,679,680,681,683,684,685,686,689,691,693,694,695,696,705,708,709,710,711,717,780 +draft_59657_00014 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +draft_59657_00015 10,11,12,15,16,17,19,20,179,181,182,184,185,186,256,257,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,359,366,367,375,376,377,378,379,380,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,438,439,440,442,443,444,450,451,452,454,462,465,473,483,485,488,489,494,496,500,505,507,520,524,528,529,531,536,537,539,540,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,612,614,618,622,625,629,637,638,639,648,655,657,658,664,674,675,683,684 +draft_59657_00016 10,11,19,20,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,536,580,582,589,618,638,643 +draft_59657_00017 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,433,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +draft_59657_00018 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +draft_59657_00019 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,673,679,682,687,688 +draft_59657_00020 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +draft_59657_00021 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,432,437,438,439,442,443,444,448,449,450,451,454,457,463,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,582,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,655,657,658,660,663,664,675,681,682,683,684,685,687,691,692,694,703 +draft_59657_00022 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +draft_59657_00023 10,11,12,13,19,20,179,183,284,285,287,309,333,334,335,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,517,525,554,557,565,574,583,600,620,641,661,665,668,672,679,680,689,697,698,709,710,711,712 +draft_59657_00024 10,11,19,20,21,284,285,287,309,333,342,345,353,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,687,688,691,694,695 +draft_59657_00025 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,463,536,538,580,618,638,709 +draft_59657_00026 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +draft_59657_00027 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685 +draft_59657_00028 10,11,19,20,21,144,150,284,285,287,309,333,340,342,345,347,353,367,381,406,407,417,421,441,442,444,453,463,491,499,525,538,554,557,568,572,574,595,615,618,620,638,640,641,642,661,663,664,667,672,679,682 +draft_59657_00029 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +draft_59657_00030 10,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,581,618,639,644 +draft_59657_00031 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,546,550,553,554,556,557,565,571,578,579,580,583,585,586,593,594,596,601,604,608,609,614,618,619,629,634,635,638,641,644,646,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713 +draft_59657_00032 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,284,285,286,287,300,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,546,550,553,554,556,557,565,571,578,579,580,583,585,586,593,596,601,604,608,609,614,629,634,635,638,641,644,646,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,692,693,696,699,700,703,704,705,708,709,710,711,713 +draft_59657_00033 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +draft_59657_00034 10,11,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,690,693 +draft_59657_00035 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +draft_59657_00036 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +draft_59657_00037 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00038 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00039 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00040 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00041 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00042 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00043 10,11,12,13,19,20,21,22,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00044 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 +draft_59657_00045 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +draft_59657_00046 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,414,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +draft_59657_00047 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,375,376,381,391,392,394,407,419,421,441,444,451,453,489,520,537,541,561,567,597,603,655,660 +draft_59657_00048 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +draft_59657_00049 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +draft_59657_00050 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +draft_59657_00051 10,11,12,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +draft_59657_00052 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +draft_59657_00053 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +draft_59657_00054 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +draft_59657_00055 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00056 10,11,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,618,638,640,643,664,687 +draft_59657_00057 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +draft_59657_00058 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,582,643,664 +draft_59657_00059 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +draft_59657_00060 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +draft_59657_00061 10,19,20,21,31,284,285,287,309,315,333,342,345,347,353,367,407,408,412,421,426,433,444,457,463,538,572,618,640 +draft_59657_00062 10,19,34,284,294,369,375,413,415,458 +draft_59657_00063 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,682,685,687,691,694,695 +draft_59657_00064 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,689,690,691,693,694,699,702,706 +draft_59657_00065 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +draft_59657_00066 10,11,12,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,435,442,447,457,491,525,557,574,583,600,620,641,661,679 +draft_59657_00067 10,11,12,13,15,16,17,19,20,21,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,360,366,371,372,373,374,376,377,378,379,380,381,382,385,387,388,389,390,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,439,440,441,442,443,444,446,447,448,450,451,452,453,454,465,471,473,483,485,486,488,489,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,528,529,531,536,537,539,540,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,614,618,619,622,624,625,629,634,635,637,638,641,644,646,647,648,655,657,658,660,661,665,666,669,672,673,674,675,678,679,680,681,683,684,685,686,689,691,693,694,695,696,705,708,709,710,711,717,780 +draft_59657_00068 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,694,702 +draft_59657_00069 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,694,702 +draft_59657_00070 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,517,525,554,574,620,668,672,673 +draft_59657_00071 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +draft_59657_00072 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +draft_59657_00073 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,593,618,638,644,683,686 +draft_59657_00074 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +draft_59657_00075 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,720,736,757,783,799,820 +draft_59657_00076 10,11,12,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,435,442,447,457,491,525,557,574,583,600,620,641,661,679 +draft_59657_00077 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +draft_59657_00078 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +draft_59657_00079 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +draft_59657_00080 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,618,640,664 +draft_59657_00081 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,381,394,407,421,441,444,453,529,537,567 +draft_59657_00082 10,11,12,13,15,19,20,21,22,34,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,409,421,440,441,444,452,453,459,460,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00083 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00084 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00085 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00086 10,11,12,13,15,19,20,21,22,34,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,409,421,440,441,444,452,453,459,460,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00087 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +draft_59657_00088 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,409,421,440,441,444,452,453,459,460,529,536,537,541,567,580,583,593,603,614,638,644,646,647,657,660,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +draft_59657_00089 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00090 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +draft_59657_00091 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +draft_59657_00092 10,11,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,699,705 +draft_59657_00093 10,11,19,20,21,22,31,32,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +draft_59657_00094 10,11,19,20,21,22,31,32,144,147,284,285,287,309,315,333,340,342,345,347,353,367,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +draft_59657_00095 10,11,19,20,21,179,180,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +draft_59657_00096 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +draft_59657_00097 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +draft_59657_00098 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +draft_59657_00099 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +draft_59657_00100 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +draft_59657_00101 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +draft_59657_00102 10,11,12,15,16,17,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,440,441,442,443,444,446,447,448,450,451,452,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,603,608,609,612,614,618,637,638,641,644,646,647,655,657,658,660,666,675,681,683,684,685,686,692,696,703 +draft_59657_00103 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,338,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,685,687,691,692,694,695,703,709,711,712 +draft_59657_00104 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,682,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00105 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +draft_59657_00106 10,11,19,20,21,22,31,32,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +draft_59657_00107 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +draft_59657_00108 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +draft_59657_00109 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +draft_59657_00110 10,11,19,20,21,284,285,287,309,333,334,336,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 +draft_59657_00111 10,11,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,442,447,457,491,557,600,638,642 +draft_59657_00112 10,11,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,435,442,447,457,525,574,600,620 +draft_59657_00113 10,11,19,20,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,618,638,709 +draft_59657_00114 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,441,442,444,447,453,491,536,554,557,574,580,600,618,638,642,668,673,682,687,688 +draft_59657_00115 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,709,710 +draft_59657_00116 10,11,19,20,34,284,285,287,294,309,333,342,345,350,353,354,369,375,381,407,413,421,433,441,444,453,463,508,536,538,580,587,618,638 +draft_59657_00117 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +draft_59657_00118 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +draft_59657_00119 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 +draft_59657_00120 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 +draft_59657_00121 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +draft_59657_00122 10,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,414,421,441,444,453,529,536,537,567,618,644 +draft_59657_00123 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 +draft_59657_00124 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,583,593,618,638,644,681,684,685,686,692,694,695,696 +draft_59657_00125 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +draft_59657_00126 10,11,12,13,15,19,284,285,286,287,300,333,345,352,353,375,394,417,421,435,440,442,444,447,452,491,517,525,536,557,580,583,593,600,641,644,661,679,680,684,685,689,693,697,705 +draft_59657_00127 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +draft_59657_00128 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +draft_59657_00129 10,11,12,13,19,20,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +draft_59657_00130 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,840,861 +draft_59657_00131 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +draft_59657_00132 10,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,618,664 +draft_59657_00133 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +draft_59657_00134 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +draft_59657_00135 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +draft_59657_00136 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +draft_59657_00137 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +draft_59657_00138 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +draft_59657_00139 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,582,618,640,643,644 +draft_59657_00140 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +draft_59657_00141 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +draft_59657_00142 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +draft_59657_00143 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 +draft_59657_00144 10,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,582,589,618,640,643 +draft_59657_00145 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +draft_59657_00146 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +draft_59657_00147 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +draft_59657_00148 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,415,421,441,444,453,458,466,508,529,536,537,567,580,587,618,638,644 +draft_59657_00149 10,11,19,20,21,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,525,536,554,574,600,618,620,668,672,673 +draft_59657_00150 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,336,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +draft_59657_00151 10,11,19,20,21,284,285,287,309,333,334,338,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,681,685,691,694,709,711 +draft_59657_00152 10,11,19,20,21,31,284,285,287,309,315,333,334,338,342,345,347,353,367,375,381,407,408,412,421,426,441,444,453,457,536,580,582,583,618,638,640,643,681,685,691,694,709,711 +draft_59657_00153 10,11,19,20,21,22,31,32,284,285,287,309,315,333,334,338,342,345,347,353,367,375,381,407,408,412,421,426,441,444,453,457,536,580,582,583,618,638,640,643,681,685,691,694,709,711 +draft_59657_00154 10,11,19,20,21,284,285,287,309,333,334,338,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,681,685,691,694,709,711 +draft_59657_00155 1,2,3,10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +draft_59657_00156 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +draft_59657_00157 10,11,12,15,16,17,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,376,381,391,393,394,407,419,421,440,441,444,451,452,453,454,488,520,529,536,537,541,561,567,570,580,583,593,597,603,612,614,618,637,638,644,648,655,681,684,685,692,696 +draft_59657_00158 10,11,12,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,680,681,684,685,690,693 +draft_59657_00159 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,581,603,614,618,638,639,644,646,647,657,660,682,687,688 +draft_59657_00160 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 +draft_59657_00161 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +draft_59657_00162 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 +draft_59657_00163 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +draft_59657_00164 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 +draft_59657_00165 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,441,442,443,444,446,447,448,450,451,453,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,549,550,553,554,556,557,561,565,567,568,570,571,572,573,574,575,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,620,622,624,625,629,634,635,637,638,639,640,641,642,655,656,657,658,660,661,663,664,665,666,668,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 +draft_59657_00166 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +draft_59657_00167 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,435,438,439,440,442,443,444,447,448,450,451,452,454,457,463,465,473,483,485,486,488,491,492,496,500,505,507,508,517,520,522,524,525,529,531,536,538,539,541,546,548,550,556,557,561,567,568,570,572,573,580,581,583,586,587,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,644,646,647,655,657,658,659,660,661,663,664,675,679,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 +draft_59657_00168 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,341,345,352,353,356,358,359,371,372,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,438,440,441,442,443,444,447,450,451,452,453,454,462,465,473,483,485,488,489,491,494,495,496,503,505,507,520,524,525,528,531,536,537,539,540,546,547,549,550,554,556,557,561,567,571,573,574,575,580,581,586,593,594,597,598,601,602,603,614,618,620,622,624,625,629,634,637,638,642,644,646,648,651,655,656,658,660,666,668,672,673,674,675,683,686,687,688 +draft_59657_00169 10,11,12,13,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +draft_59657_00170 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +draft_59657_00171 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 +draft_59657_00172 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,334,335,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,414,421,440,444,452,463,529,536,538,541,567,572,580,581,593,594,614,618,638,640,644,646,647,657,660,683,687,709,712 +draft_59657_00173 10,11,12,13,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,334,335,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,421,440,444,452,463,529,536,538,541,567,572,580,581,593,594,614,618,638,640,644,646,647,657,660,683,687,709,712 +draft_59657_00174 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +draft_59657_00175 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 +draft_59657_00176 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,685,687,694 +draft_59657_00177 10,11,15,16,19,20,21,31,284,285,286,287,300,305,309,315,345,346,352,353,366,375,376,381,391,392,394,407,412,419,421,426,441,444,451,453,457,520,537,541,561,567,597,603,655,660 +draft_59657_00178 10,19,20,21,31,284,285,287,309,315,333,342,345,353,381,407,408,412,417,421,426,441,442,444,447,453,457,463,538,554,568,574,664,668,673 +draft_59657_00179 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 +draft_59657_00180 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +draft_59657_00181 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +draft_59657_00182 19,20,21,31,32,315,412,426,457 +draft_59657_00183 10,11,12,15,16,19,20,21,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,347,352,353,356,358,359,366,367,371,372,377,381,385,388,391,392,394,397,398,404,407,417,419,421,432,435,437,438,441,442,443,444,447,449,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,522,524,525,529,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,572,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,620,624,629,634,635,638,641,642,644,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,690,692,693,696,703,704,708 +draft_59657_00184 10,19,20,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,463,536,538,618 +draft_59657_00185 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,687,691 +draft_59657_00186 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,421,433,444,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,689,690,691,693,694,699,702,706 +draft_59657_00187 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702 +draft_59657_00188 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +draft_59657_00189 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 +draft_59657_00190 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +draft_59657_00191 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,618,638,682,687,688 +draft_59657_00192 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,688,691,692,703,709,712 +draft_59657_00193 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,460,466,529,644 +draft_59657_00194 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00195 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00196 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00197 10,11,12,13,15,19,20,21,22,34,35,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,409,415,421,440,444,452,458,459,460,466,529,536,541,580,583,593,614,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +draft_59657_00198 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00199 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +draft_59657_00200 10,11,12,15,16,17,19,20,179,181,182,184,185,186,256,257,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,356,359,366,367,375,376,377,378,379,380,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,438,439,440,442,443,444,450,451,452,454,465,473,483,485,488,489,494,496,500,505,507,520,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,614,618,622,625,629,637,638,639,644,648,655,657,658,660,664,674,675,683,684 +draft_59657_00201 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +draft_59657_00202 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +draft_59657_00203 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +draft_59657_00204 10,11,12,13,15,16,17,19,20,34,179,180,181,182,186,187,193,194,200,256,258,284,285,286,294,300,306,333,334,339,341,345,346,352,354,356,357,366,371,372,377,378,384,385,391,392,393,394,415,417,431,435,438,442,447,450,458,460,465,466,471,484,491,496,503,517,521,525,529,532,533,541,546,547,548,550,553,557,565,570,571,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,630,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,709,710,711,726,747,771,789,810,834 +draft_59657_00205 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +draft_59657_00206 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +draft_59657_00207 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +draft_59657_00208 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,441,442,443,444,446,447,448,450,451,452,453,454,457,463,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,538,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,580,581,582,583,586,593,594,597,602,606,613,614,615,618,622,625,629,637,638,639,640,643,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,685,687,690,691,692,693,694,702,703,706 +draft_59657_00209 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703 +draft_59657_00210 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,616,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703,704 +draft_59657_00211 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00212 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +draft_59657_00213 10,11,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685 +draft_59657_00214 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,687,691 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_pubchem_isomeric_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..52ace6333 --- /dev/null +++ b/processed_data/draft_59657/draft_59657_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,148 @@ +id bits.on +draft_59657_00004 10,11,12,15,16,19,20,21,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +draft_59657_00007 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,408,412,421,426,441,444,453,457,463,536,538,568 +draft_59657_00008 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00009 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,709,711 +draft_59657_00010 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,582,618,640,643,664 +draft_59657_00012 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,618,638,640,643,664,682,687 +draft_59657_00013 10,11,12,13,15,16,17,19,20,21,144,149,150,179,180,181,182,184,185,186,193,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,359,366,371,372,376,377,378,379,380,381,382,385,388,390,391,392,393,394,397,400,401,404,407,417,419,421,431,435,438,439,440,441,442,443,444,447,448,450,451,452,453,454,465,471,473,483,485,488,489,491,494,496,500,503,505,507,517,520,521,524,525,528,529,531,536,537,539,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,614,618,619,622,624,625,629,634,635,637,638,641,644,646,647,648,655,657,658,660,661,665,666,669,672,673,674,675,678,679,680,681,683,684,685,686,689,691,693,694,695,696,705,708,709,710,711,717,780 +draft_59657_00014 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +draft_59657_00015 10,11,12,15,16,17,19,20,179,181,182,184,185,186,256,257,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,359,366,367,375,376,377,378,379,380,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,438,439,440,442,443,444,450,451,452,454,462,465,473,483,485,488,489,494,496,500,505,507,520,524,528,529,531,536,537,539,540,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,612,614,618,622,625,629,637,638,639,648,655,657,658,664,674,675,683,684 +draft_59657_00018 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +draft_59657_00021 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,432,437,438,439,442,443,444,448,449,450,451,454,457,463,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,582,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,655,657,658,660,663,664,675,681,682,683,684,685,687,691,692,694,703 +draft_59657_00022 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +draft_59657_00023 10,11,12,13,19,20,179,183,284,285,287,309,333,334,335,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,517,525,554,557,565,574,583,600,620,641,661,665,668,672,679,680,689,697,698,709,710,711,712 +draft_59657_00026 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +draft_59657_00027 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685 +draft_59657_00028 10,11,19,20,21,144,150,284,285,287,309,333,340,342,345,347,353,367,381,406,407,417,421,441,442,444,453,463,491,499,525,538,554,557,568,572,574,595,615,618,620,638,640,641,642,661,663,664,667,672,679,682 +draft_59657_00029 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +draft_59657_00031 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,546,550,553,554,556,557,565,571,578,579,580,583,585,586,593,594,596,601,604,608,609,614,618,619,629,634,635,638,641,644,646,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713 +draft_59657_00032 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,284,285,286,287,300,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,546,550,553,554,556,557,565,571,578,579,580,583,585,586,593,596,601,604,608,609,614,629,634,635,638,641,644,646,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,692,693,696,699,700,703,704,705,708,709,710,711,713 +draft_59657_00036 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +draft_59657_00037 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00038 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00039 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00040 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00041 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00042 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00043 10,11,12,13,19,20,21,22,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00045 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +draft_59657_00046 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,414,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +draft_59657_00048 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +draft_59657_00049 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +draft_59657_00050 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +draft_59657_00051 10,11,12,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +draft_59657_00052 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +draft_59657_00053 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +draft_59657_00054 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +draft_59657_00055 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00056 10,11,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,618,638,640,643,664,687 +draft_59657_00057 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +draft_59657_00058 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,582,643,664 +draft_59657_00059 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +draft_59657_00060 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +draft_59657_00064 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,689,690,691,693,694,699,702,706 +draft_59657_00065 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +draft_59657_00066 10,11,12,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,435,442,447,457,491,525,557,574,583,600,620,641,661,679 +draft_59657_00067 10,11,12,13,15,16,17,19,20,21,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,360,366,371,372,373,374,376,377,378,379,380,381,382,385,387,388,389,390,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,439,440,441,442,443,444,446,447,448,450,451,452,453,454,465,471,473,483,485,486,488,489,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,528,529,531,536,537,539,540,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,614,618,619,622,624,625,629,634,635,637,638,641,644,646,647,648,655,657,658,660,661,665,666,669,672,673,674,675,678,679,680,681,683,684,685,686,689,691,693,694,695,696,705,708,709,710,711,717,780 +draft_59657_00068 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,694,702 +draft_59657_00069 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,694,702 +draft_59657_00070 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,517,525,554,574,620,668,672,673 +draft_59657_00071 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +draft_59657_00074 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +draft_59657_00076 10,11,12,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,435,442,447,457,491,525,557,574,583,600,620,641,661,679 +draft_59657_00077 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +draft_59657_00078 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +draft_59657_00079 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +draft_59657_00082 10,11,12,13,15,19,20,21,22,34,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,409,421,440,441,444,452,453,459,460,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00083 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00084 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00085 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00087 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +draft_59657_00088 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,409,421,440,441,444,452,453,459,460,529,536,537,541,567,580,583,593,603,614,638,644,646,647,657,660,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +draft_59657_00089 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00090 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +draft_59657_00091 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +draft_59657_00093 10,11,19,20,21,22,31,32,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +draft_59657_00094 10,11,19,20,21,22,31,32,144,147,284,285,287,309,315,333,340,342,345,347,353,367,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +draft_59657_00096 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +draft_59657_00097 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +draft_59657_00098 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +draft_59657_00099 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +draft_59657_00101 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +draft_59657_00102 10,11,12,15,16,17,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,440,441,442,443,444,446,447,448,450,451,452,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,603,608,609,612,614,618,637,638,641,644,646,647,655,657,658,660,666,675,681,683,684,685,686,692,696,703 +draft_59657_00103 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,338,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,685,687,691,692,694,695,703,709,711,712 +draft_59657_00104 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,682,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00106 10,11,19,20,21,22,31,32,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +draft_59657_00107 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +draft_59657_00108 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +draft_59657_00109 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +draft_59657_00117 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +draft_59657_00118 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +draft_59657_00119 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 +draft_59657_00120 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 +draft_59657_00122 10,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,414,421,441,444,453,529,536,537,567,618,644 +draft_59657_00123 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 +draft_59657_00124 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,583,593,618,638,644,681,684,685,686,692,694,695,696 +draft_59657_00125 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +draft_59657_00127 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +draft_59657_00128 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +draft_59657_00129 10,11,12,13,19,20,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +draft_59657_00130 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,840,861 +draft_59657_00131 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +draft_59657_00132 10,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,618,664 +draft_59657_00133 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +draft_59657_00134 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +draft_59657_00135 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +draft_59657_00136 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +draft_59657_00137 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +draft_59657_00138 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +draft_59657_00139 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,582,618,640,643,644 +draft_59657_00140 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +draft_59657_00141 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +draft_59657_00142 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +draft_59657_00143 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 +draft_59657_00145 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +draft_59657_00146 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +draft_59657_00147 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +draft_59657_00148 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,415,421,441,444,453,458,466,508,529,536,537,567,580,587,618,638,644 +draft_59657_00149 10,11,19,20,21,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,525,536,554,574,600,618,620,668,672,673 +draft_59657_00150 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,336,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +draft_59657_00152 10,11,19,20,21,31,284,285,287,309,315,333,334,338,342,345,347,353,367,375,381,407,408,412,421,426,441,444,453,457,536,580,582,583,618,638,640,643,681,685,691,694,709,711 +draft_59657_00159 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,581,603,614,618,638,639,644,646,647,657,660,682,687,688 +draft_59657_00160 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 +draft_59657_00161 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +draft_59657_00162 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 +draft_59657_00163 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +draft_59657_00165 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,441,442,443,444,446,447,448,450,451,453,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,549,550,553,554,556,557,561,565,567,568,570,571,572,573,574,575,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,620,622,624,625,629,634,635,637,638,639,640,641,642,655,656,657,658,660,661,663,664,665,666,668,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 +draft_59657_00167 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,435,438,439,440,442,443,444,447,448,450,451,452,454,457,463,465,473,483,485,486,488,491,492,496,500,505,507,508,517,520,522,524,525,529,531,536,538,539,541,546,548,550,556,557,561,567,568,570,572,573,580,581,583,586,587,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,644,646,647,655,657,658,659,660,661,663,664,675,679,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 +draft_59657_00171 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 +draft_59657_00172 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,334,335,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,414,421,440,444,452,463,529,536,538,541,567,572,580,581,593,594,614,618,638,640,644,646,647,657,660,683,687,709,712 +draft_59657_00173 10,11,12,13,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,334,335,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,421,440,444,452,463,529,536,538,541,567,572,580,581,593,594,614,618,638,640,644,646,647,657,660,683,687,709,712 +draft_59657_00174 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +draft_59657_00175 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 +draft_59657_00176 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,685,687,694 +draft_59657_00177 10,11,15,16,19,20,21,31,284,285,286,287,300,305,309,315,345,346,352,353,366,375,376,381,391,392,394,407,412,419,421,426,441,444,451,453,457,520,537,541,561,567,597,603,655,660 +draft_59657_00179 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 +draft_59657_00180 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +draft_59657_00181 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +draft_59657_00183 10,11,12,15,16,19,20,21,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,347,352,353,356,358,359,366,367,371,372,377,381,385,388,391,392,394,397,398,404,407,417,419,421,432,435,437,438,441,442,443,444,447,449,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,522,524,525,529,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,572,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,620,624,629,634,635,638,641,642,644,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,690,692,693,696,703,704,708 +draft_59657_00185 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,687,691 +draft_59657_00186 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,421,433,444,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,689,690,691,693,694,699,702,706 +draft_59657_00187 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702 +draft_59657_00189 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 +draft_59657_00192 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,688,691,692,703,709,712 +draft_59657_00194 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00195 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00196 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00197 10,11,12,13,15,19,20,21,22,34,35,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,409,415,421,440,444,452,458,459,460,466,529,536,541,580,583,593,614,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +draft_59657_00198 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00199 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +draft_59657_00201 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +draft_59657_00203 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +draft_59657_00205 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +draft_59657_00206 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +draft_59657_00208 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,441,442,443,444,446,447,448,450,451,452,453,454,457,463,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,538,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,580,581,582,583,586,593,594,597,602,606,613,614,615,618,622,625,629,637,638,639,640,643,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,685,687,690,691,692,693,694,702,703,706 +draft_59657_00210 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,616,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703,704 +draft_59657_00211 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00212 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 diff --git a/processed_data/draft_59657/draft_59657_gradient.tsv b/processed_data/draft_59657/draft_59657_gradient.tsv new file mode 100644 index 000000000..ad8b733d9 --- /dev/null +++ b/processed_data/draft_59657/draft_59657_gradient.tsv @@ -0,0 +1,9 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.25 100 0 +2 0.25 100 0 +7 0.25 67.7 32.3 +14 0.25 63.7 36.3 +26 0.25 9.1 90.9 +30 0.25 9.1 90.9 +31 0.25 100 0 +40 0.25 100 0 diff --git a/processed_data/draft_59657/draft_59657_info.tsv b/processed_data/draft_59657/draft_59657_info.tsv new file mode 100644 index 000000000..0a3d4156e --- /dev/null +++ b/processed_data/draft_59657/draft_59657_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information method.type +draft_59657 S. De Craemer, A. Schurmans, B. Ghesquière Ion Pairing C18 HSS T3 RP diff --git a/processed_data/draft_59657/draft_59657_metadata.tsv b/processed_data/draft_59657/draft_59657_metadata.tsv new file mode 100644 index 000000000..b2f18329d --- /dev/null +++ b/processed_data/draft_59657/draft_59657_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 +draft_59657 Waters ACQUITY Premier HSS T3 L1 150 2.1 1.8 40 0.25 1.323 95 5 0 0 0 0 0 0 0 0 15 mM 0 0 0 0 0 0 0 0 0 0 10 mM 0 0 0 100 0 0 0 0 0 0 0 0 0 mM 0 0 0 0 0 0 0 0 0 0 0 mM 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 100 0 0 0 diff --git a/processed_data/draft_59657/draft_59657_metadata.yaml b/processed_data/draft_59657/draft_59657_metadata.yaml new file mode 100644 index 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zs53yoWT~1?1oZ3Nr*((o#<(|dO!AECn@m5gHyu#K;M(n8ZZ;vUxL1Vfm)_mT=7MX7 z+dVrgo&eXQ-ueAhWrkr%$NaC!L(maq{`^6cu+q#RrB%h(X^r`(?XQ+pS6q(fqv|6j zkyM|Zo0sP&hsBX^a(v*g0?+RLM#|a#B&tt`ApSUZAY}*b@VB&so;!Hrt^XWpTH1-( zIa&UxKm|%#nwf#1XAPbX6X*gsxq!BocFs-!K5n3cGZ+H00hvKi**H0YreNst2qz~? z0MOjg*ab>*jZK`NxUPw%qlvSvnGMJd0EAfDm_k*y#wLznI{@&VBk0KxiZnJcfgWE# z1)5qyLpfPO%LNuYFvJvO1^_z#UZe@MAh5A9{ujN4vz@uIqqD7zu`>h!1e=5HK-SP` z#=ku~JyCc4e_`ssOMpL__#YYgT_6D8I=_SbK8Nw7WP|c?V_WEwphd&)y!>G!3$k$m zK`c#-p_Rg)Y5Sehe?6%2yR!JdhybPiPnrLZ2+ZPO8`J+9=AQ>R{%i&KuNML>rv9fe zZ{FEhIyi&=TO>C}kQpi~fQ=88^{+nwHy0NN7r+egmyR9ULiY3ru=`8L#tkj#{$0n% z%?hp9{zJ#Z3N6O|LkBJM{;uQs8b+EB>asMZljh&bMKVv{U diff --git a/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv b/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv new file mode 100644 index 000000000..086c1166f --- /dev/null +++ b/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv @@ -0,0 +1,214 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +draft_59657_00001 1-(malonylamino)cyclopropane-1-carboxylic acid C7H9NO5 14.55 C1CC1(C(=O)O)NC(=O)CC(=O)O InChI=1S/C7H9NO5/c9-4(3-5(10)11)8-7(1-2-7)6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13) QXOQNNAWFUXKMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00002 1-Aminocyclopropanecarboxylic acid C4H7NO2 1.54 C1CC1(C(=O)O)N InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) PAJPWUMXBYXFCZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00003 2,3-dihydroxybenzoic acid C7H6O4 14.29 C1=CC(=C(C(=C1)O)O)C(=O)O InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) GLDQAMYCGOIJDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +draft_59657_00004 2'-Deoxycytidine 5'-monophosphate C9H14N3O7P 10.95 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17) NCMVOABPESMRCP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +draft_59657_00006 2-phosphoglycolic acid C2H5O6P 2.73 C(C(=O)O)OP(=O)(O)O InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7) ASCFNMCAHFUBCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Alkyl phosphates (CHEMONTID:0003457) Monoalkyl phosphates (CHEMONTID:0003458) +draft_59657_00007 2-phospholactic acid C3H7O6P 17.173 CC(C(=O)[O-])OP(=O)(O)[O-] InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-2 CSZRNWHGZPKNKY-UHFFFAOYSA-L +draft_59657_00008 3alpha,7alpha,12alpha-Trihydroxycholestanoic acid C27H46O5 30.47 CC(CCCC(C)C(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32) CNWPIIOQKZNXBB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +draft_59657_00009 3-Methyl-2-oxovaleric acid C6H10O3 17.68 CCC(C)C(=O)C(=O)O InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) JVQYSWDUAOAHFM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) +draft_59657_00010 3-Phosphoglyceric-acid C3H7O7P 17.08 C(C(C(=O)O)O)OP(=O)(O)O InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) OSJPPGNTCRNQQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +draft_59657_00011 4-Hydroxyproline C5H9NO3 1.51 C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) PMMYEEVYMWASQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00012 4-phosphoerythronic acid C4H9O8P 16.799 C(C(C(C(=O)O)O)O)OP(=O)(O)O InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11) ZCZXOHUILRHRQJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00013 5,10-Methenyltetrahydrofolic acid C20H21N7O6 10.78 C1C2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1 MEANFMOQMXYMCT-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Tetrahydropteroic acids and derivatives (CHEMONTID:0003042) Tetrahydrofolic acids and derivatives (CHEMONTID:0002618) +draft_59657_00014 6-Phosphogluconic-acid C6H13O10P 15.778 C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15) BIRSGZKFKXLSJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00015 7,8-Dihydro-L-biopterin (BH2) C9H13N5O3 1.66 CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17) FEMXZDUTFRTWPE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Biopterins and derivatives (CHEMONTID:0001651) NA (NA) +draft_59657_00016 Acetoacetic acid C4H6O3 10.4 CC(=O)CC(=O)O InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7) WDJHALXBUFZDSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) +draft_59657_00017 Acetoacetyl-CoA C25H40N7O18P3S 22.23 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41) OJFDKHTZOUZBOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) 3-oxo-acyl CoAs (CHEMONTID:0001328) +draft_59657_00018 Acetyl-CoA C23H38N7O17P3S 24.232 CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38) ZSLZBFCDCINBPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +draft_59657_00019 Aconitic acid (cis and/or trans) C6H6O6 18.604 C(C(=CC(=O)O)C(=O)O)C(=O)O InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12) GTZCVFVGUGFEME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +draft_59657_00020 Adenosine 2',3'-cyclic phosphate C10H12N5O6P 12.16 C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) KMYWVDDIPVNLME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 2',3'-cyclic purine nucleotides (CHEMONTID:0001494) NA (NA) +draft_59657_00021 Adenosine diphosphate ribose C15H23N5O14P2 15.65 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(C=O)O)O)O)O)O)N InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h1,4-8,10-12,15,22-26H,2-3H2,(H,27,28)(H,29,30)(H2,16,17,18) PWJFNRJRHXWEPT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +draft_59657_00022 ADP C10H15N5O10P2 17.859 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20) XTWYTFMLZFPYCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +draft_59657_00023 All-trans-Retinoic acid C20H28O2 31.5 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22) SHGAZHPCJJPHSC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Retinoids (CHEMONTID:0001606) NA (NA) NA (NA) +draft_59657_00024 alpha-Ketoglutaric acid C5H6O5 15.292 C(CC(=O)O)C(=O)C(=O)O InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) KPGXRSRHYNQIFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Gamma-keto acids and derivatives (CHEMONTID:0001115) NA (NA) NA (NA) +draft_59657_00025 Alpha-Ketoisovaleric acid C5H8O3 12.77 CC(C)C(=O)C(=O)O InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) QHKABHOOEWYVLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) +draft_59657_00026 AMP C10H14N5O7P 13.232 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20) UDMBCSSLTHHNCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +draft_59657_00027 Arachidonic-acid C20H32O2 30.93 CCCCCC=CCC=CCC=CCC=CCCCC(=O)O InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22) YZXBAPSDXZZRGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +draft_59657_00028 Ascorbic acid C6H8O6 13.92 C(C(C1C(=C(C(=O)O1)O)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 CIWBSHSKHKDKBQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) +draft_59657_00029 ATP C10H16N5O13P3 20.325 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20) ZKHQWZAMYRWXGA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +draft_59657_00030 Beta-Alanine C3H7NO2 1.37 C(CN)C(=O)O InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) UCMIRNVEIXFBKS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +draft_59657_00031 Bilirubin C33H36N4O6 28.3 CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41) BPYKTIZUTYGOLE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Bilirubins (CHEMONTID:0001593) NA (NA) NA (NA) +draft_59657_00032 Biliverdin C33H34N4O6 31.8 CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)[O-])NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)[O-] InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/p-2 RCNSAJSGRJSBKK-UHFFFAOYSA-L Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Bilirubins (CHEMONTID:0001593) NA (NA) NA (NA) +draft_59657_00033 Capric-acid C10H20O2 28.18 CCCCCCCCCC(=O)O InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) GHVNFZFCNZKVNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +draft_59657_00034 Caproic-acid C6H12O2 21.26 CCCCCC(=O)O InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) FUZZWVXGSFPDMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +draft_59657_00035 Caprylic-acid C8H16O2 25.82 CCCCCCCC(=O)O InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) WWZKQHOCKIZLMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +draft_59657_00036 CDP C9H15N3O11P2 16.443 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18) ZWIADYZPOWUWEW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +draft_59657_00037 Chenodeoxycholic acid 3-B-D-Glucuronide C30H48O10 28 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O)C InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38) GDNGOAUIUTXUES-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) +draft_59657_00038 chenodeoxycholic acid 3-sulfate C24H40O7S 28.14 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)C InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30) WHMOBEGYTDWMIG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) +draft_59657_00039 deoxycholic acid 3-sulfate C24H40O7S 28.14 CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)O)C InChI=1S/C24H40O7S/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30) ARGCPGOJOKCMSW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) +draft_59657_00040 Chenodeoxycholic acid C24H40O4 29.6 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) RUDATBOHQWOJDD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +draft_59657_00041 Deoxycholic acid C24H40O4 29.6 CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28) KXGVEGMKQFWNSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +draft_59657_00042 Cholic acid C24H40O5 28.89 CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) BHQCQFFYRZLCQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +draft_59657_00043 Cholic acid 3-sulfate C24H40O8S 27.3 CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)O)C InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(32-33(29,30)31)10-14(23)11-19(22)25/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31) AUVYDCOKXDDYKR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +draft_59657_00044 Citric-acid C6H8O7 17.223 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KRKNYBCHXYNGOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +draft_59657_00045 CMP C9H14N3O8P 10.447 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18) IERHLVCPSMICTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) +draft_59657_00046 Coenzyme-A C21H36N7O16P3S 23.929 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35) RGJOEKWQDUBAIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside bisphosphates (CHEMONTID:0000026) Purine ribonucleoside 3',5'-bisphosphates (CHEMONTID:0002209) +draft_59657_00047 Creatine C4H9N3O2 1.6 CN(CC(=O)O)C(=N)N InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) CVSVTCORWBXHQV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00048 CTP C9H16N3O14P3 19.202 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4 PCDQPRRSZKQHHS-UHFFFAOYSA-J Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) +draft_59657_00049 cyclic adenosine diphosphate-ribose C15H21N5O13P2 8.66 C1C2C(C(C(O2)N3C=NC4=C3N=CN(C4=N)C5C(C(C(O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28) BQOHYSXSASDCEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +draft_59657_00050 cyclic AMP C10H12N5O6P 12.96 C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) IVOMOUWHDPKRLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) +draft_59657_00051 Cysteineglutathione disulfide C13H22N4O8S2 7.51 C(CC(=O)NC(CSSCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25) BNRXZEPOHPEEAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +draft_59657_00052 dAMP C10H14N5O6P 13.13 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) KHWCHTKSEGGWEX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +draft_59657_00053 DATP C10H16N5O12P3 21.38 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19) SUYVUBYJARFZHO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) +draft_59657_00054 DCTP C9H16N3O13P3 19.9 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17) RGWHQCVHVJXOKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) +draft_59657_00055 Deoxycholic acid 3-glucuronide C30H48O10 28.02 CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O)C InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38) NNEIBJNHWVDJBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) +draft_59657_00056 D-Erythrose-4-phosphate C4H9O7P 10.144 C(C(C(C=O)O)O)OP(=O)(O)O InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10) NGHMDNPXVRFFGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00057 D-Gluconic acid C6H12O7 8.568 C(C(C(C(C(C(=O)O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) RGHNJXZEOKUKBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +draft_59657_00058 D-Glyceraldehyde-3-phosphate C3H7O6P 9.933 C(C(C=O)O)OP(=O)(O)O InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8) LXJXRIRHZLFYRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00059 dGMP C10H14N5O7P 11.64 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17) LTFMZDNNPPEQNG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +draft_59657_00060 DGTP C10H16N5O13P3 20.77 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17) HAAZLUGHYHWQIW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) +draft_59657_00061 Dihydroxyacetone-phosphate C3H7O6P 11.015 C(C(=O)COP(=O)(O)O)O InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) GNGACRATGGDKBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00062 Dimethylsulfoxide C2H6SO 1.87 CS(=O)C InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Sulfoxides (CHEMONTID:0000491) NA (NA) NA (NA) NA (NA) +draft_59657_00063 DL-2-Hydroxyglutaric acid C5H8O5 15.759 C(CC(=O)O)C(C(=O)O)O InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10) HWXBTNAVRSUOJR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Short-chain hydroxy acids and derivatives (CHEMONTID:0000266) NA (NA) NA (NA) +draft_59657_00064 D-Sedoheptulose-7-phosphate C7H15O10P 10.34 C(C(C(C(C(C(=O)CO)O)O)O)O)OP(=O)([O-])[O-] InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/p-2 JDTUMPKOJBQPKX-UHFFFAOYSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00065 DUTP C9H15N2O14P3 20.76 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17) AHCYMLUZIRLXAA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) +draft_59657_00066 Farnesyl-pyrophosphate C15H28O7P2 27.97 CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18) VWFJDQUYCIWHTN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) NA (NA) NA (NA) +draft_59657_00067 Folic acid C19H19N7O6 16.48 C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) OVBPIULPVIDEAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Pteroic acids and derivatives (CHEMONTID:0001228) Folic acids and derivatives (CHEMONTID:0000255) +draft_59657_00068 Fructose-1-phosphate C6H13O9P 10 C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14) ZKLLSNQJRLJIGT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00069 Fructose-6-phosphate C6H13O9P 9.09 C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14) GSXOAOHZAIYLCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +draft_59657_00070 Fumaric-acid C4H4O4 15.493 C(=CC(=O)O)C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8) VZCYOOQTPOCHFL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +draft_59657_00071 Galactose-1-phosphate C6H13O9P 9.03 C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13) HXXFSFRBOHSIMQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00072 Galactose-6-phosphate C6H13O9P 8.59 C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14) VFRROHXSMXFLSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00073 Gamma-Aminobutyric acid C4H9NO2 1.28 C(CC(=O)O)CN InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) BTCSSZJGUNDROE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +draft_59657_00074 GDP C10H15N5O11P2 16.641 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18) QGWNDRXFNXRZMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +draft_59657_00075 Gentisic acid C7H6O4 14.29 C1=CC(=C(C=C1O)C(=O)O)O InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) WXTMDXOMEHJXQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +draft_59657_00076 Geranyl-pyrophosphate C10H20O7P2 25.62 CC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13) GVVPGTZRZFNKDS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Isoprenoid phosphates (CHEMONTID:0001311) NA (NA) NA (NA) +draft_59657_00077 Glucose-1-phosphate C6H13O9P 9.25 C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13) HXXFSFRBOHSIMQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00078 Glucose-6-phosphate C6H13O9P 8.71 C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14) VFRROHXSMXFLSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00079 Glutathione C10H17N3O6S 9.998 C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19) RWSXRVCMGQZWBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +draft_59657_00080 Glycerol-3-phosphate C3H9O6P 9.708 C(C(COP(=O)(O)O)O)O InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) AWUCVROLDVIAJX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphates (CHEMONTID:0002214) NA (NA) NA (NA) +draft_59657_00081 Glycine C2H5NO2 1.43 C(C(=O)O)N InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) DHMQDGOQFOQNFH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00082 Glycochenodeoxycholic acid 3-sulfate C26H43NO8S 26.86 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)C InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34) DKXXSIJHWWVNMO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +draft_59657_00083 Glycochenodeoxycholic acid C26H43NO5 28.58 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32) GHCZAUBVMUEKKP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +draft_59657_00084 Glycodeoxycholic Acid C26H43NO5 28.58 CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32) WVULKSPCQVQLCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +draft_59657_00085 Glycocholic acid C26H43NO6 27.69 CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33) RFDAIACWWDREDC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +draft_59657_00086 Glycocholic acid 3-sulfate C26H43NO9S 26.17 CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)O)C InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(36-37(33,34)35)10-15(25)11-20(24)28/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35) ZXUWKFXQTSOVDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +draft_59657_00087 Glycolithocholic acid C26H43NO4 29.53 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31) XBSQTYHEGZTYJE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +draft_59657_00088 Glycolithocholic acid 3-sulfate C26H43NO7S 27.58 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33) FHXBAFXQVZOILS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +draft_59657_00089 Glycoursodeoxycholic Acid C26H43NO5 26.65 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32) GHCZAUBVMUEKKP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +draft_59657_00090 GMP C10H14N5O8P 12.002 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18) RQFCJASXJCIDSX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +draft_59657_00091 GTP C10H16N5O14P3 18.828 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18) XKMLYUALXHKNFT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +draft_59657_00092 Heptanoic acid C7H14O2 23.78 CCCCCCC(=O)O InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) MNWFXJYAOYHMED-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +draft_59657_00093 Glucose 1,6 bisphosphate C6H14O12P2 18.367 C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15) RWHOZGRAXYWRNX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +draft_59657_00094 Fructose 1,6 bisphosphate C6H14O12P2 18.367 C(C1C(C(C(O1)(COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-] InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4 RNBGYGVWRKECFJ-UHFFFAOYSA-J Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +draft_59657_00095 myo-inositol C6H12O6 1.439 C1(C(C(C(C(C1O)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H CDAISMWEOUEBRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) Cyclohexanols (CHEMONTID:0002647) +draft_59657_00096 glucose C6H12O6 1.439 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +draft_59657_00097 mannose C6H12O6 1.439 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +draft_59657_00098 galactose C6H12O6 1.439 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +draft_59657_00099 fructose C6H12O6 1.439 C1C(C(C(C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 LKDRXBCSQODPBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +draft_59657_00100 Hexose C6H12O6 10.291 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +draft_59657_00101 Inositol-phosphate C6H13O9P 10.291 C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14) INAPMGSXUVUWAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +draft_59657_00102 Homocarnosine C10H16N4O3 1.04 C1=C(NC=N1)CC(C(=O)O)NC(=O)CCCN InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17) CCLQKVKJOGVQLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00103 HMG-CoA C27H44N7O20P3S 22.83 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45) CABVTRNMFUVUDM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) 3-hydroxyacyl CoAs (CHEMONTID:0002960) +draft_59657_00104 Hyodeoxycholic acid C24H40O4 28.22 CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28) DGABKXLVXPYZII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +draft_59657_00105 Indole-3-propionic acid C11H11NO2 20.36 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) GOLXRNDWAUTYKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +draft_59657_00106 inositol 1,4,5-trisphosphate C6H15O15P3 21.47 C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18) MMWCIQZXVOZEGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +draft_59657_00107 Inositol-1-phosphate C6H13O9P 8.85 C1(C(C(C(C(C1O)O)OP(=O)([O-])[O-])O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2 INAPMGSXUVUWAF-UHFFFAOYSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +draft_59657_00108 Inositol-3-phosphate C6H13O9P 10.61 C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14) INAPMGSXUVUWAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +draft_59657_00109 Inositol-4-phosphate C6H13O9P 8.86 C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14) INAPMGSXUVUWAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +draft_59657_00110 Isocitric-acid C6H8O7 17.822 C(C(C(C(=O)O)O)C(=O)O)C(=O)O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) ODBLHEXUDAPZAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +draft_59657_00111 Isopentenyl-pyrophosphate C5H12O7P2 21.95 CC(=C)CCOP(=O)(O)OP(=O)(O)O InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8) NUHSROFQTUXZQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Isoprenoid phosphates (CHEMONTID:0001311) NA (NA) NA (NA) +draft_59657_00112 dimethylallyl-pyrophosphate C5H12O7P2 21.95 CC(=CCOP(=O)(O)OP(=O)(O)O)C InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8) CBIDRCWHNCKSTO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Isoprenoid phosphates (CHEMONTID:0001311) NA (NA) NA (NA) +draft_59657_00113 Isovaleric acid C5H10O2 16.42 CC(C)CC(=O)O InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) GWYFCOCPABKNJV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +draft_59657_00114 Itaconic-acid C5H6O4 14.6 C=C(CC(=O)O)C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) LVHBHZANLOWSRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) NA (NA) +draft_59657_00115 Ketoleucine C6H10O3 18.31 CC(C)CC(=O)C(=O)O InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) BKAJNAXTPSGJCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) +draft_59657_00116 4-(Methylthio)-2-oxobutyric acid C5H8O3S 14.7 CSCCC(=O)C(=O)O InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8) SXFSQZDSUWACKX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Thia fatty acids (CHEMONTID:0001423) NA (NA) +draft_59657_00117 L-Alanine C3H7NO2 1.6 CC(C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) QNAYBMKLOCPYGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00118 L-Arginine C6H14N4O2 1.18 C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) ODKSFYDXXFIFQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00119 L-Asparagine C4H8N2O3 1.48 C(C(C(=O)O)N)C(=O)N InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) DCXYFEDJOCDNAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00120 L-Aspartic-acid C4H7NO4 7.087 C(C(C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) CKLJMWTZIZZHCS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00121 Lauric-acid C12H24O2 29.76 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) POULHZVOKOAJMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +draft_59657_00122 L-Cysteine C3H7NO2S 1.41 C(C(C(=O)O)N)S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) XUJNEKJLAYXESH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00123 L-Glutamic-acid C5H9NO4 6.663 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) WHUUTDBJXJRKMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00124 L-Glutamine C5H10N2O3 1.51 C(CC(=O)N)C(C(=O)O)N InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) ZDXPYRJPNDTMRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00125 L-Histidine C6H9N3O2 1.3 C1=C(NC=N1)CC(C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) HNDVDQJCIGZPNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00126 Linoleamide C18H33NO 31.67 CCCCCC=CCC=CCCCCCCCC(=O)N InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20) SFIHQZFZMWZOJV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboximidic acids and derivatives (CHEMONTID:0002285) Carboximidic acids (CHEMONTID:0002484) NA (NA) NA (NA) +draft_59657_00127 Linoleic acid C18H32O2 33.105 CCCCCC=CCC=CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20) OYHQOLUKZRVURQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Lineolic acids and derivatives (CHEMONTID:0000504) NA (NA) NA (NA) +draft_59657_00128 L-Isoleucine C6H13NO2 3.09 CCC(C)C(C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) AGPKZVBTJJNPAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) removed another doublet entry +draft_59657_00129 Lithocholic acid C24H40O3 30.82 CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27) SMEROWZSTRWXGI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) +draft_59657_00130 Lithocholic acid 3-O-Glucuronide C30H48O9 28.65 CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37) GIQXKAXWRLHLDD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) +draft_59657_00131 Lithocholic acid 3-sulfate C24H40O6S 28.79 CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29) AXDXVEYHEODSPN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) NA (NA) NA (NA) +draft_59657_00132 L-Lactic-acid C3H6O3 9.333 CC(C(=O)O)O InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) JVTAAEKCZFNVCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +draft_59657_00133 L-Leucine C6H13NO2 3.36 CC(C)CC(C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) ROHFNLRQFUQHCH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00134 L-Lysine C6H14N2O2 1.13 C(CCN)CC(C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) KDXKERNSBIXSRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00135 L-Malic-acid C4H6O5 14.74 C(C(C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) BJEPYKJPYRNKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +draft_59657_00136 L-Methionine C5H11NO2S 2.044 CSCCC(C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) FFEARJCKVFRZRR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00137 L-Phenylalanine C9H11NO2 6.346 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) COLNVLDHVKWLRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00138 L-Proline C5H9NO2 1.62 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) ONIBWKKTOPOVIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00139 L-Serine C3H7NO3 1.48 C(C(C(=O)O)N)O InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) MTCFGRXMJLQNBG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00140 L-Threonine C4H9NO3 1.52 CC(C(C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) AYFVYJQAPQTCCC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00141 L-Tryptophan C11H12N2O2 9.331 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +draft_59657_00142 L-Tyrosine C9H11NO3 1.73 C1=CC(=CC=C1CC(C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) OUYCCCASQSFEME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00143 L-Valine C5H11NO2 1.62 CC(C)C(C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) KZSNJWFQEVHDMF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00144 Malonate C3H4O4 13.62 C(C(=O)O)C(=O)O InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) OFOBLEOULBTSOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +draft_59657_00145 Malonyl-CoA C24H38N7O19P3S 22.71 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41) LTYOQGRJFJAKNA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +draft_59657_00146 Mannose-1-phosphate C6H13O9P 9.13 C(C1C(C(C(C(O1)OP(=O)([O-])[O-])O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2 HXXFSFRBOHSIMQ-UHFFFAOYSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00147 Mannose-6-phosphate C6H13O9P 8.88 C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14) VFRROHXSMXFLSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00148 Methionine-sulfoxide C5H11NO3S 1.51 CS(=O)CCC(C(=O)O)N InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) QEFRNWWLZKMPFJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00149 Methylfumarate C5H6O4 12.6 CC(=CC(=O)O)C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9) HNEGQIOMVPPMNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +draft_59657_00150 MethylMalonyl-CoA C25H40N7O19P3S 22.8 CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42) MZFOKIKEPGUZEN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +draft_59657_00151 Mevalonate C6O4H12 10.5 CC(CCO)(CC(=O)[O-])O InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1 KJTLQQUUPVSXIM-UHFFFAOYSA-M Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +draft_59657_00152 Mevalonate-5-phosphate C6H13O7P 15.3 CC(CCOP(=O)(O)O)(CC(=O)O)O InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12) OKZYCXHTTZZYSK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Alkyl phosphates (CHEMONTID:0003457) Monoalkyl phosphates (CHEMONTID:0003458) +draft_59657_00153 Mevalonate-pyrophosphate C6H14O10P2 19.21 CC(CCOP(=O)(O)OP(=O)(O)O)(CC(=O)[O-])O InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/p-1 SIGQQUBJQXSAMW-UHFFFAOYSA-M Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organic oxoanionic compounds (CHEMONTID:0000463) Organic pyrophosphates (CHEMONTID:0001804) NA (NA) NA (NA) +draft_59657_00154 Mevalonic acid C6H12O4 10.5 CC(CCO)(CC(=O)O)O InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9) KJTLQQUUPVSXIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +draft_59657_00155 Myristic acid d27 C14H28O2 30.281 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2 TUNFSRHWOTWDNC-RZVOLPTOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +draft_59657_00156 Myristic-acid C14H28O2 32.512 CCCCCCCCCCCCCC(=O)O InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) TUNFSRHWOTWDNC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +draft_59657_00157 N-(5-hydro-5-methyl-4-imidazolon-2-yl)-ornithine C9H16N4O3 1.4 CC1C(=O)NC(=NCCCC(C(=O)O)N)N1 InChI=1S/C9H16N4O3/c1-5-7(14)13-9(12-5)11-4-2-3-6(10)8(15)16/h5-6H,2-4,10H2,1H3,(H,15,16)(H2,11,12,13,14) KGQMQNPFMOBJCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00158 N-Carboxymethyllysine C8H16N2O4 1.39 C(CCN)CC(C(=O)O)NCC(=O)O InChI=1S/C8H16N2O4/c9-4-2-1-3-6(8(13)14)10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14) OQVOZFPJUCUPLW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00159 N-acetyl aspartate C6H9NO5 15.973 CC(=O)NC(CC(=O)O)C(=O)O InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) OTCCIMWXFLJLIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00160 Nicotinamide Adenine Dinucleotide C21H27N7O14P2 10.78 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37) BAWFJGJZGIEFAR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +draft_59657_00161 NADH C21H29N7O14P2 18.171 C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25) BOPGDPNILDQYTO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +draft_59657_00162 NADP C21H28N7O17P3 17.985 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39) XJLXINKUBYWONI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +draft_59657_00163 NADPH C21H30N7O17P3 22.786 C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35) ACFIXJIJDZMPPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +draft_59657_00164 DL-3-Hydroxybutyric acid C4H8O3 9.76 CC(CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) WHBMMWSBFZVSSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +draft_59657_00165 Nicotinic acid adenine dinucleotide C21H26N6O15P2 14.7 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1 SENPVEZBRZQVST-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +draft_59657_00166 Nonanoic acid C9H18O2 27.12 CCCCCCCCC(=O)O InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) FBUKVWPVBMHYJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +draft_59657_00167 Oleoyl-CoA C39H68N7O17P3S 29.7 CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54) XDUHQPOXLUAVEE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) +draft_59657_00168 Orotic acid C5H4N2O4 10.486 C1=C(NC(=O)NC1=O)C(=O)O InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) PXQPEWDEAKTCGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) +draft_59657_00169 Oxiglutathione C20H32N6O12S2 14.905 C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38) YPZRWBKMTBYPTK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +draft_59657_00170 Palmitic-acid C16H32O2 31.692 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) IPCSVZSSVZVIGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +draft_59657_00171 Palmitoyl-CoA C37H66N7O17P3S 29.7 CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52) MNBKLUUYKPBKDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) +draft_59657_00172 Pantetheine C11H22N2O4S 10.52 CC(C)(CO)C(C(=O)NCCC(=O)NCCS)O InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17) ZNXZGRMVNNHPCA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +draft_59657_00173 Pantethine C22H42N4O8S2 14.83 CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34) DJWYOLJPSHDSAL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +draft_59657_00174 Pantothenic acid C9H17NO5 13.057 CC(C)(CO)C(C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) GHOKWGTUZJEAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +draft_59657_00175 Pentadecanoyl-CoA C36H64N7O17P3S 29.18 CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4 VLBCUOVMSMAIJC-UHFFFAOYSA-J +draft_59657_00176 Pentose-phosphate C5H11O8P 10.565 C(C(C(C(C=O)O)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12) PPQRONHOSHZGFQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) removed another doublet entry +draft_59657_00177 Phosphocreatine C4H10N3O5P 15.167 CN(CC(=O)O)C(=NP(=O)(O)O)N InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) DRBBFCLWYRJSJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00178 Phosphoenolpyruvic-acid C3H5O6P 17.182 C=C(C(=O)O)OP(=O)(O)O InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) DTBNBXWJWCWCIK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) NA (NA) NA (NA) +draft_59657_00179 Phosphoserine C3H8NO6P 10.682 C(C(C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) BZQFBWGGLXLEPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00180 Propionyl-CoA C24H40N7O17P3S 23.26 CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39) QAQREVBBADEHPA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +draft_59657_00181 Pyroglutamic acid C5H7NO3 9.27 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) ODHCTXKNWHHXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00182 Pyrophosphate H4P2O7 16.64 [O-]P(=O)([O-])OP(=O)([O-])[O-] InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4 XPPKVPWEQAFLFU-UHFFFAOYSA-J Inorganic compounds (CHEMONTID:0000001) Homogeneous non-metal compounds (CHEMONTID:0000423) Non-metal oxoanionic compounds (CHEMONTID:0000435) Non-metal pyrophosphates (CHEMONTID:0001074) NA (NA) NA (NA) +draft_59657_00183 Pyrraline C12H18N2O4 8.93 C1=C(N(C(=C1)C=O)CCCCC(C(=O)O)N)CO InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18) VTYFITADLSVOAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00184 Pyruvic-acid C3H4O3 10.708 CC(=O)C(=O)O InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) LCTONWCANYUPML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Alpha-keto acids and derivatives (CHEMONTID:0001113) NA (NA) NA (NA) +draft_59657_00185 Ribulose-5-Phosphate C5H11O8P 9.76 C(C(C(C(=O)CO)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12) FNZLKVNUWIIPSJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +draft_59657_00186 Sedoheptulose C7H14O7 1.5 C(C(C(C(C(C(=O)CO)O)O)O)O)O InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2 HSNZZMHEPUFJNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Heptoses (CHEMONTID:0001499) +draft_59657_00187 Sorbitol C6H14O6 1.6 C(C(C(C(C(CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 FBPFZTCFMRRESA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +draft_59657_00188 Stearic-acid C18H36O2 33.564 CCCCCCCCCCCCCCCCCC(=O)O InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) QIQXTHQIDYTFRH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +draft_59657_00189 Stearoyl-Coa C39H70N7O17P3S 30.2 CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54) SIARJEKBADXQJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) +draft_59657_00190 Suberic acid C8H14O4 16.28 C(CCCC(=O)O)CCC(=O)O InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) TYFQFVWCELRYAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +draft_59657_00191 Succinic-acid C4H6O4 14.065 C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) KDYFGRWQOYBRFD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +draft_59657_00192 Succinyl-CoA C25H40N7O19P3S 22.66 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42) VNOYUJKHFWYWIR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +draft_59657_00193 Taurine C2H7NO3S 1.49 C(CS(=O)(=O)O)N InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) XOAAWQZATWQOTB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfonic acids and derivatives (CHEMONTID:0004434) Organosulfonic acids and derivatives (CHEMONTID:0000270) Organosulfonic acids (CHEMONTID:0001179) NA (NA) +draft_59657_00194 Taurochenodesoxycholic acid C26H45NO6S 28.3 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) BHTRKEVKTKCXOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +draft_59657_00195 Taurodeoxycholic Acid C26H45NO6S 28.3 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) AWDRATDZQPNJFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +draft_59657_00196 Taurocholic acid C26H45NO7S 27.32 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34) WBWWGRHZICKQGZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +draft_59657_00197 Taurolithocholic acid 3-sulfate C26H45NO8S2 27.39 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34) HSNPMXROZIQAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +draft_59657_00198 Tauroursodeoxycholic acid C26H45NO6S 26.51 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) BHTRKEVKTKCXOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +draft_59657_00199 TDP C10H16N2O11P2 19.37 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)([O-])OP(=O)([O-])[O-])O InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-3 UJLXYODCHAELLY-UHFFFAOYSA-K Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside diphosphates (CHEMONTID:0002150) Pyrimidine 2'-deoxyribonucleoside diphosphates (CHEMONTID:0002156) +draft_59657_00200 Tetrahydrobiopterin C9H15N5O3 1.5 CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17) FNKQXYHWGSIFBK-UHFFFAOYSA-N +draft_59657_00201 TMP C10H15N2O8P 12.79 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18) GYOZYWVXFNDGLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +draft_59657_00202 Tridecanoic acid C13H26O2 30.3 CCCCCCCCCCCCC(=O)O InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15) SZHOJFHSIKHZHA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +draft_59657_00203 TTP C10H17N2O14P3 19.25 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18) NHVNXKFIZYSCEB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) +draft_59657_00204 UAMC-3203 C25H37N5O2S 24.4 C1CCC(CC1)NC2=C(C=C(C=C2)S(=O)(=O)NCCN3CCNCC3)NCC4=CC=CC=C4 InChI=1S/C25H37N5O2S/c31-33(32,28-15-18-30-16-13-26-14-17-30)23-11-12-24(29-22-9-5-2-6-10-22)25(19-23)27-20-21-7-3-1-4-8-21/h1,3-4,7-8,11-12,19,22,26-29H,2,5-6,9-10,13-18,20H2 HSYSVXKJIVUNBR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +draft_59657_00205 UDP C9H14N2O12P2 16.879 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18) XCCTYIAWTASOJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +draft_59657_00206 UMP C9H13N2O9P 11.563 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18) DJJCXFVJDGTHFX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) +draft_59657_00207 Undecanoic acid C11H22O2 28.97 CCCCCCCCCCC(=O)O InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13) ZDPHROOEEOARMN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +draft_59657_00208 Uridine-diphosphate-glucuronic-acid C15H22N2O18P2 22.012 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26) HDYANYHVCAPMJV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +draft_59657_00209 Uridine-diphosphate-hexose C15H24N2O17P2 15.837 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25) HSCJRCZFDFQWRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +draft_59657_00210 Uridine-diphosphate-N-acetylglucosamine C17H27N3O17P2 15.935 CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28) LFTYTUAZOPRMMI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +draft_59657_00211 Ursodeoxycholic acid C24H40O4 27.79 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) RUDATBOHQWOJDD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +draft_59657_00212 UTP C9H15N2O15P3 19.547 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18) PGAVKCOVUIYSFO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) +draft_59657_00213 Valeric acid C5H10O2 17.37 CCCCC(=O)O InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) NQPDZGIKBAWPEJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +draft_59657_00214 Xylulose-5-phosphate C5H11O8P 9.61 C(C(C(C(=O)CO)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12) FNZLKVNUWIIPSJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) diff --git a/processed_data/draft_59657/draft_59657_rtdata_isomeric_failed.tsv b/processed_data/draft_59657/draft_59657_rtdata_isomeric_failed.tsv new file mode 100644 index 000000000..614b198d4 --- /dev/null +++ b/processed_data/draft_59657/draft_59657_rtdata_isomeric_failed.tsv @@ -0,0 +1,68 @@ +id name formula rt smiles.std status inchi.std inchikey.std +draft_59657_00001 1-(malonylamino)cyclopropane-1-carboxylic acid C7H9NO5 14.55 missing SMILES +draft_59657_00002 1-Aminocyclopropanecarboxylic acid C4H7NO2 1.54 missing SMILES +draft_59657_00003 2,3-dihydroxybenzoic acid C7H6O4 14.29 missing SMILES +draft_59657_00005 2-Phosphoglyceric-acid C3H7O7P 15.841 missing SMILES +draft_59657_00006 2-phosphoglycolic acid C2H5O6P 2.73 missing SMILES +draft_59657_00011 4-Hydroxyproline C5H9NO3 1.51 missing SMILES +draft_59657_00016 Acetoacetic acid C4H6O3 10.4 missing SMILES +draft_59657_00017 Acetoacetyl-CoA C25H40N7O18P3S 22.23 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O Too many requests or server is busy, retry later. +draft_59657_00019 Aconitic acid (cis and/or trans) C6H6O6 18.604 missing SMILES +draft_59657_00020 Adenosine 2',3'-cyclic phosphate C10H12N5O6P 12.16 missing SMILES +draft_59657_00024 alpha-Ketoglutaric acid C5H6O5 15.292 missing SMILES +draft_59657_00025 Alpha-Ketoisovaleric acid C5H8O3 12.77 missing SMILES +draft_59657_00030 Beta-Alanine C3H7NO2 1.37 missing SMILES +draft_59657_00033 Capric-acid C10H20O2 28.18 missing SMILES +draft_59657_00034 Caproic-acid C6H12O2 21.26 missing SMILES +draft_59657_00035 Caprylic-acid C8H16O2 25.82 missing SMILES +draft_59657_00044 Citric-acid C6H8O7 17.223 missing SMILES +draft_59657_00047 Creatine C4H9N3O2 1.6 missing SMILES +draft_59657_00061 Dihydroxyacetone-phosphate C3H7O6P 11.015 missing SMILES +draft_59657_00062 Dimethylsulfoxide C2H6SO 1.87 missing SMILES +draft_59657_00063 DL-2-Hydroxyglutaric acid C5H8O5 15.759 missing SMILES +draft_59657_00072 Galactose-6-phosphate C6H13O9P 8.59 missing SMILES +draft_59657_00073 Gamma-Aminobutyric acid C4H9NO2 1.28 missing SMILES +draft_59657_00075 Gentisic acid C7H6O4 14.29 missing SMILES +draft_59657_00080 Glycerol-3-phosphate C3H9O6P 9.708 missing SMILES +draft_59657_00081 Glycine C2H5NO2 1.43 missing SMILES +draft_59657_00086 Glycocholic acid 3-sulfate C26H43NO9S 26.17 missing SMILES +draft_59657_00092 Heptanoic acid C7H14O2 23.78 missing SMILES +draft_59657_00095 myo-inositol C6H12O6 1.439 missing SMILES +draft_59657_00100 Hexose C6H12O6 10.291 missing SMILES +draft_59657_00105 Indole-3-propionic acid C11H11NO2 20.36 missing SMILES +draft_59657_00110 Isocitric-acid C6H8O7 17.822 missing SMILES +draft_59657_00111 Isopentenyl-pyrophosphate C5H12O7P2 21.95 missing SMILES +draft_59657_00112 dimethylallyl-pyrophosphate C5H12O7P2 21.95 missing SMILES +draft_59657_00113 Isovaleric acid C5H10O2 16.42 missing SMILES +draft_59657_00114 Itaconic-acid C5H6O4 14.6 missing SMILES +draft_59657_00115 Ketoleucine C6H10O3 18.31 missing SMILES +draft_59657_00116 4-(Methylthio)-2-oxobutyric acid C5H8O3S 14.7 missing SMILES +draft_59657_00121 Lauric-acid C12H24O2 29.76 missing SMILES +draft_59657_00126 Linoleamide C18H33NO 31.67 CCCCC/C=C\C/C=C\CCCCCCCC(=O)N Too many requests or server is busy, retry later. +draft_59657_00144 Malonate C3H4O4 13.62 missing SMILES +draft_59657_00151 Mevalonate C6O4H12 10.5 missing SMILES +draft_59657_00153 Mevalonate-pyrophosphate C6H14O10P2 19.21 missing SMILES +draft_59657_00154 Mevalonic acid C6H12O4 10.5 missing SMILES +draft_59657_00155 Myristic acid d27 C14H28O2 30.281 missing SMILES +draft_59657_00156 Myristic-acid C14H28O2 32.512 missing SMILES +draft_59657_00157 N-(5-hydro-5-methyl-4-imidazolon-2-yl)-ornithine C9H16N4O3 1.4 missing SMILES +draft_59657_00158 N-Carboxymethyllysine C8H16N2O4 1.39 missing SMILES +draft_59657_00164 DL-3-Hydroxybutyric acid C4H8O3 9.76 missing SMILES +draft_59657_00166 Nonanoic acid C9H18O2 27.12 missing SMILES +draft_59657_00168 Orotic acid C5H4N2O4 10.486 missing SMILES +draft_59657_00169 Oxiglutathione C20H32N6O12S2 14.905 missing SMILES +draft_59657_00170 Palmitic-acid C16H32O2 31.692 missing SMILES +draft_59657_00178 Phosphoenolpyruvic-acid C3H5O6P 17.182 missing SMILES +draft_59657_00182 Pyrophosphate H4P2O7 16.64 missing SMILES +draft_59657_00184 Pyruvic-acid C3H4O3 10.708 missing SMILES +draft_59657_00188 Stearic-acid C18H36O2 33.564 missing SMILES +draft_59657_00190 Suberic acid C8H14O4 16.28 missing SMILES +draft_59657_00191 Succinic-acid C4H6O4 14.065 missing SMILES +draft_59657_00193 Taurine C2H7NO3S 1.49 missing SMILES +draft_59657_00200 Tetrahydrobiopterin C9H15N5O3 1.5 missing SMILES +draft_59657_00202 Tridecanoic acid C13H26O2 30.3 missing SMILES +draft_59657_00204 UAMC-3203 C25H37N5O2S 24.4 missing SMILES +draft_59657_00207 Undecanoic acid C11H22O2 28.97 missing SMILES +draft_59657_00209 Uridine-diphosphate-hexose C15H24N2O17P2 15.837 missing SMILES +draft_59657_00213 Valeric acid C5H10O2 17.37 missing SMILES +draft_59657_00214 Xylulose-5-phosphate C5H11O8P 9.61 missing SMILES diff --git a/processed_data/draft_59657/draft_59657_rtdata_isomeric_success.tsv b/processed_data/draft_59657/draft_59657_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..92bc8d585 --- /dev/null +++ b/processed_data/draft_59657/draft_59657_rtdata_isomeric_success.tsv @@ -0,0 +1,148 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +draft_59657_00004 2'-Deoxycytidine 5'-monophosphate C9H14N3O7P 10.95 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 NCMVOABPESMRCP-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +draft_59657_00007 2-phospholactic acid C3H7O6P 17.173 C[C@@H](C(=O)[O-])OP(=O)(O)[O-] InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-2/t2-/m0/s1 CSZRNWHGZPKNKY-REOHCLBHSA-L Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Alkyl phosphates (CHEMONTID:0003457) NA (NA) +draft_59657_00008 3alpha,7alpha,12alpha-Trihydroxycholestanoic acid C27H46O5 30.47 C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 CNWPIIOQKZNXBB-VCVMUKOKSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +draft_59657_00009 3-Methyl-2-oxovaleric acid C6H10O3 17.68 CC[C@H](C)C(=O)C(=O)O InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1 JVQYSWDUAOAHFM-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) +draft_59657_00010 3-Phosphoglyceric-acid C3H7O7P 17.08 C([C@@H](C(=O)O)O)OP(=O)(O)O InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 OSJPPGNTCRNQQC-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +draft_59657_00012 4-phosphoerythronic acid C4H9O8P 16.799 C([C@H]([C@H](C(=O)O)O)O)OP(=O)(O)O InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1 ZCZXOHUILRHRQJ-PWNYCUMCSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00013 5,10-Methenyltetrahydrofolic acid C20H21N7O6 10.78 C1[C@@H]2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1/t12-,13+/m1/s1 MEANFMOQMXYMCT-OLZOCXBDSA-O Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Tetrahydropteroic acids and derivatives (CHEMONTID:0003042) Tetrahydrofolic acids and derivatives (CHEMONTID:0002618) +draft_59657_00014 6-Phosphogluconic-acid C6H13O10P 15.778 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 BIRSGZKFKXLSJQ-SQOUGZDYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00015 7,8-Dihydro-L-biopterin (BH2) C9H13N5O3 1.66 C[C@@H]([C@@H](C1=NC2=C(NC1)N=C(NC2=O)N)O)O InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1 FEMXZDUTFRTWPE-DZSWIPIPSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Biopterins and derivatives (CHEMONTID:0001651) NA (NA) +draft_59657_00018 Acetyl-CoA C23H38N7O17P3S 24.232 CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 ZSLZBFCDCINBPY-ZSJPKINUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +draft_59657_00021 Adenosine diphosphate ribose C15H23N5O14P2 15.65 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O)N InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h1,4-8,10-12,15,22-26H,2-3H2,(H,27,28)(H,29,30)(H2,16,17,18)/t6-,7+,8+,10-,11+,12+,15+/m0/s1 PWJFNRJRHXWEPT-AOOZFPJJSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +draft_59657_00022 ADP C10H15N5O10P2 17.859 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 XTWYTFMLZFPYCI-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +draft_59657_00023 All-trans-Retinoic acid C20H28O2 31.5 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ SHGAZHPCJJPHSC-YCNIQYBTSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Retinoids (CHEMONTID:0001606) NA (NA) NA (NA) +draft_59657_00026 AMP C10H14N5O7P 13.232 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +draft_59657_00027 Arachidonic-acid C20H32O2 30.93 CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,16-15+ YZXBAPSDXZZRGB-CGRWFSSPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +draft_59657_00028 Ascorbic acid C6H8O6 13.92 C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 CIWBSHSKHKDKBQ-JLAZNSOCSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) +draft_59657_00029 ATP C10H16N5O13P3 20.325 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ZKHQWZAMYRWXGA-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +draft_59657_00031 Bilirubin C33H36N4O6 28.3 CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14- BPYKTIZUTYGOLE-IFADSCNNSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Bilirubins (CHEMONTID:0001593) NA (NA) NA (NA) +draft_59657_00032 Biliverdin C33H34N4O6 31.8 CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)[O-])/N/C1=C\C4=NC(=O)C(=C4C)C=C)CCC(=O)[O-] InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/p-2/b24-13?,27-14-,28-15- RCNSAJSGRJSBKK-LJMVIHTPSA-L Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Bilirubins (CHEMONTID:0001593) NA (NA) NA (NA) +draft_59657_00036 CDP C9H15N3O11P2 16.443 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ZWIADYZPOWUWEW-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +draft_59657_00037 Chenodeoxycholic acid 3-B-D-Glucuronide C30H48O10 28 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@@H]([C@@H](C(O5)C(=O)O)O)O)O)C)O)C InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23-,24+,25-,26?,28-,29+,30-/m1/s1 GDNGOAUIUTXUES-PUROUTPOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) +draft_59657_00038 chenodeoxycholic acid 3-sulfate C24H40O7S 28.14 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 WHMOBEGYTDWMIG-BSWAIDMHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) +draft_59657_00039 deoxycholic acid 3-sulfate C24H40O7S 28.14 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C InChI=1S/C24H40O7S/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 ARGCPGOJOKCMSW-LLQZFEROSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) +draft_59657_00040 Chenodeoxycholic acid C24H40O4 29.6 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 RUDATBOHQWOJDD-BSWAIDMHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +draft_59657_00041 Deoxycholic acid C24H40O4 29.6 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 KXGVEGMKQFWNSR-LLQZFEROSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +draft_59657_00042 Cholic acid C24H40O5 28.89 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +draft_59657_00043 Cholic acid 3-sulfate C24H40O8S 27.3 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)O)C InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(32-33(29,30)31)10-14(23)11-19(22)25/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 AUVYDCOKXDDYKR-OELDTZBJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +draft_59657_00045 CMP C9H14N3O8P 10.447 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 IERHLVCPSMICTF-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) +draft_59657_00046 Coenzyme-A C21H36N7O16P3S 23.929 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1 RGJOEKWQDUBAIZ-IBOSZNHHSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside bisphosphates (CHEMONTID:0000026) Purine ribonucleoside 3',5'-bisphosphates (CHEMONTID:0002209) +draft_59657_00048 CTP C9H16N3O14P3 19.202 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 PCDQPRRSZKQHHS-XVFCMESISA-J Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) +draft_59657_00049 cyclic adenosine diphosphate-ribose C15H21N5O13P2 8.66 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN(C4=N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 BQOHYSXSASDCEA-KEOHHSTQSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +draft_59657_00050 cyclic AMP C10H12N5O6P 12.96 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 IVOMOUWHDPKRLL-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) +draft_59657_00051 Cysteineglutathione disulfide C13H22N4O8S2 7.51 C(CC(=O)N[C@@H](CSSCC(C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/t6-,7?,8-/m0/s1 BNRXZEPOHPEEAS-PPSBICQBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +draft_59657_00052 dAMP C10H14N5O6P 13.13 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 KHWCHTKSEGGWEX-RRKCRQDMSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +draft_59657_00053 DATP C10H16N5O12P3 21.38 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 SUYVUBYJARFZHO-RRKCRQDMSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) +draft_59657_00054 DCTP C9H16N3O13P3 19.9 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 RGWHQCVHVJXOKC-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) +draft_59657_00055 Deoxycholic acid 3-glucuronide C30H48O10 28.02 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 NNEIBJNHWVDJBA-GYSLYLNXSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) +draft_59657_00056 D-Erythrose-4-phosphate C4H9O7P 10.144 C([C@H]([C@H](C=O)O)O)OP(=O)(O)O InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1 NGHMDNPXVRFFGS-IUYQGCFVSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00057 D-Gluconic acid C6H12O7 8.568 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 RGHNJXZEOKUKBD-SQOUGZDYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +draft_59657_00058 D-Glyceraldehyde-3-phosphate C3H7O6P 9.933 C([C@H](C=O)O)OP(=O)(O)O InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1 LXJXRIRHZLFYRP-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00059 dGMP C10H14N5O7P 11.64 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 LTFMZDNNPPEQNG-KVQBGUIXSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +draft_59657_00060 DGTP C10H16N5O13P3 20.77 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 HAAZLUGHYHWQIW-KVQBGUIXSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) +draft_59657_00064 D-Sedoheptulose-7-phosphate C7H15O10P 10.34 C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)([O-])[O-] InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/p-2/t4-,5-,6-,7+/m1/s1 JDTUMPKOJBQPKX-GBNDHIKLSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00065 DUTP C9H15N2O14P3 20.76 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 AHCYMLUZIRLXAA-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) +draft_59657_00066 Farnesyl-pyrophosphate C15H28O7P2 27.97 CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+ VWFJDQUYCIWHTN-YFVJMOTDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) NA (NA) NA (NA) +draft_59657_00067 Folic acid C19H19N7O6 16.48 C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 OVBPIULPVIDEAO-LBPRGKRZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00068 Fructose-1-phosphate C6H13O9P 10 C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5-,6-/m1/s1 ZKLLSNQJRLJIGT-UYFOZJQFSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00069 Fructose-6-phosphate C6H13O9P 9.09 C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 GSXOAOHZAIYLCY-HSUXUTPPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +draft_59657_00070 Fumaric-acid C4H4O4 15.493 C(=C/C(=O)O)\C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ VZCYOOQTPOCHFL-OWOJBTEDSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +draft_59657_00071 Galactose-1-phosphate C6H13O9P 9.03 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1 HXXFSFRBOHSIMQ-FPRJBGLDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00074 GDP C10H15N5O11P2 16.641 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 QGWNDRXFNXRZMB-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +draft_59657_00076 Geranyl-pyrophosphate C10H20O7P2 25.62 CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+ GVVPGTZRZFNKDS-JXMROGBWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Isoprenoid phosphates (CHEMONTID:0001311) NA (NA) NA (NA) +draft_59657_00077 Glucose-1-phosphate C6H13O9P 9.25 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 HXXFSFRBOHSIMQ-VFUOTHLCSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00078 Glucose-6-phosphate C6H13O9P 8.71 C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1 VFRROHXSMXFLSN-SLPGGIOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00079 Glutathione C10H17N3O6S 9.998 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 RWSXRVCMGQZWBV-WDSKDSINSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +draft_59657_00082 Glycochenodeoxycholic acid 3-sulfate C26H43NO8S 26.86 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 DKXXSIJHWWVNMO-GYPHWSFCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +draft_59657_00083 Glycochenodeoxycholic acid C26H43NO5 28.58 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 GHCZAUBVMUEKKP-GYPHWSFCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +draft_59657_00084 Glycodeoxycholic Acid C26H43NO5 28.58 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 WVULKSPCQVQLCU-BUXLTGKBSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +draft_59657_00085 Glycocholic acid C26H43NO6 27.69 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 RFDAIACWWDREDC-FRVQLJSFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +draft_59657_00087 Glycolithocholic acid C26H43NO4 29.53 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 XBSQTYHEGZTYJE-OETIFKLTSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +draft_59657_00088 Glycolithocholic acid 3-sulfate C26H43NO7S 27.58 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 FHXBAFXQVZOILS-OETIFKLTSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +draft_59657_00089 Glycoursodeoxycholic Acid C26H43NO5 26.65 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 GHCZAUBVMUEKKP-XROMFQGDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +draft_59657_00090 GMP C10H14N5O8P 12.002 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 RQFCJASXJCIDSX-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +draft_59657_00091 GTP C10H16N5O14P3 18.828 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 XKMLYUALXHKNFT-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +draft_59657_00093 Glucose 1,6 bisphosphate C6H14O12P2 18.367 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1 RWHOZGRAXYWRNX-VFUOTHLCSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +draft_59657_00094 Fructose 1,6 bisphosphate C6H14O12P2 18.367 C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-] InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6-/m1/s1 RNBGYGVWRKECFJ-ARQDHWQXSA-J Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +draft_59657_00096 glucose C6H12O6 1.439 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-GASJEMHNSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +draft_59657_00097 mannose C6H12O6 1.439 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-QTVWNMPRSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +draft_59657_00098 galactose C6H12O6 1.439 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-SVZMEOIVSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +draft_59657_00099 fructose C6H12O6 1.439 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 LKDRXBCSQODPBY-VRPWFDPXSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +draft_59657_00101 Inositol-phosphate C6H13O9P 10.291 [C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3+,4-,5-,6?/m1/s1 INAPMGSXUVUWAF-GCVPSNMTSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +draft_59657_00102 Homocarnosine C10H16N4O3 1.04 C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCCN InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1 CCLQKVKJOGVQLU-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Peptidomimetics (CHEMONTID:0001813) Hybrid peptides (CHEMONTID:0002010) NA (NA) NA (NA) +draft_59657_00103 HMG-CoA C27H44N7O20P3S 22.83 C[C@](CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1 CABVTRNMFUVUDM-VRHQGPGLSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) 3-hydroxyacyl CoAs (CHEMONTID:0002960) +draft_59657_00104 Hyodeoxycholic acid C24H40O4 28.22 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 DGABKXLVXPYZII-SIBKNCMHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +draft_59657_00106 inositol 1,4,5-trisphosphate C6H15O15P3 21.47 [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1 MMWCIQZXVOZEGG-XJTPDSDZSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +draft_59657_00107 Inositol-1-phosphate C6H13O9P 8.85 [C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)OP(=O)([O-])[O-])O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1?,2-,3+,4-,5-,6?/m0/s1 INAPMGSXUVUWAF-LXOASSSBSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +draft_59657_00108 Inositol-3-phosphate C6H13O9P 10.61 [C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3+,4-,5-,6?/m0/s1 INAPMGSXUVUWAF-LXOASSSBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +draft_59657_00109 Inositol-4-phosphate C6H13O9P 8.86 [C@H]1([C@H](C([C@H]([C@H](C1O)O)O)OP(=O)(O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3-,4-,5+,6?/m0/s1 INAPMGSXUVUWAF-GFWFORPUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +draft_59657_00117 L-Alanine C3H7NO2 1.6 C[C@@H](C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 QNAYBMKLOCPYGJ-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00118 L-Arginine C6H14N4O2 1.18 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 ODKSFYDXXFIFQN-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00119 L-Asparagine C4H8N2O3 1.48 C([C@@H](C(=O)O)N)C(=O)N InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 DCXYFEDJOCDNAF-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00120 L-Aspartic-acid C4H7NO4 7.087 C([C@@H](C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 CKLJMWTZIZZHCS-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00122 L-Cysteine C3H7NO2S 1.41 C([C@@H](C(=O)O)N)S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 XUJNEKJLAYXESH-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00123 L-Glutamic-acid C5H9NO4 6.663 C(CC(=O)O)[C@@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 WHUUTDBJXJRKMK-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00124 L-Glutamine C5H10N2O3 1.51 C(CC(=O)N)[C@@H](C(=O)O)N InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 ZDXPYRJPNDTMRX-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00125 L-Histidine C6H9N3O2 1.3 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 HNDVDQJCIGZPNO-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00127 Linoleic acid C18H32O2 33.105 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- OYHQOLUKZRVURQ-HZJYTTRNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Lineolic acids and derivatives (CHEMONTID:0000504) NA (NA) NA (NA) +draft_59657_00128 L-Isoleucine C6H13NO2 3.09 CC[C@H](C)[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 AGPKZVBTJJNPAG-WHFBIAKZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) removed another doublet entry +draft_59657_00129 Lithocholic acid C24H40O3 30.82 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 SMEROWZSTRWXGI-HVATVPOCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) +draft_59657_00130 Lithocholic acid 3-O-Glucuronide C30H48O9 28.65 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17+,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 GIQXKAXWRLHLDD-VOJQCDQYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) +draft_59657_00131 Lithocholic acid 3-sulfate C24H40O6S 28.79 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 AXDXVEYHEODSPN-HVATVPOCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) NA (NA) NA (NA) +draft_59657_00132 L-Lactic-acid C3H6O3 9.333 C[C@@H](C(=O)O)O InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 JVTAAEKCZFNVCJ-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +draft_59657_00133 L-Leucine C6H13NO2 3.36 CC(C)C[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 ROHFNLRQFUQHCH-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00134 L-Lysine C6H14N2O2 1.13 C(CCN)C[C@@H](C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 KDXKERNSBIXSRK-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00135 L-Malic-acid C4H6O5 14.74 C([C@@H](C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 BJEPYKJPYRNKOW-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +draft_59657_00136 L-Methionine C5H11NO2S 2.044 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 FFEARJCKVFRZRR-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00137 L-Phenylalanine C9H11NO2 6.346 C1=CC=C(C=C1)C[C@@H](C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 COLNVLDHVKWLRT-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00138 L-Proline C5H9NO2 1.62 C1C[C@H](NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 ONIBWKKTOPOVIA-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00139 L-Serine C3H7NO3 1.48 C([C@@H](C(=O)O)N)O InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 MTCFGRXMJLQNBG-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00140 L-Threonine C4H9NO3 1.52 C[C@H]([C@@H](C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 AYFVYJQAPQTCCC-GBXIJSLDSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00141 L-Tryptophan C11H12N2O2 9.331 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 QIVBCDIJIAJPQS-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +draft_59657_00142 L-Tyrosine C9H11NO3 1.73 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 OUYCCCASQSFEME-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00143 L-Valine C5H11NO2 1.62 CC(C)[C@@H](C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 KZSNJWFQEVHDMF-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00145 Malonyl-CoA C24H38N7O19P3S 22.71 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1 LTYOQGRJFJAKNA-DVVLENMVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +draft_59657_00146 Mannose-1-phosphate C6H13O9P 9.13 C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6-/m1/s1 HXXFSFRBOHSIMQ-RWOPYEJCSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00147 Mannose-6-phosphate C6H13O9P 8.88 C([C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1 VFRROHXSMXFLSN-KVTDHHQDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +draft_59657_00148 Methionine-sulfoxide C5H11NO3S 1.51 CS(=O)CC[C@@H](C(=O)O)N InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 QEFRNWWLZKMPFJ-YGVKFDHGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00149 Methylfumarate C5H6O4 12.6 C/C(=C\C(=O)O)/C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+ HNEGQIOMVPPMNR-NSCUHMNNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +draft_59657_00150 MethylMalonyl-CoA C25H40N7O19P3S 22.8 CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12?,13-,16-,17-,18+,22-/m1/s1 MZFOKIKEPGUZEN-FBMOWMAESA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +draft_59657_00152 Mevalonate-5-phosphate C6H13O7P 15.3 C[C@@](CCOP(=O)(O)O)(CC(=O)O)O InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m1/s1 OKZYCXHTTZZYSK-ZCFIWIBFSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Alkyl phosphates (CHEMONTID:0003457) Monoalkyl phosphates (CHEMONTID:0003458) +draft_59657_00159 N-acetyl aspartate C6H9NO5 15.973 CC(=O)N[C@@H](CC(=O)O)C(=O)O InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 OTCCIMWXFLJLIA-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00160 Nicotinamide Adenine Dinucleotide C21H27N7O14P2 10.78 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 BAWFJGJZGIEFAR-NNYOXOHSSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +draft_59657_00161 NADH C21H29N7O14P2 18.171 C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 BOPGDPNILDQYTO-NNYOXOHSSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +draft_59657_00162 NADP C21H28N7O17P3 17.985 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 XJLXINKUBYWONI-NNYOXOHSSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +draft_59657_00163 NADPH C21H30N7O17P3 22.786 C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 ACFIXJIJDZMPPO-NNYOXOHSSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +draft_59657_00165 Nicotinic acid adenine dinucleotide C21H26N6O15P2 14.7 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 SENPVEZBRZQVST-HISDBWNOSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +draft_59657_00167 Oleoyl-CoA C39H68N7O17P3S 29.7 CCCCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-/t28-,32-,33-,34+,38-/m1/s1 XDUHQPOXLUAVEE-BPMMELMSSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) +draft_59657_00171 Palmitoyl-CoA C37H66N7O17P3S 29.7 CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1 MNBKLUUYKPBKDU-BBECNAHFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) +draft_59657_00172 Pantetheine C11H22N2O4S 10.52 CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1 ZNXZGRMVNNHPCA-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +draft_59657_00173 Pantethine C22H42N4O8S2 14.83 CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1 DJWYOLJPSHDSAL-ROUUACIJSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +draft_59657_00174 Pantothenic acid C9H17NO5 13.057 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 GHOKWGTUZJEAQD-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) NA (NA) +draft_59657_00175 Pentadecanoyl-CoA C36H64N7O17P3S 29.18 CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/t25-,29-,30-,31+,35-/m1/s1 VLBCUOVMSMAIJC-VTINEICCSA-J Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) +draft_59657_00176 Pentose-phosphate C5H11O8P 10.565 C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1 PPQRONHOSHZGFQ-LMVFSUKVSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) removed another doublet entry +draft_59657_00177 Phosphocreatine C4H10N3O5P 15.167 CN(CC(=O)O)C(=NP(=O)(O)O)N InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) DRBBFCLWYRJSJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00179 Phosphoserine C3H8NO6P 10.682 C([C@@H](C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 BZQFBWGGLXLEPQ-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00180 Propionyl-CoA C24H40N7O17P3S 23.26 CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1 QAQREVBBADEHPA-IEXPHMLFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +draft_59657_00181 Pyroglutamic acid C5H7NO3 9.27 C1CC(=O)N[C@@H]1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 ODHCTXKNWHHXJC-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00183 Pyrraline C12H18N2O4 8.93 C1=C(N(C(=C1)C=O)CCCC[C@@H](C(=O)O)N)CO InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18)/t11-/m0/s1 VTYFITADLSVOAS-NSHDSACASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00185 Ribulose-5-Phosphate C5H11O8P 9.76 C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1 FNZLKVNUWIIPSJ-UHNVWZDZSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +draft_59657_00186 Sedoheptulose C7H14O7 1.5 C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1 HSNZZMHEPUFJNZ-SHUUEZRQSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Heptoses (CHEMONTID:0001499) +draft_59657_00187 Sorbitol C6H14O6 1.6 C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 FBPFZTCFMRRESA-JGWLITMVSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +draft_59657_00189 Stearoyl-Coa C39H70N7O17P3S 30.2 CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1 SIARJEKBADXQJG-LFZQUHGESA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) +draft_59657_00192 Succinyl-CoA C25H40N7O19P3S 22.66 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1 VNOYUJKHFWYWIR-ITIYDSSPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +draft_59657_00194 Taurochenodesoxycholic acid C26H45NO6S 28.3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 BHTRKEVKTKCXOH-BJLOMENOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +draft_59657_00195 Taurodeoxycholic Acid C26H45NO6S 28.3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 AWDRATDZQPNJFN-VAYUFCLWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +draft_59657_00196 Taurocholic acid C26H45NO7S 27.32 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 WBWWGRHZICKQGZ-HZAMXZRMSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +draft_59657_00197 Taurolithocholic acid 3-sulfate C26H45NO8S2 27.39 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 HSNPMXROZIQAQD-GBURMNQMSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +draft_59657_00198 Tauroursodeoxycholic acid C26H45NO6S 26.51 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 BHTRKEVKTKCXOH-LBSADWJPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +draft_59657_00199 TDP C10H16N2O11P2 19.37 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])[O-])O InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 UJLXYODCHAELLY-XLPZGREQSA-K Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside diphosphates (CHEMONTID:0002150) Pyrimidine 2'-deoxyribonucleoside diphosphates (CHEMONTID:0002156) +draft_59657_00201 TMP C10H15N2O8P 12.79 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 GYOZYWVXFNDGLU-XLPZGREQSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +draft_59657_00203 TTP C10H17N2O14P3 19.25 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 NHVNXKFIZYSCEB-XLPZGREQSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) +draft_59657_00205 UDP C9H14N2O12P2 16.879 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 XCCTYIAWTASOJW-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +draft_59657_00206 UMP C9H13N2O9P 11.563 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 DJJCXFVJDGTHFX-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) +draft_59657_00208 Uridine-diphosphate-glucuronic-acid C15H22N2O18P2 22.012 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 HDYANYHVCAPMJV-LXQIFKJMSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +draft_59657_00210 Uridine-diphosphate-N-acetylglucosamine C17H27N3O17P2 15.935 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 LFTYTUAZOPRMMI-CFRASDGPSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +draft_59657_00211 Ursodeoxycholic acid C24H40O4 27.79 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 RUDATBOHQWOJDD-UZVSRGJWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +draft_59657_00212 UTP C9H15N2O15P3 19.547 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 PGAVKCOVUIYSFO-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) diff --git a/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv b/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv new file mode 100644 index 000000000..091c70233 --- /dev/null +++ b/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv @@ -0,0 +1,15 @@ +id error +draft_59657_00006 14.739893343368283 +draft_59657_00007 4.285032906614269 +draft_59657_00049 6.665333485773372 +draft_59657_00051 7.100633320192713 +draft_59657_00067 5.07154254105345 +draft_59657_00079 5.001485238607322 +draft_59657_00155 7.510628027825732 +draft_59657_00159 5.471187126084274 +draft_59657_00172 8.026639782309505 +draft_59657_00173 8.003380670461256 +draft_59657_00175 4.63092711853302 +draft_59657_00182 8.803899651085338 +draft_59657_00184 4.218228414900249 +draft_59657_00204 7.799562546598867 diff --git a/processed_data/studies.tsv b/processed_data/studies.tsv index b5329ef0e..ea0f816ca 100644 --- a/processed_data/studies.tsv +++ b/processed_data/studies.tsv @@ -1,435 +1,436 @@ -id name url pmid source method.type comment missing information authors mail -0001 FEM_short https://doi.org/10.1007/s11306-014-0638-x PredRet RP guard column P. Arapitsas, G. Speri, A. Angeli, D. Perenzoni, Fulvio Mattivi -0002 FEM_long https://doi.org/10.1007/s11306-011-0298-z PredRet RP G. Theodoridis, H. Gika, P. Franceschi, L. Caputi, P. Arapitsas, M. Scholz, D. Masuero, R. Wehrens, U. Vrhovsek, F. Mattivi -0003 IPB_Halle https://doi.org/10.1007/s00216-013-6954-6; 10.1016/j.phytochem.2014.10.003 23615935 PredRet RP temperature, flow rate J. Stanstrup, M. Gerlich, L. O. Dragsted, S. Neumann; N. Strehmel, C. Böttcher, S. Schmidt, D. Scheel -0004 MTBLS20 https://doi.org/10.1021/ac300829f 22770225 PredRet RP different chromatographic conditions of HPLC and UHPLC but only one RT temperature A. Roux, Y. Xu, J.-F. Heilier, M.-F. Olivier, E. Ezan, J.-C. Tabe, C. Junot -0005 MTBLS38 https://doi.org/10.1002/minf.201400016 PredRet RP different flow rates during gradient (0,25 and 0,4 ml/min) Beisken et al. -0006 MTBLS39 https://doi.org/10.1186/gb-2013-14-6-r54 PredRet RP guard column temperature Dal Santo et al. -0007 MTBLS87 https://doi.org/10.1039/C4MB00346B PredRet HILIC temperature R. Chaleckis, M. Ebe, T. Pluskal, I. Murakami, H. Kondoh, M. Yanagida -0008 MTBLS4 https://doi.org/10.1002/rcm.4015 19347970 PredRet RP A. Koulman, G. Woffendin, V. K. Narayana, H. Welchman, C. Crone, D. A. Volmer -0009 RIKEN https://doi.org/10.1093/pcp/pcn183 19054808 PredRet RP column length, ID and particle size Y. Sawada, K. Akiyama, A. Sakata, A. Kuwahara, H. Otsuki, T. Sakurai, K. Saito, M. Y. Hirai -0010 FEM_lipids https://doi.org/10.1016/j.talanta.2015.03.003 PredRet RP A. Della Corts, G. Chitarrini, I. Di Gangim D. Masuero, E. Soini, F. Mattivi, U. Vrhovsek -0011 FEM_orbitrap_plasma https://doi.org/10.1016/j.talanta.2015.03.003 PredRet RP column length, ID and particle size; temperature, gradient and flow rate A. Della Corts, G. Chitarrini, I. Di Gangim D. Masuero, E. Soini, F. Mattivi, U. Vrhovsek -0012 FEM_orbitrap_urine https://doi.org/10.1016/j.talanta.2015.03.003 PredRet RP column length, ID and particle size; temperature, gradient and flow rate A. Della Corts, G. Chitarrini, I. Di Gangim D. Masuero, E. Soini, F. Mattivi, U. Vrhovsek -0013 MTBLS17 https://doi.org/10.1016/j.aca.2012.07.013 PredRet RP column name not specific temperature Ressom et al. -0014 MTBLS19 https://doi.org/10.1021/pr300673x PredRet RP column name not specific temperature Xiao et al. -0015 MTBLS36 https://doi.org/10.1038/sdata.2014.29 PredRet RP different flow rates during gradient (0,25 and 0,4 ml/min) Beisken et al. -0016 MTBLS52 metaboloLights PredRet RP -0017 UFZ_Phenomenex www.massbank.eu PredRet RP temperature, gradient and flow rate -0018 UniToyama_Atlantis www.massbank.eu PredRet RP temperature, gradient and flow rate -0019 Eawag_XBridgeC18 https://doi.org/10.1021/es4044374, 10.1002/jms.3131 24417318 PredRet RP E. L. Schymanski, H. P. Singer, P. Longrée, M. Loos, M. Ruff, M. A. Stravs, C. R. Vidal, J. Hollender; M. A. Stravs, E. L. Schymanski, H. P. Singer, J. Hollender -0020 Cao_HILIC https://doi.org/10.1007/s11306-014-0727-x PredRet HILIC unknown amount of solvent flow rate M. Cao, K. Fraser, J. Huege, T. Featonby, S. Rasmussen, C. Jones -0021 MPI_Symmetry https://doi.org/10.1021/ac101825k 21182243 PredRet RP incorrect particle size temperature, flow rate F. Rasche, A. Svatoš, R. K. Maddula, C. Böttcher, S. Böcker -0022 1290SQ PredRet RP temperature, gradient and flow rate -0023 PFR-TK72 PredRet RP -0024 Waters ACQUITY UPLC with synapt G1 PredRet RP column length, ID and particle size; temperature, gradient and flow rate -0025 OBSF PredRet RP temperature -0026 re PredRet Other column length and ID; temperature, gradient and flow rate -0027 KI_GIAR_zic_HILIC_ph2_7 https://doi.org/10.1021/acs.analchem.7b00925 PredRet HILIC S. Naz, H. Gallart-Ayala, S. N. Reinke, C. Mathon, R. Blankley, R. Chaleckis, C. E. Wheelock -0028 CS6 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0029 CS3 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0030 CS11 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0031 CS12 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0032 CS13 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0033 CS15 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0034 CS16 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0036 CS8 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0037 CS9 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet Other Low et al. -0038 CS10 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0039 CS21 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0040 CS7 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0041 CS23 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP incorrect particle size flow rate Low et al. -0042 CS24 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0043 C18_SOP3 PredRet RP column length, ID and particle size; temperature, gradient and flow rate -0044 HILIC_BDD_2 PredRet HILIC column length, ID and particle size -0045 Bade_Publi https://doi.org/10.1016/j.scitotenv.2015.08.078 PredRet RP temperature R. Bade, L. Bijlsma, T. H. Miller, L. P. Barron, J. V. Sancho, F. Hernández -0046 Waters_Chiu_T3_pos PredRet RP column length, ID and particle size; temperature -0047 Acquity HSST3-RP-60mn PredRet RP column length, ID and particle size; temperature -0048 BDD_C18 PredRet RP column length and ID -0049 CS2 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0050 CS1 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0051 CS17 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0052 CS14 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0053 CS20 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet Other Low et al. -0054 LIFE_old https://doi.org/10.1016/j.aca.2011.12.065 PredRet RP temperature and flow rate T. Barri, J. Holmer-Jensen, K. Hermansen, L. O. Dragsted -0055 LIFE_new https://doi.org/10.1016/j.aca.2011.12.065 PredRet RP temperature and flow rate T. Barri, J. Holmer-Jensen, K. Hermansen, L. O. Dragsted -0056 CS4 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0057 CS5 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0058 CS18 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP column name not specific Low et al. -0059 CS19 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP column name not specific Low et al. -0060 CS22 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0061 cuw PredRet RP unknown amount of solvent temperature, gradient and flow rate -0062 JP_RP PredRet RP temperature, gradient and flow rate -0063 RPMMFDA PredRet RP column length, ID and particle size; temperature, gradient and flow rate -0064 RPFDAMM PredRet RP column length, ID and particle size; temperature, gradient and flow rate -0065 RP1 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0066 RP2 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0067 RP3 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0068 RP4 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0069 RP5 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth Other temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0070 RP6 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0071 RP7 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0072 RP8 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0073 RP9 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0074 RP10 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0075 RP11 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0076 RP12 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0077 RP13 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0078 RP14 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0079 RP15 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0080 RP16 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0081 RP17 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0082 RP18 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0083 RP19 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0084 RP20 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0085 RP21 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0086 RP22 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0087 RP23 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0088 RP24 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0089 RP25 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0090 RP26 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0091 RP27 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0092 RP28 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0093 RP29 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0094 RP30 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0095 RP31 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0096 RP32 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0097 RP33 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0098 RP34 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0099 RP35 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0100 RP36 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0101 RP37 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0102 RP38 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0103 HILIC1 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0104 HILIC2 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0105 HILIC3 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0106 HILIC4 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0107 HILIC5 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0108 HILIC6 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0109 HILIC7 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0110 HILIC8 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0111 HILIC9 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0112 HILIC10 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0113 HILIC11 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0114 HILIC12 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0115 HILIC13 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0116 HILIC14 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0117 HILIC15 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0118 HILIC16 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0119 HILIC17 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0120 HILIC18 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0121 HILIC19 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0122 RP1 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0123 RP2 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0124 RP3 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0125 RP4 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0126 RP5 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth Other temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0127 RP6 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0128 RP7 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0129 RP8 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0130 RP9 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0131 RP10 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0132 RP11 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0133 RP12 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0134 RP13 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0135 RP14 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0136 RP15 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0137 RP16 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0138 RP17 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0139 RP18 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0140 RP19 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0141 RP20 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0142 RP21 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0143 RP22 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0144 RP23 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0145 RP24 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0146 RP25 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0147 RP26 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0148 RP27 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0149 RP28 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0150 RP29 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0151 RP30 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0152 RP31 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0153 RP32 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0154 RP33 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0155 RP34 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0156 RP35 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0157 RP36 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0158 RP37 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0159 RP38 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0160 HILIC1 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0161 HILIC2 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0162 HILIC3 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0163 HILIC4 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC removed 238 entries with no retention times temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0164 HILIC5 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0165 HILIC6 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0166 HILIC7 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0167 HILIC8 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0168 HILIC9 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC removed 255 entries with no retention times temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0169 HILIC10 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0170 HILIC11 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC removed 240 entries with no retention times temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0171 HILIC12 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0172 HILIC13 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0173 HILIC14 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0174 HILIC15 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0175 HILIC16 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0176 HILIC17 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0177 HILIC18 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0178 HILIC19 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0179 RP Geneva DB maXisQTOF pos https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0180 RP Geneva DB maXisQTOF neg https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0181 RP VION QTOF pos https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP sometimes two RTs; removed 12 entries with no retention times J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0182 RP VION QTOF new https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP sometimes two RTs; removed 3 entries with no retention times J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0183 aHILIC Geneva DB maXisQTOF pos https://doi.org/10.1016/j.chroma.2019.01.023 30685186 Publication - Pezzatti HILIC J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0184 aHILIC Geneva DB maXisQTOF neg https://doi.org/10.1016/j.chroma.2019.01.023 30685186 Publication - Pezzatti HILIC J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0185 zHILIC Geneva DB VION QTOF neg https://doi.org/10.1016/j.chroma.2019.01.023 30685186 Publication - Pezzatti HILIC J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0186 SMRT_METLIN https://doi.org/10.1038/s41467-019-13680-7 31862874 Publication - Domingo-Almenara RP temperature Xavier Domingo-Almenara, Carlos Guijas, Elizabeth Billings, J. Rafael Montenegro-Burke, Winnie Uritboonthai, Aries E. Aisporna, Emily Chen, H. Paul Benton, Gary Siuzdak -0187 Standard_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0188 Standard_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0189 flow0.2_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0190 flow0.2_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0191 flow0.25_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0192 flow0.25_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0193 flow0.35_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0194 flow0.35_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0195 flow0.4_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0196 flow0.4_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0197 temp37.5_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0198 temp37.5_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0199 temp39_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0200 temp39_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0201 temp41_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0202 temp41_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0203 temp42.5_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0204 temp42.5_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0205 Orbitrap1 PredRet RP temperature and flow rate -0206 RP_PSB_HF PredRet RP gradient, temperatur, flow rate -0207 hypergold_pea PredRet RP gradient, temperatur, flow rate -0208 IJM_TEST PredRet HILIC column length, ID, particle size, gradient, temperature, flow rate -0209 SMRT PredRet RP column length, ID, particle size, gradient, temperature, flow rate -0210 ABC PredRet RP column name not specific temperature, gradient, flow rate -0211 SNU-Test PredRet RP gradient: missing times temperature -0212 SNU_RP_70 PredRet RP column length, ID, particle size, gradient, temperature, flow rate -0213 SNU_RP_108 PredRet RP column length, ID, particle size, gradient, temperature, flow rate -0214 SNU_RP_10 PredRet RP column length, ID, particle size, gradient, temperature, flow rate -0215 SNU_RP_20 PredRet RP column length, ID, particle size, gradient, temperature, flow rate -0216 SNU_RP_30 PredRet RP column length, ID, particle size, gradient, temperature, flow rate -0217 SNU_RP_50 PredRet RP column length, ID, particle size, gradient, temperature, flow rate -0218 #HILIC_tip PredRet all -0219 SNU_RIKEN_POS PredRet RP column length, ID, particle size, gradient, temperature, flow rate -0220 cecum_JS PredRet RP gradient: missing times temperature -0221 SNU_RP_indole_annotation PredRet RP column length, ID, particle size, gradient, temperature, flow rate -0223 SNU_RP_indole_order PredRet RP column length, ID, particle size, gradient, temperature, flow rate -0224 JKD_Probiotics PredRet RP column length, ID, particle size, gradient, temperature, flow rate -0225 AjsTestF PredRet HILIC temperature, flow rate -0226 SNU_organoid PredRet RP column length, ID, temperature, gradient, flow rate -0227 Meister zic-pHILIC ph9.3 PredRet HILIC gradient: missing times - -0228 AnnieTestFiehn PredRet HILIC temperature, flow rate -0229 Dafachronic acids BGC RP E.-M. Harrieder, M. Witting -0230 AjsUoB PredRet column length, ID, particle size, gradient, temperature, flow rate -0231 HPOS_ROI_V_3_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics HILIC -0232 LNEG_ROI_V_5_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP -0233 LPOS_ROI_V_5_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP -0234 RNEG_ROI_V_3_1_0 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP -0235 RPOS_ROI_V_3_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP -0236 MSMS_pos_30_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting -0237 MSMS_neg_30_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting -0238 MSMS_pos_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting -0239 MSMS_neg_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting -0240 MSMS_pos_50_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting -0241 MSMS_neg_50_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting -0242 CCS_pos_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting -0243 CCS_neg_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting -0244 MSMS_pos_30_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0245 MSMS_neg_30_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0246 MSMS_pos_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0247 MSMS_neg_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0248 MSMS_pos_50_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0249 MSMS_neg_50_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0250 CCS_pos_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0251 CCS_neg_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0252 MSMS_pos_30_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0253 MSMS_neg_30_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0254 MSMS_pos_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0255 MSMS_neg_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0256 MSMS_pos_50_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0257 MSMS_neg_50_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0258 CCS_pos_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0259 CCS_neg_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0260 Synergi_Pos https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber -0261 Synergi_Neg https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber -0262 SPECIMEN_Pos https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber -0263 SPECIMEN_Neg https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber -0264 AR Dataset - Rutz RP Adriano Rutz -0265 MZ Dataset - Zdouc RP Mitja Zdouc -0266 Kruve Lab_1 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0267 Kruve Lab_2 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0268 Kruve Lab_3 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0269 Kruve Lab_4 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0270 Kruve Lab_5 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0271 Kruve Lab_6 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0272 Kruve Lab_7 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0273 Kruve Lab_8 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0274 Kruve Lab_9 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0275 Kruve Lab_10 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0276 Kruve Lab_11 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0277 Kruve Lab_12 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0278 Kruve Lab_13 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0279 Kruve Lab_14 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0280 Kruve Lab_15 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0281 Kruve Lab_16 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0282 Kruve Lab_17 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi HILIC A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0283 Kruve Lab_18 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi HILIC A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0284 Kruve Lab_19 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0285 Kruve Lab_20 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0286 Kruve Lab_21 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0287 Kruve Lab_22 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0288 Kruve Lab_23 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0289 Kruve Lab_24 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0290 Kruve Lab_25 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0291 Kruve Lab_26 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0292 Kruve Lab_27 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0293 Kruve Lab_28 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0294 Kruve Lab_29 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0295 Kruve Lab_30 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0296 reserved for Kruve Lab -0297 reserved for Kruve Lab -0298 reserved for Kruve Lab -0299 reserved for Kruve Lab -0300 reserved for Kruve Lab -0301 reserved for Kruve Lab -0302 reserved for Kruve Lab -0303 reserved for Kruve Lab -0304 reserved for Kruve Lab -0305 reserved for Kruve Lab -0306 reserved for Kruve Lab -0307 reserved for Kruve Lab -0308 reserved for Kruve Lab -0309 reserved for Kruve Lab -0310 MSMS_pos_30_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0311 MSMS_neg_30_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0312 MSMS_pos_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0313 MSMS_neg_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0314 MSMS_pos_50_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0315 MSMS_neg_50_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0316 CCS_pos_40_ACN_Raptor Biphenyl Dataset - BGC RP removed 1 entries with no retention times E.-M. Harrieder, M. Witting -0317 CCS_neg_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0318 MSMS_pos_30_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0319 MSMS_neg_30_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0320 MSMS_pos_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0321 MSMS_neg_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0322 MSMS_pos_50_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0323 MSMS_neg_50_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0324 CCS_pos_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0325 CCS_neg_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -0326 MSMS_pos_30_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0327 MSMS_neg_30_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0328 MSMS_pos_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0329 MSMS_neg_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0330 MSMS_pos_50_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0331 MSMS_neg_50_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0332 CCS_pos_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0333 CCS_neg_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0334 MSMS_pos_30_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0335 MSMS_neg_30_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0336 MSMS_pos_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0337 MSMS_neg_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0338 MSMS_pos_50_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0339 MSMS_neg_50_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0340 CCS_pos_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0341 CCS_neg_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0342 MSMS_pos_30_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0343 MSMS_neg_30_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0344 MSMS_pos_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0345 MSMS_neg_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0346 MSMS_pos_50_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0347 MSMS_neg_50_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0348 CCS_pos_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0349 CCS_neg_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0350 MSMS_pos_30_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0351 MSMS_neg_30_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0352 MSMS_pos_40_MeOH_HSS C18 Dataset - BGC RP removed 44 entries with no retention times E.-M. Harrieder, M. Witting -0353 MSMS_neg_40_MeOH_HSS C18 Dataset - BGC RP removed 15 entries with no retention times E.-M. Harrieder, M. Witting -0354 MSMS_pos_50_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0355 MSMS_neg_50_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0356 CCS_pos_40_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0357 CCS_neg_40_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0358 EM_1 Dataset - Monge RP E. Monge -0359 EM_2 Dataset - Monge RP E. Monge -0360 EM_3 Dataset - Monge RP E. Monge -0361 EM_4 Dataset - Monge RP E. Monge -0362 EM_5 Dataset - Monge RP E. Monge -0363 JB_MM03 Dataset - Buescher HILIC J. Büscher -0364 JB_MM05 Dataset - Buescher HILIC J. Büscher -0365 JB_MM07 Dataset - Buescher HILIC J. Büscher -0366 JB_MM09 Dataset - Buescher HILIC J. Büscher -0367 JB_MM11 Dataset - Buescher HILIC J. Büscher -0368 JB_MM13 Dataset - Buescher HILIC J. Büscher -0369 JB_MM15 Dataset - Buescher HILIC J. Büscher -0370 JB_MM18 Dataset - Buescher HILIC J. Büscher -0371 JB_MM20 Dataset - Buescher HILIC J. Büscher -0372 JB_1 Dataset - Buescher HILIC J. Büscher -0373 JB_2 Dataset - Buescher HILIC J. Büscher -0374 JB_3 Dataset - Buescher HILIC J. Büscher -0375 JB_4 Dataset - Buescher HILIC J. Büscher -0376 JB_5 Dataset - Buescher HILIC J. Büscher -0377 JB_6 Dataset - Buescher HILIC J. Büscher -0378 JB_7 Dataset - Buescher HILIC J. Büscher -0379 JB_8 Dataset - Buescher HILIC J. Büscher -0380 JB_9 Dataset - Buescher HILIC J. Büscher -0381 JB_10 Dataset - Buescher HILIC J. Büscher -0382 AA_LC1 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis -0383 AA_LC2 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis -0384 AA_LC3 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis -0385 AA_LC4 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis -0386 AA_LC5 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis -0387 AA_LC6 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis -0388 AA_LC7 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis -0389 AA_LC8 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis -0390 Brungs_NIH MZmine RP C. Brungs, R. Schmid, T. Pluskal -0391 Brungs_MCE MZmine RP C. Brungs, R. Schmid, T. Pluskal -0392 UIUC_Carver Dataset - La Frano RP M. R. La Frano -0393 SQFZ_injection 10.1016/j.jpba.2012.10.024 Publication - Liu RP Submitted by Fangyuan Sun Meng-Hua Liu, Xin Tong, Jin-Xu Wang, Wei Zou, Hui Cao, Wei-Wei Su -0394 ACQUITY_UPLC_HSSC18_QTOF_20min PredRet RP Submitted by Fangyuan Sun temperature, column id, column length, column particle size -0395 ST001610 RP Submitted from Fangyuan Sun. Dr. Xiaozhuo Chen -0396 ROASMI_55 10.1016/j.chroma.2013.03.006 Publication - Musenga RP Submitted by Fangyuan Sun Alessandro Musenga, David A. Cowan -0397 ROASMI_68 10.1016/j.phytochem.2014.10.005 Publication - Eugster RP 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 Publication - Baker RP Submitted by Fangyuan Sun David R. Baker, Barbara Kasprzyk-Hordern -0399 ROASMI_52 10.1016/j.chroma.2012.12.030 Publication - Diaz RP Submitted by Fangyuan Sun R. Diaz, M. Ibáñez, J.V. Sancho, F. Hernández -0400 ROASMI_79 10.1038/s41586-021-03707-9 Publication - Han RP Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg -0401 ROASMI_80 10.1038/s41586-021-03707-9 Publication - Han RP Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg -0402 ROASMI_81 10.1038/s41586-021-03707-9 Publication - Han RP Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg -0403 ROASMI_82 10.1038/s41586-021-03707-9 Publication - Han RP Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg -0404 ROASMI_49 10.1016/j.chroma.2015.03.063 Publication - Munro RP Submitted by Fangyuan Sun Kelly Munro, Thomas H. Miller, Claudia P.B. Martins , Anthony M. Edge , David A. Cowan, Leon P. Barron -0405 ROASMI_51 10.1038/s41596-020-0341-5 Publication - Zheng RP Submitted by Fangyuan Sun Fujian Zheng, Xinjie Zhao, Zhongda Zeng, Lichao Wang, Wangjie Lv, Qingqing Wang & Guowang Xu -0406 ROASMI_7 10.1016/j.jpba.2015.06.020 Publication - Jiang RP Submitted by Fangyuan Sun Zhenzuo Jiang, Yuefei Wang, Yan Zhu, Lei Zhang, Xin Chai, Miaomiao Jiang, Lihua Shan -0407 ROASMI_33 10.1021/acs.jafc.0c00879 Publication - Arapitsas RP Submitted by Fangyuan Sun Panagiotis Arapitsas, Maurizio Ugliano, Matteo Marangon, Paola Piombino, Luca Rolle, Vincenzo Gerbi, Andrea Versari, Fulvio Mattivi -0409 ROASMI_46 10.1016/j.scitotenv.2015.09.145 Publication - Alygizakis RP Submitted by Fangyuan Sun column.temperature Nikiforos A. Alygizakis, Pablo Gago-Ferrero, Viola L. Borova, Alexandra Pavlidou, Ioannis Hatzianestis, Nikolaos S. Thomaidis -0410 ROASMI_30 10.1007/s00216-015-8540-6 Publication - Gago-Ferrero RP Submitted by Fangyuan Sun column temperature Gago-Ferrero, P., Borova, V., Dasenaki, M.E. et al -0411 ROASMI_18 10.1016/j.foodchem.2018.11.056 Publication - Jia RP Submitted by Fangyuan Sun Wei Jia, Lin Shi, Feng Zhang, Cheng Fan, James Chang, Xiaogang Chu -0412 ROASMI_61 10.1016/j.foodchem.2015.11.070 Publication - Martínez-Domínguez RP Submitted by Fangyuan Sun Gerardo Martínez-Domínguez, Roberto Romero-González, Antonia Garrido Frenich -0413 ROASMI_6 10.1016/j.jpba.2019.06.042 Publication - Peron RP Submitted by Fangyuan Sun column temperature Gregorio Peron, Jan Hošek, Sangeeta Rajbhandary, Deepak Raj Pant, Stefano Dall’Acqua -0414 ROASMI_67 10.1016/j.chroma.2014.05.003 Publication - Robles-Molina RP Submitted by Fangyuan Sun column temperature José Robles-Molina, Felipe J. Lara-Ortega, Bienvenida Gilbert-López, Juan F. García-Reyes, Antonio Molina-Díaz -0415 ROASMI_83 10.1016/j.chroma.2015.11.014 Publication - Nürenberg RP Submitted by Fangyuan Sun Gudrun Nürenberg, Manoj Schulz, Uwe Kunkel, Thomas A. Ternes -0416 ROASMI_37 10.1038/s41592-019-0358-2 Publication - Tsugawa RP Submitted by Fangyuan Sun Tsugawa, H., Nakabayashi, R., Mori, T. et al -0417 ROASMI_45 10.1038/s41592-019-0358-2 Publication - Tsugawa RP Submitted by Fangyuan Sun Tsugawa, H., Nakabayashi, R., Mori, T. et al -0418 ROASMI_41 10.1016/j.aca.2019.02.001 Publication - Huang RP Submitted by Fangyuan Sun Yezhen Huang, Yu Jiao, Yiqiao Gao, et al -0419 ROASMI_59 10.1038/s41597-019-0305-1 Publication - Olivier-Jimenez RP Submitted by Fangyuan Sun column temperature Olivier-Jimenez, D., Chollet-Krugler, M., Rondeau, D. et al. -0420 ROASMI_60 10.1038/s41597-019-0028-3 Publication - Fox Ramos RP Submitted by Fangyuan Sun Fox Ramos, A.E., Le Pogam, P., Fox Alcover, C. et al -0421 ROASMI_54 10.1016/j.aca.2011.01.006 Publication - Moulard RP Submitted by Fangyuan Sun Yves Moulard, Ludovic Bailly-Chouriberry, Sophie Boyer, Patrice Garcia, Marie-Agnès Popot, Yves Bonnaire -0422 ROASMI_2 10.1016/j.foodchem.2018.09.045 Publication - Vasić RP Submitted by Fangyuan Sun column temperature Vesna Vasić, Uroš Gašić, Dalibor Stanković, Dražen Lušić, Darija Vukić-Lušić, Dušanka Milojković-Opsenica, Živoslav Tešić, Jelena Trifković -0423 ROASMI_11 10.1016/j.jhazmat.2020.123706 Publication - Choi RP Submitted by Fangyuan Sun column id, temperature, length, particle size Younghun Choi, Ji-Ho Lee, Kyunghyun Kim, Hyunsaing Mun, Naree Park, Junho Jeon -0424 ROASMI_28 10.1016/j.chroma.2012.03.059 Publication - Ferrer RP Submitted by Fangyuan Sun Imma Ferrer, E. Michael Thurman -0425 ROASMI_70 10.1016/j.jhazmat.2019.121713 Publication - Tang RP Submitted by Fangyuan Sun Mengling Tang, Yanhui Ao, Peifang Wang, Chao Wang -0426 ROASMI_23 10.1039/c6ra10883k Publication - Yao RP Submitted by Fangyuan Sun Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo -0427 ROASMI_50 10.1007/s11356-017-9929-x Publication - Chau RP Submitted by Fangyuan Sun Chau, H.T.C., Kadokami, K., Ifuku, T. et al. -0428 ROASMI_62 10.3390/metabo9050085 Publication - Codesido RP Submitted by Fangyuan Sun flowrate Codesido, S., Randazzo, G.M., Lehmann, F., González-Ruiz, V., García, A., Xenarios, I., Liechti, R., Bridge, A., Boccard, J., Rudaz, S -0429 ROASMI_84 10.1021/acs.analchem.9b05765 Publication - Bonini RP Submitted by Fangyuan Sun Paolo Bonini, Tobias Kind, Hiroshi Tsugawa, Dinesh Kumar Barupal, Oliver Fiehn -0430 ROASMI_5 10.1016/j.foodchem.2012.08.062 Publication - De Paepe RP Submitted by Fangyuan Sun D. De Paepe, K. Servaes, B. Noten, L. Diels, M. De Loose, B. Van Droogenbroeck, S. Voorspoels -0431 ROASMI_08 10.1021/acs.analchem.9b05135 Publication - Guo RP Jian Guo, Tao Huan -0432 ROASMI_65 10.1016/j.jchromb.2017.07.016 Publication - Bruderer RP Tobias Bruderer, Emmanuel Varesio, Gérard Hopfgartner -0433 ROASMI_66 10.1016/j.jchromb.2017.07.016 Publication - Bruderer RP mobile phase A was 5 mM ammonium formate in water with an adjusted pH of 3.0 by the addition of formic acid., Submitted by Fangyuan Sun Tobias Bruderer, Emmanuel Varesio, Gérard Hopfgartner -0434 ROASMI_71 10.1016/j.jchromb.2017.07.016 Publication - Bruderer RP mobile phase A was 5 mM ammonium formate in water with an adjusted pH of 3.0 by the addition of formic acid, Submitted by Fangyuan Sun Tobias Bruderer, Emmanuel Varesio, Gérard Hopfgartner -0435 ROASMI_77 10.1016/j.jchromb.2017.07.016 Publication - Bruderer RP Mobile A was 5 mM ammonium acetate in water with an adjusted pH of 8.0 by the addition of ammonium hydroxide, Submitted by Fangyuan Sun Tobias Bruderer, Emmanuel Varesio, Gérard Hopfgartner -0436 ROASMI_85 10.1016/j.jhazmat.2019.121712 Publication - Gago-Ferrero RP flow rate:0.2-0.48, Submitted by Fangyuan Sun Pablo Gago-Ferrero, Anna A. Bletsou, Dimitrios E. Damalas, Reza Aalizadeh, Nikiforos A.Alygizakis, Heinz P.Singer, Juliane Hollender, Nikolaos S. Thomaidis -0437 ROASMI_86 10.1021/acs.jcim.7b00496 Publication - Hall RP L. Mark Hall, Dennis W. Hill, Kelly Bugden, Shannon Cawley, Lowell H. Hall, Ming-Hui Chen, David F. Grant +id name url pmid source method.type comment missing information authors mail model.flags +0001 FEM_short https://doi.org/10.1007/s11306-014-0638-x PredRet RP guard column P. Arapitsas, G. Speri, A. Angeli, D. Perenzoni, Fulvio Mattivi +0002 FEM_long https://doi.org/10.1007/s11306-011-0298-z PredRet RP G. Theodoridis, H. Gika, P. Franceschi, L. Caputi, P. Arapitsas, M. Scholz, D. Masuero, R. Wehrens, U. Vrhovsek, F. Mattivi +0003 IPB_Halle https://doi.org/10.1007/s00216-013-6954-6; 10.1016/j.phytochem.2014.10.003 23615935 PredRet RP temperature, flow rate J. Stanstrup, M. Gerlich, L. O. Dragsted, S. Neumann; N. Strehmel, C. Böttcher, S. Schmidt, D. Scheel +0004 MTBLS20 https://doi.org/10.1021/ac300829f 22770225 PredRet RP different chromatographic conditions of HPLC and UHPLC but only one RT temperature A. Roux, Y. Xu, J.-F. Heilier, M.-F. Olivier, E. Ezan, J.-C. Tabe, C. Junot +0005 MTBLS38 https://doi.org/10.1002/minf.201400016 PredRet RP different flow rates during gradient (0,25 and 0,4 ml/min) Beisken et al. +0006 MTBLS39 https://doi.org/10.1186/gb-2013-14-6-r54 PredRet RP guard column temperature Dal Santo et al. +0007 MTBLS87 https://doi.org/10.1039/C4MB00346B PredRet HILIC temperature R. Chaleckis, M. Ebe, T. Pluskal, I. Murakami, H. Kondoh, M. Yanagida +0008 MTBLS4 https://doi.org/10.1002/rcm.4015 19347970 PredRet RP A. Koulman, G. Woffendin, V. K. Narayana, H. Welchman, C. Crone, D. A. Volmer +0009 RIKEN https://doi.org/10.1093/pcp/pcn183 19054808 PredRet RP column length, ID and particle size Y. Sawada, K. Akiyama, A. Sakata, A. Kuwahara, H. Otsuki, T. Sakurai, K. Saito, M. Y. Hirai +0010 FEM_lipids https://doi.org/10.1016/j.talanta.2015.03.003 PredRet RP A. Della Corts, G. Chitarrini, I. Di Gangim D. Masuero, E. Soini, F. Mattivi, U. Vrhovsek +0011 FEM_orbitrap_plasma https://doi.org/10.1016/j.talanta.2015.03.003 PredRet RP column length, ID and particle size; temperature, gradient and flow rate A. Della Corts, G. Chitarrini, I. Di Gangim D. Masuero, E. Soini, F. Mattivi, U. Vrhovsek +0012 FEM_orbitrap_urine https://doi.org/10.1016/j.talanta.2015.03.003 PredRet RP column length, ID and particle size; temperature, gradient and flow rate A. Della Corts, G. Chitarrini, I. Di Gangim D. Masuero, E. Soini, F. Mattivi, U. Vrhovsek +0013 MTBLS17 https://doi.org/10.1016/j.aca.2012.07.013 PredRet RP column name not specific temperature Ressom et al. +0014 MTBLS19 https://doi.org/10.1021/pr300673x PredRet RP column name not specific temperature Xiao et al. +0015 MTBLS36 https://doi.org/10.1038/sdata.2014.29 PredRet RP different flow rates during gradient (0,25 and 0,4 ml/min) Beisken et al. +0016 MTBLS52 metaboloLights PredRet RP +0017 UFZ_Phenomenex www.massbank.eu PredRet RP temperature, gradient and flow rate +0018 UniToyama_Atlantis www.massbank.eu PredRet RP temperature, gradient and flow rate +0019 Eawag_XBridgeC18 https://doi.org/10.1021/es4044374, 10.1002/jms.3131 24417318 PredRet RP E. L. Schymanski, H. P. Singer, P. Longrée, M. Loos, M. Ruff, M. A. Stravs, C. R. Vidal, J. Hollender; M. A. Stravs, E. L. Schymanski, H. P. Singer, J. Hollender +0020 Cao_HILIC https://doi.org/10.1007/s11306-014-0727-x PredRet HILIC unknown amount of solvent flow rate M. Cao, K. Fraser, J. Huege, T. Featonby, S. Rasmussen, C. Jones +0021 MPI_Symmetry https://doi.org/10.1021/ac101825k 21182243 PredRet RP incorrect particle size temperature, flow rate F. Rasche, A. Svatoš, R. K. Maddula, C. Böttcher, S. Böcker +0022 1290SQ PredRet RP temperature, gradient and flow rate +0023 PFR-TK72 PredRet RP +0024 Waters ACQUITY UPLC with synapt G1 PredRet RP column length, ID and particle size; temperature, gradient and flow rate +0025 OBSF PredRet RP temperature +0026 re PredRet Other column length and ID; temperature, gradient and flow rate +0027 KI_GIAR_zic_HILIC_ph2_7 https://doi.org/10.1021/acs.analchem.7b00925 PredRet HILIC S. Naz, H. Gallart-Ayala, S. N. Reinke, C. Mathon, R. Blankley, R. Chaleckis, C. E. Wheelock +0028 CS6 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0029 CS3 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0030 CS11 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0031 CS12 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0032 CS13 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0033 CS15 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0034 CS16 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0036 CS8 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0037 CS9 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet Other Low et al. +0038 CS10 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0039 CS21 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0040 CS7 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0041 CS23 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP incorrect particle size flow rate Low et al. +0042 CS24 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0043 C18_SOP3 PredRet RP column length, ID and particle size; temperature, gradient and flow rate +0044 HILIC_BDD_2 PredRet HILIC column length, ID and particle size +0045 Bade_Publi https://doi.org/10.1016/j.scitotenv.2015.08.078 PredRet RP temperature R. Bade, L. Bijlsma, T. H. Miller, L. P. Barron, J. V. Sancho, F. Hernández +0046 Waters_Chiu_T3_pos PredRet RP column length, ID and particle size; temperature +0047 Acquity HSST3-RP-60mn PredRet RP column length, ID and particle size; temperature +0048 BDD_C18 PredRet RP column length and ID +0049 CS2 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0050 CS1 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0051 CS17 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0052 CS14 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0053 CS20 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet Other Low et al. +0054 LIFE_old https://doi.org/10.1016/j.aca.2011.12.065 PredRet RP temperature and flow rate T. Barri, J. Holmer-Jensen, K. Hermansen, L. O. Dragsted +0055 LIFE_new https://doi.org/10.1016/j.aca.2011.12.065 PredRet RP temperature and flow rate T. Barri, J. Holmer-Jensen, K. Hermansen, L. O. Dragsted +0056 CS4 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0057 CS5 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0058 CS18 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP column name not specific Low et al. +0059 CS19 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP column name not specific Low et al. +0060 CS22 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0061 cuw PredRet RP unknown amount of solvent temperature, gradient and flow rate +0062 JP_RP PredRet RP temperature, gradient and flow rate +0063 RPMMFDA PredRet RP column length, ID and particle size; temperature, gradient and flow rate +0064 RPFDAMM PredRet RP column length, ID and particle size; temperature, gradient and flow rate +0065 RP1 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0066 RP2 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0067 RP3 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0068 RP4 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0069 RP5 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth Other temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0070 RP6 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0071 RP7 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0072 RP8 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0073 RP9 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0074 RP10 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0075 RP11 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0076 RP12 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0077 RP13 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0078 RP14 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0079 RP15 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0080 RP16 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0081 RP17 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0082 RP18 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0083 RP19 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0084 RP20 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0085 RP21 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0086 RP22 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0087 RP23 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0088 RP24 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0089 RP25 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0090 RP26 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0091 RP27 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0092 RP28 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0093 RP29 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0094 RP30 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0095 RP31 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0096 RP32 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0097 RP33 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0098 RP34 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0099 RP35 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0100 RP36 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0101 RP37 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0102 RP38 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0103 HILIC1 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0104 HILIC2 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0105 HILIC3 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0106 HILIC4 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0107 HILIC5 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0108 HILIC6 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0109 HILIC7 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0110 HILIC8 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0111 HILIC9 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0112 HILIC10 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0113 HILIC11 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0114 HILIC12 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0115 HILIC13 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0116 HILIC14 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0117 HILIC15 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0118 HILIC16 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0119 HILIC17 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0120 HILIC18 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0121 HILIC19 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0122 RP1 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0123 RP2 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0124 RP3 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0125 RP4 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0126 RP5 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth Other temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0127 RP6 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0128 RP7 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0129 RP8 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0130 RP9 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0131 RP10 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0132 RP11 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0133 RP12 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0134 RP13 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0135 RP14 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0136 RP15 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0137 RP16 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0138 RP17 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0139 RP18 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0140 RP19 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0141 RP20 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0142 RP21 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0143 RP22 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0144 RP23 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0145 RP24 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0146 RP25 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0147 RP26 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0148 RP27 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0149 RP28 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0150 RP29 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0151 RP30 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0152 RP31 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0153 RP32 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0154 RP33 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0155 RP34 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0156 RP35 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0157 RP36 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0158 RP37 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0159 RP38 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0160 HILIC1 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0161 HILIC2 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0162 HILIC3 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0163 HILIC4 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC removed 238 entries with no retention times temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0164 HILIC5 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0165 HILIC6 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0166 HILIC7 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0167 HILIC8 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0168 HILIC9 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC removed 255 entries with no retention times temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0169 HILIC10 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0170 HILIC11 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC removed 240 entries with no retention times temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0171 HILIC12 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0172 HILIC13 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0173 HILIC14 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0174 HILIC15 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0175 HILIC16 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0176 HILIC17 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0177 HILIC18 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0178 HILIC19 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0179 RP Geneva DB maXisQTOF pos https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0180 RP Geneva DB maXisQTOF neg https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0181 RP VION QTOF pos https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP sometimes two RTs; removed 12 entries with no retention times J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0182 RP VION QTOF new https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP sometimes two RTs; removed 3 entries with no retention times J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0183 aHILIC Geneva DB maXisQTOF pos https://doi.org/10.1016/j.chroma.2019.01.023 30685186 Publication - Pezzatti HILIC J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0184 aHILIC Geneva DB maXisQTOF neg https://doi.org/10.1016/j.chroma.2019.01.023 30685186 Publication - Pezzatti HILIC J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0185 zHILIC Geneva DB VION QTOF neg https://doi.org/10.1016/j.chroma.2019.01.023 30685186 Publication - Pezzatti HILIC J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0186 SMRT_METLIN https://doi.org/10.1038/s41467-019-13680-7 31862874 Publication - Domingo-Almenara RP temperature Xavier Domingo-Almenara, Carlos Guijas, Elizabeth Billings, J. Rafael Montenegro-Burke, Winnie Uritboonthai, Aries E. Aisporna, Emily Chen, H. Paul Benton, Gary Siuzdak +0187 Standard_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0188 Standard_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0189 flow0.2_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0190 flow0.2_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0191 flow0.25_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0192 flow0.25_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0193 flow0.35_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0194 flow0.35_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0195 flow0.4_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0196 flow0.4_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0197 temp37.5_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0198 temp37.5_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0199 temp39_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0200 temp39_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0201 temp41_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0202 temp41_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0203 temp42.5_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0204 temp42.5_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0205 Orbitrap1 PredRet RP temperature and flow rate +0206 RP_PSB_HF PredRet RP gradient, temperatur, flow rate +0207 hypergold_pea PredRet RP gradient, temperatur, flow rate +0208 IJM_TEST PredRet HILIC column length, ID, particle size, gradient, temperature, flow rate +0209 SMRT PredRet RP column length, ID, particle size, gradient, temperature, flow rate +0210 ABC PredRet RP column name not specific temperature, gradient, flow rate +0211 SNU-Test PredRet RP gradient: missing times temperature +0212 SNU_RP_70 PredRet RP column length, ID, particle size, gradient, temperature, flow rate +0213 SNU_RP_108 PredRet RP column length, ID, particle size, gradient, temperature, flow rate +0214 SNU_RP_10 PredRet RP column length, ID, particle size, gradient, temperature, flow rate +0215 SNU_RP_20 PredRet RP column length, ID, particle size, gradient, temperature, flow rate +0216 SNU_RP_30 PredRet RP column length, ID, particle size, gradient, temperature, flow rate +0217 SNU_RP_50 PredRet RP column length, ID, particle size, gradient, temperature, flow rate +0218 #HILIC_tip PredRet all +0219 SNU_RIKEN_POS PredRet RP column length, ID, particle size, gradient, temperature, flow rate +0220 cecum_JS PredRet RP gradient: missing times temperature +0221 SNU_RP_indole_annotation PredRet RP column length, ID, particle size, gradient, temperature, flow rate +0223 SNU_RP_indole_order PredRet RP column length, ID, particle size, gradient, temperature, flow rate +0224 JKD_Probiotics PredRet RP column length, ID, particle size, gradient, temperature, flow rate +0225 AjsTestF PredRet HILIC temperature, flow rate +0226 SNU_organoid PredRet RP column length, ID, temperature, gradient, flow rate +0227 Meister zic-pHILIC ph9.3 PredRet HILIC gradient: missing times - +0228 AnnieTestFiehn PredRet HILIC temperature, flow rate +0229 Dafachronic acids BGC RP E.-M. Harrieder, M. Witting +0230 AjsUoB PredRet column length, ID, particle size, gradient, temperature, flow rate +0231 HPOS_ROI_V_3_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics HILIC +0232 LNEG_ROI_V_5_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP +0233 LPOS_ROI_V_5_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP +0234 RNEG_ROI_V_3_1_0 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP +0235 RPOS_ROI_V_3_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP +0236 MSMS_pos_30_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting +0237 MSMS_neg_30_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting +0238 MSMS_pos_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting +0239 MSMS_neg_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting +0240 MSMS_pos_50_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting +0241 MSMS_neg_50_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting +0242 CCS_pos_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting +0243 CCS_neg_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting +0244 MSMS_pos_30_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0245 MSMS_neg_30_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0246 MSMS_pos_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0247 MSMS_neg_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0248 MSMS_pos_50_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0249 MSMS_neg_50_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0250 CCS_pos_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0251 CCS_neg_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0252 MSMS_pos_30_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0253 MSMS_neg_30_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0254 MSMS_pos_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0255 MSMS_neg_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0256 MSMS_pos_50_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0257 MSMS_neg_50_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0258 CCS_pos_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0259 CCS_neg_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0260 Synergi_Pos https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber +0261 Synergi_Neg https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber +0262 SPECIMEN_Pos https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber +0263 SPECIMEN_Neg https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber +0264 AR Dataset - Rutz RP Adriano Rutz +0265 MZ Dataset - Zdouc RP Mitja Zdouc +0266 Kruve Lab_1 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0267 Kruve Lab_2 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0268 Kruve Lab_3 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0269 Kruve Lab_4 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0270 Kruve Lab_5 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0271 Kruve Lab_6 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0272 Kruve Lab_7 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0273 Kruve Lab_8 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0274 Kruve Lab_9 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0275 Kruve Lab_10 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0276 Kruve Lab_11 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0277 Kruve Lab_12 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0278 Kruve Lab_13 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0279 Kruve Lab_14 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0280 Kruve Lab_15 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0281 Kruve Lab_16 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0282 Kruve Lab_17 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi HILIC A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0283 Kruve Lab_18 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi HILIC A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0284 Kruve Lab_19 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0285 Kruve Lab_20 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0286 Kruve Lab_21 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0287 Kruve Lab_22 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0288 Kruve Lab_23 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0289 Kruve Lab_24 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0290 Kruve Lab_25 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0291 Kruve Lab_26 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0292 Kruve Lab_27 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0293 Kruve Lab_28 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0294 Kruve Lab_29 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0295 Kruve Lab_30 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0296 reserved for Kruve Lab +0297 reserved for Kruve Lab +0298 reserved for Kruve Lab +0299 reserved for Kruve Lab +0300 reserved for Kruve Lab +0301 reserved for Kruve Lab +0302 reserved for Kruve Lab +0303 reserved for Kruve Lab +0304 reserved for Kruve Lab +0305 reserved for Kruve Lab +0306 reserved for Kruve Lab +0307 reserved for Kruve Lab +0308 reserved for Kruve Lab +0309 reserved for Kruve Lab +0310 MSMS_pos_30_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0311 MSMS_neg_30_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0312 MSMS_pos_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0313 MSMS_neg_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0314 MSMS_pos_50_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0315 MSMS_neg_50_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0316 CCS_pos_40_ACN_Raptor Biphenyl Dataset - BGC RP removed 1 entries with no retention times E.-M. Harrieder, M. Witting +0317 CCS_neg_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0318 MSMS_pos_30_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0319 MSMS_neg_30_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0320 MSMS_pos_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0321 MSMS_neg_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0322 MSMS_pos_50_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0323 MSMS_neg_50_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0324 CCS_pos_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0325 CCS_neg_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0326 MSMS_pos_30_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0327 MSMS_neg_30_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0328 MSMS_pos_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0329 MSMS_neg_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0330 MSMS_pos_50_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0331 MSMS_neg_50_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0332 CCS_pos_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0333 CCS_neg_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0334 MSMS_pos_30_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0335 MSMS_neg_30_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0336 MSMS_pos_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0337 MSMS_neg_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0338 MSMS_pos_50_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0339 MSMS_neg_50_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0340 CCS_pos_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0341 CCS_neg_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0342 MSMS_pos_30_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0343 MSMS_neg_30_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0344 MSMS_pos_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0345 MSMS_neg_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0346 MSMS_pos_50_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0347 MSMS_neg_50_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0348 CCS_pos_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0349 CCS_neg_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0350 MSMS_pos_30_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0351 MSMS_neg_30_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0352 MSMS_pos_40_MeOH_HSS C18 Dataset - BGC RP removed 44 entries with no retention times E.-M. Harrieder, M. Witting +0353 MSMS_neg_40_MeOH_HSS C18 Dataset - BGC RP removed 15 entries with no retention times E.-M. Harrieder, M. Witting +0354 MSMS_pos_50_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0355 MSMS_neg_50_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0356 CCS_pos_40_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0357 CCS_neg_40_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0358 EM_1 Dataset - Monge RP E. Monge +0359 EM_2 Dataset - Monge RP E. Monge +0360 EM_3 Dataset - Monge RP E. Monge +0361 EM_4 Dataset - Monge RP E. Monge +0362 EM_5 Dataset - Monge RP E. Monge +0363 JB_MM03 Dataset - Buescher HILIC J. Büscher +0364 JB_MM05 Dataset - Buescher HILIC J. Büscher +0365 JB_MM07 Dataset - Buescher HILIC J. Büscher +0366 JB_MM09 Dataset - Buescher HILIC J. Büscher +0367 JB_MM11 Dataset - Buescher HILIC J. Büscher +0368 JB_MM13 Dataset - Buescher HILIC J. Büscher +0369 JB_MM15 Dataset - Buescher HILIC J. Büscher +0370 JB_MM18 Dataset - Buescher HILIC J. Büscher +0371 JB_MM20 Dataset - Buescher HILIC J. Büscher +0372 JB_1 Dataset - Buescher HILIC J. Büscher +0373 JB_2 Dataset - Buescher HILIC J. Büscher +0374 JB_3 Dataset - Buescher HILIC J. Büscher +0375 JB_4 Dataset - Buescher HILIC J. Büscher +0376 JB_5 Dataset - Buescher HILIC J. Büscher +0377 JB_6 Dataset - Buescher HILIC J. Büscher +0378 JB_7 Dataset - Buescher HILIC J. Büscher +0379 JB_8 Dataset - Buescher HILIC J. Büscher +0380 JB_9 Dataset - Buescher HILIC J. Büscher +0381 JB_10 Dataset - Buescher HILIC J. Büscher +0382 AA_LC1 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis +0383 AA_LC2 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis +0384 AA_LC3 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis +0385 AA_LC4 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis +0386 AA_LC5 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis +0387 AA_LC6 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis +0388 AA_LC7 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis +0389 AA_LC8 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis +0390 Brungs_NIH MZmine RP C. Brungs, R. Schmid, T. Pluskal +0391 Brungs_MCE MZmine RP C. Brungs, R. Schmid, T. Pluskal +0392 UIUC_Carver Dataset - La Frano RP M. R. La Frano +0393 SQFZ_injection 10.1016/j.jpba.2012.10.024 Publication - Liu RP Submitted by Fangyuan Sun Meng-Hua Liu, Xin Tong, Jin-Xu Wang, Wei Zou, Hui Cao, Wei-Wei Su +0394 ACQUITY_UPLC_HSSC18_QTOF_20min PredRet RP Submitted by Fangyuan Sun temperature, column id, column length, column particle size +0395 ST001610 RP Submitted from Fangyuan Sun. Dr. Xiaozhuo Chen +0396 ROASMI_55 10.1016/j.chroma.2013.03.006 Publication - Musenga RP Submitted by Fangyuan Sun Alessandro Musenga, David A. Cowan +0397 ROASMI_68 10.1016/j.phytochem.2014.10.005 Publication - Eugster RP 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 Publication - Baker RP Submitted by Fangyuan Sun David R. Baker, Barbara Kasprzyk-Hordern +0399 ROASMI_52 10.1016/j.chroma.2012.12.030 Publication - Diaz RP Submitted by Fangyuan Sun R. Diaz, M. Ibáñez, J.V. Sancho, F. Hernández +0400 ROASMI_79 10.1038/s41586-021-03707-9 Publication - Han RP Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg +0401 ROASMI_80 10.1038/s41586-021-03707-9 Publication - Han RP Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg +0402 ROASMI_81 10.1038/s41586-021-03707-9 Publication - Han RP Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg +0403 ROASMI_82 10.1038/s41586-021-03707-9 Publication - Han RP Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg +0404 ROASMI_49 10.1016/j.chroma.2015.03.063 Publication - Munro RP Submitted by Fangyuan Sun Kelly Munro, Thomas H. Miller, Claudia P.B. Martins , Anthony M. Edge , David A. Cowan, Leon P. Barron +0405 ROASMI_51 10.1038/s41596-020-0341-5 Publication - Zheng RP Submitted by Fangyuan Sun Fujian Zheng, Xinjie Zhao, Zhongda Zeng, Lichao Wang, Wangjie Lv, Qingqing Wang & Guowang Xu +0406 ROASMI_7 10.1016/j.jpba.2015.06.020 Publication - Jiang RP Submitted by Fangyuan Sun Zhenzuo Jiang, Yuefei Wang, Yan Zhu, Lei Zhang, Xin Chai, Miaomiao Jiang, Lihua Shan +0407 ROASMI_33 10.1021/acs.jafc.0c00879 Publication - Arapitsas RP Submitted by Fangyuan Sun Panagiotis Arapitsas, Maurizio Ugliano, Matteo Marangon, Paola Piombino, Luca Rolle, Vincenzo Gerbi, Andrea Versari, Fulvio Mattivi +0409 ROASMI_46 10.1016/j.scitotenv.2015.09.145 Publication - Alygizakis RP Submitted by Fangyuan Sun column.temperature Nikiforos A. Alygizakis, Pablo Gago-Ferrero, Viola L. Borova, Alexandra Pavlidou, Ioannis Hatzianestis, Nikolaos S. Thomaidis +0410 ROASMI_30 10.1007/s00216-015-8540-6 Publication - Gago-Ferrero RP Submitted by Fangyuan Sun column temperature Gago-Ferrero, P., Borova, V., Dasenaki, M.E. et al +0411 ROASMI_18 10.1016/j.foodchem.2018.11.056 Publication - Jia RP Submitted by Fangyuan Sun Wei Jia, Lin Shi, Feng Zhang, Cheng Fan, James Chang, Xiaogang Chu +0412 ROASMI_61 10.1016/j.foodchem.2015.11.070 Publication - Martínez-Domínguez RP Submitted by Fangyuan Sun Gerardo Martínez-Domínguez, Roberto Romero-González, Antonia Garrido Frenich +0413 ROASMI_6 10.1016/j.jpba.2019.06.042 Publication - Peron RP Submitted by Fangyuan Sun column temperature Gregorio Peron, Jan Hošek, Sangeeta Rajbhandary, Deepak Raj Pant, Stefano Dall’Acqua +0414 ROASMI_67 10.1016/j.chroma.2014.05.003 Publication - Robles-Molina RP Submitted by Fangyuan Sun column temperature José Robles-Molina, Felipe J. Lara-Ortega, Bienvenida Gilbert-López, Juan F. García-Reyes, Antonio Molina-Díaz +0415 ROASMI_83 10.1016/j.chroma.2015.11.014 Publication - Nürenberg RP Submitted by Fangyuan Sun Gudrun Nürenberg, Manoj Schulz, Uwe Kunkel, Thomas A. Ternes +0416 ROASMI_37 10.1038/s41592-019-0358-2 Publication - Tsugawa RP Submitted by Fangyuan Sun Tsugawa, H., Nakabayashi, R., Mori, T. et al +0417 ROASMI_45 10.1038/s41592-019-0358-2 Publication - Tsugawa RP Submitted by Fangyuan Sun Tsugawa, H., Nakabayashi, R., Mori, T. et al +0418 ROASMI_41 10.1016/j.aca.2019.02.001 Publication - Huang RP Submitted by Fangyuan Sun Yezhen Huang, Yu Jiao, Yiqiao Gao, et al +0419 ROASMI_59 10.1038/s41597-019-0305-1 Publication - Olivier-Jimenez RP Submitted by Fangyuan Sun column temperature Olivier-Jimenez, D., Chollet-Krugler, M., Rondeau, D. et al. +0420 ROASMI_60 10.1038/s41597-019-0028-3 Publication - Fox Ramos RP Submitted by Fangyuan Sun Fox Ramos, A.E., Le Pogam, P., Fox Alcover, C. et al +0421 ROASMI_54 10.1016/j.aca.2011.01.006 Publication - Moulard RP Submitted by Fangyuan Sun Yves Moulard, Ludovic Bailly-Chouriberry, Sophie Boyer, Patrice Garcia, Marie-Agnès Popot, Yves Bonnaire +0422 ROASMI_2 10.1016/j.foodchem.2018.09.045 Publication - Vasić RP Submitted by Fangyuan Sun column temperature Vesna Vasić, Uroš Gašić, Dalibor Stanković, Dražen Lušić, Darija Vukić-Lušić, Dušanka Milojković-Opsenica, Živoslav Tešić, Jelena Trifković +0423 ROASMI_11 10.1016/j.jhazmat.2020.123706 Publication - Choi RP Submitted by Fangyuan Sun column id, temperature, length, particle size Younghun Choi, Ji-Ho Lee, Kyunghyun Kim, Hyunsaing Mun, Naree Park, Junho Jeon +0424 ROASMI_28 10.1016/j.chroma.2012.03.059 Publication - Ferrer RP Submitted by Fangyuan Sun Imma Ferrer, E. Michael Thurman +0425 ROASMI_70 10.1016/j.jhazmat.2019.121713 Publication - Tang RP Submitted by Fangyuan Sun Mengling Tang, Yanhui Ao, Peifang Wang, Chao Wang +0426 ROASMI_23 10.1039/c6ra10883k Publication - Yao RP Submitted by Fangyuan Sun Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo +0427 ROASMI_50 10.1007/s11356-017-9929-x Publication - Chau RP Submitted by Fangyuan Sun Chau, H.T.C., Kadokami, K., Ifuku, T. et al. +0428 ROASMI_62 10.3390/metabo9050085 Publication - Codesido RP Submitted by Fangyuan Sun flowrate Codesido, S., Randazzo, G.M., Lehmann, F., González-Ruiz, V., García, A., Xenarios, I., Liechti, R., Bridge, A., Boccard, J., Rudaz, S +0429 ROASMI_84 10.1021/acs.analchem.9b05765 Publication - Bonini RP Submitted by Fangyuan Sun Paolo Bonini, Tobias Kind, Hiroshi Tsugawa, Dinesh Kumar Barupal, Oliver Fiehn +0430 ROASMI_5 10.1016/j.foodchem.2012.08.062 Publication - De Paepe RP Submitted by Fangyuan Sun D. De Paepe, K. Servaes, B. Noten, L. Diels, M. De Loose, B. Van Droogenbroeck, S. Voorspoels +0431 ROASMI_08 10.1021/acs.analchem.9b05135 Publication - Guo RP Jian Guo, Tao Huan +0432 ROASMI_65 10.1016/j.jchromb.2017.07.016 Publication - Bruderer RP Tobias Bruderer, Emmanuel Varesio, Gérard Hopfgartner +0433 ROASMI_66 10.1016/j.jchromb.2017.07.016 Publication - Bruderer RP mobile phase A was 5 mM ammonium formate in water with an adjusted pH of 3.0 by the addition of formic acid., Submitted by Fangyuan Sun Tobias Bruderer, Emmanuel Varesio, Gérard Hopfgartner +0434 ROASMI_71 10.1016/j.jchromb.2017.07.016 Publication - Bruderer RP mobile phase A was 5 mM ammonium formate in water with an adjusted pH of 3.0 by the addition of formic acid, Submitted by Fangyuan Sun Tobias Bruderer, Emmanuel Varesio, Gérard Hopfgartner +0435 ROASMI_77 10.1016/j.jchromb.2017.07.016 Publication - Bruderer RP Mobile A was 5 mM ammonium acetate in water with an adjusted pH of 8.0 by the addition of ammonium hydroxide, Submitted by Fangyuan Sun Tobias Bruderer, Emmanuel Varesio, Gérard Hopfgartner +0436 ROASMI_85 10.1016/j.jhazmat.2019.121712 Publication - Gago-Ferrero RP flow rate:0.2-0.48, Submitted by Fangyuan Sun Pablo Gago-Ferrero, Anna A. Bletsou, Dimitrios E. Damalas, Reza Aalizadeh, Nikiforos A.Alygizakis, Heinz P.Singer, Juliane Hollender, Nikolaos S. Thomaidis +0437 ROASMI_86 10.1021/acs.jcim.7b00496 Publication - Hall RP L. Mark Hall, Dennis W. Hill, Kelly Bugden, Shannon Cawley, Lowell H. Hall, Ming-Hui Chen, David F. Grant +draft_59657 Ion Pairing C18 HSS T3 RP S. De Craemer, A. Schurmans, B. Ghesquière diff --git a/raw_data/studies.tsv b/raw_data/studies.tsv index b5329ef0e..fd5ea00d1 100644 --- a/raw_data/studies.tsv +++ b/raw_data/studies.tsv @@ -433,3 +433,4 @@ id name url pmid source method.type comment missing information authors mail 0435 ROASMI_77 10.1016/j.jchromb.2017.07.016 Publication - Bruderer RP Mobile A was 5 mM ammonium acetate in water with an adjusted pH of 8.0 by the addition of ammonium hydroxide, Submitted by Fangyuan Sun Tobias Bruderer, Emmanuel Varesio, Gérard Hopfgartner 0436 ROASMI_85 10.1016/j.jhazmat.2019.121712 Publication - Gago-Ferrero RP flow rate:0.2-0.48, Submitted by Fangyuan Sun Pablo Gago-Ferrero, Anna A. Bletsou, Dimitrios E. Damalas, Reza Aalizadeh, Nikiforos A.Alygizakis, Heinz P.Singer, Juliane Hollender, Nikolaos S. Thomaidis 0437 ROASMI_86 10.1021/acs.jcim.7b00496 Publication - Hall RP L. Mark Hall, Dennis W. Hill, Kelly Bugden, Shannon Cawley, Lowell H. Hall, Ming-Hui Chen, David F. Grant +draft_59657 Ion Pairing C18 HSS T3 RP S. De Craemer, A. Schurmans, B. Ghesquière From 835d5b6042951cefeb755b5c77e8f2e278219f3e Mon Sep 17 00:00:00 2001 From: Github Actions Date: Thu, 4 Sep 2025 13:46:28 +0000 Subject: [PATCH 03/10] Preprocessing draft_59657 Tasks: - standardize compounds: true - compute classyfire classes: true - compute descriptors: true - compute fingerprints: true - standardize metadata: true --- ...ft_59657_descriptors_canonical_success.tsv | 2 -- ...aft_59657_descriptors_isomeric_success.tsv | 2 ++ ...7_fingerprints_ecfp6_canonical_success.tsv | 2 -- ...57_fingerprints_ecfp6_isomeric_success.tsv | 2 ++ ...7_fingerprints_maccs_canonical_success.tsv | 2 -- ...57_fingerprints_maccs_isomeric_success.tsv | 2 ++ ...fingerprints_pubchem_canonical_success.tsv | 2 -- ..._fingerprints_pubchem_isomeric_success.tsv | 2 ++ .../draft_59657_report_canonical.pdf | Bin 16608 -> 16583 bytes .../draft_59657_report_isomeric.pdf | Bin 13593 -> 13587 bytes .../draft_59657_rtdata_canonical_failed.tsv | 2 ++ .../draft_59657_rtdata_canonical_success.tsv | 2 -- .../draft_59657_rtdata_isomeric_failed.tsv | 2 -- .../draft_59657_rtdata_isomeric_success.tsv | 2 ++ .../draft_59657_validation_qspr_outliers.tsv | 28 +++++++++--------- processed_data/studies.tsv | 2 +- 16 files changed, 27 insertions(+), 27 deletions(-) diff --git a/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv b/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv index b00693413..02c95cf46 100644 --- a/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv @@ -177,7 +177,6 @@ draft_59657_00176 11.998999999999995 30.974570134313957 -0.3883 draft_59657_00177 11.993656195665478 30.97376235255586 -0.3307541493228172 0.4316326752803945 2.7861081750517003 8.143256506321451 0.5 -4.184 211.11324701436487 0 4 0.9099999999999999 8 8 12 3 23 0 0 -1.9190999999999998 3.682944809999999 42.5152 3 0 0 0 0 0 0 0 0 0 0 0 0.6930577421390034 58 268 13 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3 12 6 2 2401.6431247788473 2983.217395270124 4688.267749332869 5092.57001171877 4363.229449296524 29.323407106622838 30.996275931397694 49.1028369440712 54.328367908530254 49.328367908530254 0.2673017309933117 -0.11682441686135563 -0.011286847474782861 -0.005251622641642844 -2.7434943859823695e-4 2 3 44.68627999999999 71.31771999999995 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv index 887bcb826..733cfda80 100644 --- a/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv @@ -177,7 +177,6 @@ draft_59657_00176 57,108,153,207,266,278,292,347,390,472,508,538,548,559,588,626 draft_59657_00177 20,57,94,144,153,154,223,259,280,341,355,421,480,481,508,553,596,603,626,670,692,697,704,727,780,783,880,915,916,948,954 draft_59657_00178 20,57,58,94,115,172,347,454,508,539,588,626,692,712,719,727,779,872,954,995 draft_59657_00179 20,57,94,107,118,141,153,199,207,244,266,292,320,347,481,508,512,588,626,635,692,727,757,763,894,954 -draft_59657_00180 19,20,24,34,46,54,56,57,65,80,86,89,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,294,298,300,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,642,672,678,690,692,705,719,720,727,728,751,755,763,766,783,789,791,831,835,856,870,887,889,900,914,915,917,919,929,936,948,954,959,960,963,968,974,975,977,994,997 draft_59657_00181 15,20,89,94,106,134,163,201,245,264,474,508,527,554,584,590,626,662,677,727,772,1022 draft_59657_00182 57,81,138,269,347,508,645,872,877,954 draft_59657_00183 20,67,94,107,118,134,141,148,151,153,165,185,207,225,231,250,251,278,319,326,349,350,420,441,481,508,524,552,558,626,632,635,658,679,727,740,748,778,806,821,850,858,903,944,955,968,994 @@ -189,7 +188,6 @@ draft_59657_00188 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,7 draft_59657_00189 19,20,24,34,46,54,56,57,62,65,80,86,89,106,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,283,298,300,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,483,486,492,493,497,508,516,524,525,529,530,532,533,535,548,554,555,556,558,562,566,580,588,595,599,600,603,623,625,626,629,642,662,678,690,692,705,719,720,727,728,751,755,760,763,766,778,781,783,789,791,826,831,870,877,887,889,900,914,915,917,918,919,929,936,948,954,959,960,963,968,974,975,977,994,997,1004 draft_59657_00190 20,94,153,391,480,497,508,530,556,626,727,752,778,803,918,976 draft_59657_00191 20,21,94,153,337,480,508,530,626,727,752 -draft_59657_00192 19,20,21,24,34,46,54,56,57,65,80,86,89,94,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,298,300,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,480,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,562,566,580,588,595,599,600,603,605,623,625,626,629,642,678,690,692,705,719,720,727,728,751,752,755,763,766,783,789,791,831,870,877,887,889,900,914,915,917,919,926,929,936,943,948,954,959,960,963,968,974,975,977,997 draft_59657_00193 45,77,92,139,146,153,236,413,481,508,609,626,913 draft_59657_00194 15,20,21,26,45,58,60,80,89,92,95,99,146,153,159,207,216,222,231,236,237,243,244,270,285,288,314,332,343,360,366,371,382,388,401,453,470,479,480,492,494,497,499,508,516,530,586,605,609,618,621,626,633,655,670,688,690,691,726,727,746,758,762,772,795,802,806,808,818,836,933,936,948,961,964,970,983 draft_59657_00195 15,20,26,44,45,60,80,89,92,99,146,153,159,161,207,222,229,231,236,243,244,270,285,314,343,360,366,371,379,401,414,417,453,479,489,492,499,508,516,530,566,605,609,613,618,621,623,626,655,659,670,674,686,690,726,727,758,762,769,772,793,795,802,806,808,818,851,873,883,936,948,949,952,964,970,971,983,1009,1022 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_isomeric_success.tsv index 53b48c9db..1299a74e7 100644 --- a/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_isomeric_success.tsv +++ b/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_isomeric_success.tsv @@ -8,6 +8,7 @@ draft_59657_00012 11,20,57,94,100,107,153,207,266,274,289,292,347,390,508,588,59 draft_59657_00013 12,15,20,47,56,64,89,94,97,107,111,134,153,169,202,203,207,223,226,231,245,249,261,264,278,289,297,325,337,362,367,374,391,405,450,474,480,481,496,506,508,516,524,528,530,550,559,582,586,588,598,615,626,635,643,654,655,662,727,736,739,752,767,776,778,789,803,810,821,843,860,874,887,889,890,893,896,897,910,942,945,950,968,1005 draft_59657_00014 11,20,37,55,57,65,87,94,107,153,207,266,274,292,347,390,508,533,538,588,626,646,692,701,727,757,758,763,941,954,978,1015 draft_59657_00015 15,64,74,124,134,141,163,207,226,239,245,264,279,299,337,390,405,435,481,506,508,514,541,582,605,615,616,626,631,649,651,662,774,778,802,860,884,887,889,910,948,1000,1015,1018,1020 +draft_59657_00017 19,20,24,34,56,57,65,80,86,89,108,134,139,144,153,155,159,167,172,173,204,207,212,239,257,269,270,275,285,287,298,300,313,317,319,335,347,349,358,360,363,364,366,369,384,387,390,401,405,415,422,423,427,436,442,461,466,467,475,481,486,492,499,502,508,511,516,524,525,530,535,548,554,555,558,566,580,588,599,603,625,626,629,642,653,660,678,688,690,692,719,727,728,749,751,755,761,762,763,783,831,860,887,888,889,891,900,912,914,915,917,925,929,936,948,954,960,963,968,974,975,977,980,990 draft_59657_00018 19,20,24,34,56,57,65,80,86,89,134,139,144,153,155,159,167,172,173,204,207,212,269,270,275,287,298,300,313,319,332,335,347,349,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,481,486,492,499,502,508,516,524,525,530,535,548,554,555,558,566,569,580,588,599,603,625,626,629,653,660,678,688,690,692,719,727,728,749,751,755,761,762,763,783,831,839,860,887,888,889,891,900,912,914,915,917,925,929,936,943,947,948,954,960,963,968,974,975,977,980,990 draft_59657_00021 19,34,56,57,65,89,134,139,153,155,159,170,172,173,177,197,207,212,257,269,278,292,300,319,347,351,364,387,390,401,405,422,436,442,461,475,476,481,486,492,508,524,525,532,538,555,558,560,566,580,603,622,623,625,626,629,653,655,678,684,690,692,701,719,728,755,758,763,783,820,850,860,874,887,900,935,936,954,960,968,974,975,980,990,997 draft_59657_00022 19,56,57,65,79,89,121,134,139,153,155,159,172,173,177,197,212,257,269,300,319,347,351,364,387,401,405,422,436,442,461,481,486,492,508,524,525,555,558,566,580,588,625,626,629,653,678,690,692,719,728,755,763,783,860,874,887,935,936,954,960,968,974,975,980,990,997 @@ -85,6 +86,7 @@ draft_59657_00122 20,94,107,141,153,186,207,387,481,508,533,626,727,776,789,1000 draft_59657_00123 20,94,105,107,141,153,207,217,231,261,327,480,481,508,530,583,626,684,727,752,776,789 draft_59657_00124 20,94,105,107,113,141,153,207,210,217,231,246,341,440,481,508,530,583,626,727,776,789,940 draft_59657_00125 19,20,65,88,94,107,117,127,134,141,153,195,207,387,395,405,479,481,508,562,626,662,727,776,787,789,866,968,989,1022 +draft_59657_00126 20,50,62,64,101,137,153,154,186,247,283,295,312,341,361,396,440,481,497,508,530,556,569,588,599,659,662,727,741,778,826,850,864,897,918,940,948,994 draft_59657_00127 20,50,62,64,94,101,137,153,154,186,283,295,312,361,391,396,480,481,497,508,530,556,588,599,626,662,727,741,752,778,803,826,850,864,897,918,948,976,994 draft_59657_00128 20,84,94,107,141,145,153,207,228,242,254,294,365,481,508,598,626,727,802,948,994 draft_59657_00129 15,20,26,49,60,72,76,85,87,89,94,108,153,163,182,205,207,215,222,223,231,252,261,285,290,316,340,401,424,437,480,499,503,508,530,566,594,609,613,626,632,690,697,705,710,727,752,759,772,801,802,818,851,852,860,879,887,909,936,948,964,969,976,987,1015,1022 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv index 416f0dcb9..5af843224 100644 --- a/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv @@ -177,7 +177,6 @@ draft_59657_00176 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130, draft_59657_00177 25,29,43,48,53,69,77,78,84,85,86,90,93,94,95,97,100,102,104,106,112,115,117,119,122,123,124,130,131,132,136,139,140,142,146,148,151,153,154,155,156,157,158,159,160,161,164 draft_59657_00178 29,34,43,48,69,72,76,99,102,106,112,123,124,126,130,131,136,139,140,146,148,152,154,157,159,164 draft_59657_00179 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 -draft_59657_00180 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00181 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 draft_59657_00182 29,48,49,89,102,106,112,124,126,130,136,140,146,148,159,164 draft_59657_00183 54,65,75,82,83,84,85,90,91,95,96,100,104,109,111,118,121,122,123,128,129,131,136,137,138,139,140,142,144,146,147,148,150,151,153,154,155,156,157,158,159,161,162,164,165 @@ -189,7 +188,6 @@ draft_59657_00188 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155, draft_59657_00189 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00190 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 draft_59657_00191 90,104,123,131,132,136,139,140,146,147,154,155,157,159,164 -draft_59657_00192 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00193 39,40,48,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,106,111,112,124,130,131,132,136,138,139,146,147,148,151,153,155,158,159,161,164 draft_59657_00194 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 draft_59657_00195 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_maccs_isomeric_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_maccs_isomeric_success.tsv index efe948e82..d7ea8150d 100644 --- a/processed_data/draft_59657/draft_59657_fingerprints_maccs_isomeric_success.tsv +++ b/processed_data/draft_59657/draft_59657_fingerprints_maccs_isomeric_success.tsv @@ -8,6 +8,7 @@ draft_59657_00012 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126, draft_59657_00013 25,38,43,49,53,54,62,65,75,77,78,79,80,82,83,84,85,90,91,92,95,96,97,98,100,104,105,106,110,111,113,117,119,120,121,122,123,125,127,131,132,133,135,136,137,138,139,140,142,143,144,145,146,147,148,151,153,154,155,156,157,158,159,161,162,163,164,165 draft_59657_00014 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 draft_59657_00015 25,38,43,53,54,65,72,77,78,79,80,82,84,90,91,92,95,97,98,100,105,106,108,110,111,113,117,119,120,121,127,131,133,135,137,139,142,143,144,145,146,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +draft_59657_00017 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00018 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00021 29,38,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,104,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 draft_59657_00022 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 @@ -85,6 +86,7 @@ draft_59657_00122 53,54,82,84,88,90,95,104,111,123,131,139,151,153,154,155,156,1 draft_59657_00123 54,84,90,91,95,104,111,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 draft_59657_00124 54,84,90,91,92,95,104,110,111,117,123,131,132,136,139,142,146,147,151,154,155,156,157,158,159,161,164 draft_59657_00125 53,54,65,77,79,80,83,84,90,95,96,104,111,120,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,164,165 +draft_59657_00126 84,90,91,92,99,104,108,110,111,114,115,116,117,118,128,129,132,147,151,154,155,156,158,160,161,164 draft_59657_00127 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 draft_59657_00128 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 draft_59657_00129 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv index b7da9c35d..6328d26d5 100644 --- a/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv @@ -177,7 +177,6 @@ draft_59657_00176 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,3 draft_59657_00177 10,11,15,16,19,20,21,31,284,285,286,287,300,305,309,315,345,346,352,353,366,375,376,381,391,392,394,407,412,419,421,426,441,444,451,453,457,520,537,541,561,567,597,603,655,660 draft_59657_00178 10,19,20,21,31,284,285,287,309,315,333,342,345,353,381,407,408,412,417,421,426,441,442,444,447,453,457,463,538,554,568,574,664,668,673 draft_59657_00179 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 -draft_59657_00180 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 draft_59657_00181 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 draft_59657_00182 19,20,21,31,32,315,412,426,457 draft_59657_00183 10,11,12,15,16,19,20,21,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,347,352,353,356,358,359,366,367,371,372,377,381,385,388,391,392,394,397,398,404,407,417,419,421,432,435,437,438,441,442,443,444,447,449,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,522,524,525,529,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,572,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,620,624,629,634,635,638,641,642,644,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,690,692,693,696,703,704,708 @@ -189,7 +188,6 @@ draft_59657_00188 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,421, draft_59657_00189 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 draft_59657_00190 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 draft_59657_00191 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,618,638,682,687,688 -draft_59657_00192 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,688,691,692,703,709,712 draft_59657_00193 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,460,466,529,644 draft_59657_00194 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 draft_59657_00195 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_pubchem_isomeric_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_pubchem_isomeric_success.tsv index 52ace6333..c14579e3a 100644 --- a/processed_data/draft_59657/draft_59657_fingerprints_pubchem_isomeric_success.tsv +++ b/processed_data/draft_59657/draft_59657_fingerprints_pubchem_isomeric_success.tsv @@ -8,6 +8,7 @@ draft_59657_00012 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,3 draft_59657_00013 10,11,12,13,15,16,17,19,20,21,144,149,150,179,180,181,182,184,185,186,193,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,359,366,371,372,376,377,378,379,380,381,382,385,388,390,391,392,393,394,397,400,401,404,407,417,419,421,431,435,438,439,440,441,442,443,444,447,448,450,451,452,453,454,465,471,473,483,485,488,489,491,494,496,500,503,505,507,517,520,521,524,525,528,529,531,536,537,539,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,614,618,619,622,624,625,629,634,635,637,638,641,644,646,647,648,655,657,658,660,661,665,666,669,672,673,674,675,678,679,680,681,683,684,685,686,689,691,693,694,695,696,705,708,709,710,711,717,780 draft_59657_00014 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 draft_59657_00015 10,11,12,15,16,17,19,20,179,181,182,184,185,186,256,257,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,359,366,367,375,376,377,378,379,380,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,438,439,440,442,443,444,450,451,452,454,462,465,473,483,485,488,489,494,496,500,505,507,520,524,528,529,531,536,537,539,540,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,612,614,618,622,625,629,637,638,639,648,655,657,658,664,674,675,683,684 +draft_59657_00017 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,433,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 draft_59657_00018 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 draft_59657_00021 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,432,437,438,439,442,443,444,448,449,450,451,454,457,463,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,582,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,655,657,658,660,663,664,675,681,682,683,684,685,687,691,692,694,703 draft_59657_00022 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 @@ -85,6 +86,7 @@ draft_59657_00122 10,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346 draft_59657_00123 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 draft_59657_00124 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,583,593,618,638,644,681,684,685,686,692,694,695,696 draft_59657_00125 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +draft_59657_00126 10,11,12,13,15,19,284,285,286,287,300,333,345,352,353,375,394,417,421,435,440,442,444,447,452,491,517,525,536,557,580,583,593,600,641,644,661,679,680,684,685,689,693,697,705 draft_59657_00127 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 draft_59657_00128 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 draft_59657_00129 10,11,12,13,19,20,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 diff --git a/processed_data/draft_59657/draft_59657_report_canonical.pdf b/processed_data/draft_59657/draft_59657_report_canonical.pdf index 26516c84f08803b7ae41c28ecf8c7dd493a1217a..87eb6c6c2eb564e138f206b4cca1d57b4e978898 100644 GIT binary patch delta 9836 zcmZ{obySpF+s2QIG$`HOpmc+jGzbFH2-4C55>k&09nxK+bPEhAB@CS+-5@7__ 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zvcJ;5LEoYA5_)%S%9VbQ6#4wCjj}tfXtm%*7BzA_?u2n*4N$H9MG~CxF74p;YG9Xv zlXEDW8L?wY;>lc`EeB1e*1?kR_gP`eDu24WfcUXai0RjY??y;k@H9u{W19qKsZZ}) zP=Q>{`gsckT39J`6_-4TsPC0V<9=YWK(5}6bYR#}gV08liqZkQ(-Q43@n`jFJkf}DW7MT&8wN}d;x;rjWJ^6!hx zU$LEql$D~V>Xenz_iU4r$>E}r%mZCz^XBP`^%;yrmdv)wyH7hi48BHf&XgS}_<6{% z^{DGEKVx%uh1A6|5hbeMmDTSSOk=s#-0{5=0z6XH*t;fnxx1^(IM z7x|ABJiG#eBLA4<;T7in=TSVoBLA_EhmV_A_}^J~S5sSiOIJ*Bak^)3Y<&_}`MEIo N_%WH8Wnar-{ukBr=0pGh diff --git a/processed_data/draft_59657/draft_59657_rtdata_canonical_failed.tsv b/processed_data/draft_59657/draft_59657_rtdata_canonical_failed.tsv index df16d3769..3cb4af625 100644 --- a/processed_data/draft_59657/draft_59657_rtdata_canonical_failed.tsv +++ b/processed_data/draft_59657/draft_59657_rtdata_canonical_failed.tsv @@ -1,2 +1,4 @@ id name formula rt smiles.std status inchi.std inchikey.std draft_59657_00005 2-Phosphoglyceric-acid C3H7O7P 15.841 C1(C(C(=O)O)OP(=O)(O)O)O The standardization request failed. The response contains the following ""PCT-Status"" tag: +draft_59657_00180 Propionyl-CoA C24H40N7O17P3S 23.26 CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O Too many requests or server is busy, retry later. +draft_59657_00192 Succinyl-CoA C25H40N7O19P3S 22.66 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O Too many requests or server is busy, retry later. diff --git a/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv b/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv index 086c1166f..b371500c2 100644 --- a/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv @@ -177,7 +177,6 @@ draft_59657_00176 Pentose-phosphate C5H11O8P 10.565 C(C(C(C(C=O)O)O)O)OP(=O)(O)O draft_59657_00177 Phosphocreatine C4H10N3O5P 15.167 CN(CC(=O)O)C(=NP(=O)(O)O)N InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) DRBBFCLWYRJSJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) draft_59657_00178 Phosphoenolpyruvic-acid C3H5O6P 17.182 C=C(C(=O)O)OP(=O)(O)O InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) DTBNBXWJWCWCIK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) NA (NA) NA (NA) draft_59657_00179 Phosphoserine C3H8NO6P 10.682 C(C(C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) BZQFBWGGLXLEPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00180 Propionyl-CoA C24H40N7O17P3S 23.26 CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39) QAQREVBBADEHPA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) draft_59657_00181 Pyroglutamic acid C5H7NO3 9.27 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) ODHCTXKNWHHXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) draft_59657_00182 Pyrophosphate H4P2O7 16.64 [O-]P(=O)([O-])OP(=O)([O-])[O-] InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4 XPPKVPWEQAFLFU-UHFFFAOYSA-J Inorganic compounds (CHEMONTID:0000001) Homogeneous non-metal compounds (CHEMONTID:0000423) Non-metal oxoanionic compounds (CHEMONTID:0000435) Non-metal pyrophosphates (CHEMONTID:0001074) NA (NA) NA (NA) draft_59657_00183 Pyrraline C12H18N2O4 8.93 C1=C(N(C(=C1)C=O)CCCCC(C(=O)O)N)CO InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18) VTYFITADLSVOAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) @@ -189,7 +188,6 @@ draft_59657_00188 Stearic-acid C18H36O2 33.564 CCCCCCCCCCCCCCCCCC(=O)O InChI=1S/ draft_59657_00189 Stearoyl-Coa C39H70N7O17P3S 30.2 CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54) SIARJEKBADXQJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) draft_59657_00190 Suberic acid C8H14O4 16.28 C(CCCC(=O)O)CCC(=O)O InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) TYFQFVWCELRYAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) draft_59657_00191 Succinic-acid C4H6O4 14.065 C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) KDYFGRWQOYBRFD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) -draft_59657_00192 Succinyl-CoA C25H40N7O19P3S 22.66 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42) VNOYUJKHFWYWIR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) draft_59657_00193 Taurine C2H7NO3S 1.49 C(CS(=O)(=O)O)N InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) XOAAWQZATWQOTB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfonic acids and derivatives (CHEMONTID:0004434) Organosulfonic acids and derivatives (CHEMONTID:0000270) Organosulfonic acids (CHEMONTID:0001179) NA (NA) draft_59657_00194 Taurochenodesoxycholic acid C26H45NO6S 28.3 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) BHTRKEVKTKCXOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) draft_59657_00195 Taurodeoxycholic Acid C26H45NO6S 28.3 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) AWDRATDZQPNJFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) diff --git a/processed_data/draft_59657/draft_59657_rtdata_isomeric_failed.tsv b/processed_data/draft_59657/draft_59657_rtdata_isomeric_failed.tsv index 614b198d4..16d74f630 100644 --- a/processed_data/draft_59657/draft_59657_rtdata_isomeric_failed.tsv +++ b/processed_data/draft_59657/draft_59657_rtdata_isomeric_failed.tsv @@ -6,7 +6,6 @@ draft_59657_00005 2-Phosphoglyceric-acid C3H7O7P 15.841 missing SMILES draft_59657_00006 2-phosphoglycolic acid C2H5O6P 2.73 missing SMILES draft_59657_00011 4-Hydroxyproline C5H9NO3 1.51 missing SMILES draft_59657_00016 Acetoacetic acid C4H6O3 10.4 missing SMILES -draft_59657_00017 Acetoacetyl-CoA C25H40N7O18P3S 22.23 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O Too many requests or server is busy, retry later. draft_59657_00019 Aconitic acid (cis and/or trans) C6H6O6 18.604 missing SMILES draft_59657_00020 Adenosine 2',3'-cyclic phosphate C10H12N5O6P 12.16 missing SMILES draft_59657_00024 alpha-Ketoglutaric acid C5H6O5 15.292 missing SMILES @@ -38,7 +37,6 @@ draft_59657_00114 Itaconic-acid C5H6O4 14.6 missing SMILES draft_59657_00115 Ketoleucine C6H10O3 18.31 missing SMILES draft_59657_00116 4-(Methylthio)-2-oxobutyric acid C5H8O3S 14.7 missing SMILES draft_59657_00121 Lauric-acid C12H24O2 29.76 missing SMILES -draft_59657_00126 Linoleamide C18H33NO 31.67 CCCCC/C=C\C/C=C\CCCCCCCC(=O)N Too many requests or server is busy, retry later. draft_59657_00144 Malonate C3H4O4 13.62 missing SMILES draft_59657_00151 Mevalonate C6O4H12 10.5 missing SMILES draft_59657_00153 Mevalonate-pyrophosphate C6H14O10P2 19.21 missing SMILES diff --git a/processed_data/draft_59657/draft_59657_rtdata_isomeric_success.tsv b/processed_data/draft_59657/draft_59657_rtdata_isomeric_success.tsv index 92bc8d585..af0df13b8 100644 --- a/processed_data/draft_59657/draft_59657_rtdata_isomeric_success.tsv +++ b/processed_data/draft_59657/draft_59657_rtdata_isomeric_success.tsv @@ -8,6 +8,7 @@ draft_59657_00012 4-phosphoerythronic acid C4H9O8P 16.799 C([C@H]([C@H](C(=O)O)O draft_59657_00013 5,10-Methenyltetrahydrofolic acid C20H21N7O6 10.78 C1[C@@H]2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1/t12-,13+/m1/s1 MEANFMOQMXYMCT-OLZOCXBDSA-O Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Tetrahydropteroic acids and derivatives (CHEMONTID:0003042) Tetrahydrofolic acids and derivatives (CHEMONTID:0002618) draft_59657_00014 6-Phosphogluconic-acid C6H13O10P 15.778 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 BIRSGZKFKXLSJQ-SQOUGZDYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) draft_59657_00015 7,8-Dihydro-L-biopterin (BH2) C9H13N5O3 1.66 C[C@@H]([C@@H](C1=NC2=C(NC1)N=C(NC2=O)N)O)O InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1 FEMXZDUTFRTWPE-DZSWIPIPSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Biopterins and derivatives (CHEMONTID:0001651) NA (NA) +draft_59657_00017 Acetoacetyl-CoA C25H40N7O18P3S 22.23 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1 OJFDKHTZOUZBOS-CITAKDKDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) 3-oxo-acyl CoAs (CHEMONTID:0001328) draft_59657_00018 Acetyl-CoA C23H38N7O17P3S 24.232 CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 ZSLZBFCDCINBPY-ZSJPKINUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) draft_59657_00021 Adenosine diphosphate ribose C15H23N5O14P2 15.65 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O)N InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h1,4-8,10-12,15,22-26H,2-3H2,(H,27,28)(H,29,30)(H2,16,17,18)/t6-,7+,8+,10-,11+,12+,15+/m0/s1 PWJFNRJRHXWEPT-AOOZFPJJSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) draft_59657_00022 ADP C10H15N5O10P2 17.859 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 XTWYTFMLZFPYCI-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) @@ -85,6 +86,7 @@ draft_59657_00122 L-Cysteine C3H7NO2S 1.41 C([C@@H](C(=O)O)N)S InChI=1S/C3H7NO2S draft_59657_00123 L-Glutamic-acid C5H9NO4 6.663 C(CC(=O)O)[C@@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 WHUUTDBJXJRKMK-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) draft_59657_00124 L-Glutamine C5H10N2O3 1.51 C(CC(=O)N)[C@@H](C(=O)O)N InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 ZDXPYRJPNDTMRX-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) draft_59657_00125 L-Histidine C6H9N3O2 1.3 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 HNDVDQJCIGZPNO-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00126 Linoleamide C18H33NO 31.67 CCCCC/C=C\C/C=C\CCCCCCCC(=O)N InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9- SFIHQZFZMWZOJV-HZJYTTRNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty amides (CHEMONTID:0000331) NA (NA) NA (NA) draft_59657_00127 Linoleic acid C18H32O2 33.105 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- OYHQOLUKZRVURQ-HZJYTTRNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Lineolic acids and derivatives (CHEMONTID:0000504) NA (NA) NA (NA) draft_59657_00128 L-Isoleucine C6H13NO2 3.09 CC[C@H](C)[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 AGPKZVBTJJNPAG-WHFBIAKZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) removed another doublet entry draft_59657_00129 Lithocholic acid C24H40O3 30.82 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 SMEROWZSTRWXGI-HVATVPOCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) diff --git a/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv b/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv index 091c70233..07f08fdf0 100644 --- a/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv +++ b/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv @@ -1,15 +1,15 @@ id error -draft_59657_00006 14.739893343368283 -draft_59657_00007 4.285032906614269 -draft_59657_00049 6.665333485773372 -draft_59657_00051 7.100633320192713 -draft_59657_00067 5.07154254105345 -draft_59657_00079 5.001485238607322 -draft_59657_00155 7.510628027825732 -draft_59657_00159 5.471187126084274 -draft_59657_00172 8.026639782309505 -draft_59657_00173 8.003380670461256 -draft_59657_00175 4.63092711853302 -draft_59657_00182 8.803899651085338 -draft_59657_00184 4.218228414900249 -draft_59657_00204 7.799562546598867 +draft_59657_00006 14.967182589569056 +draft_59657_00049 5.7659460207593725 +draft_59657_00051 7.2562643077075055 +draft_59657_00067 4.846294355186076 +draft_59657_00079 4.333558838744283 +draft_59657_00105 4.086330720854839 +draft_59657_00113 4.372889036565422 +draft_59657_00155 9.124438479186622 +draft_59657_00172 7.417377383465432 +draft_59657_00173 7.479368642107856 +draft_59657_00175 4.576347004730856 +draft_59657_00182 9.281366576529766 +draft_59657_00190 5.073785050782082 +draft_59657_00204 9.757245386806085 diff --git a/processed_data/studies.tsv b/processed_data/studies.tsv index ea0f816ca..d67477dab 100644 --- a/processed_data/studies.tsv +++ b/processed_data/studies.tsv @@ -3,7 +3,7 @@ id name url pmid source method.type comment missing information authors mail mod 0002 FEM_long https://doi.org/10.1007/s11306-011-0298-z PredRet RP G. Theodoridis, H. Gika, P. Franceschi, L. Caputi, P. Arapitsas, M. Scholz, D. Masuero, R. Wehrens, U. Vrhovsek, F. Mattivi 0003 IPB_Halle https://doi.org/10.1007/s00216-013-6954-6; 10.1016/j.phytochem.2014.10.003 23615935 PredRet RP temperature, flow rate J. Stanstrup, M. Gerlich, L. O. Dragsted, S. Neumann; N. Strehmel, C. Böttcher, S. Schmidt, D. Scheel 0004 MTBLS20 https://doi.org/10.1021/ac300829f 22770225 PredRet RP different chromatographic conditions of HPLC and UHPLC but only one RT temperature A. Roux, Y. Xu, J.-F. Heilier, M.-F. Olivier, E. Ezan, J.-C. Tabe, C. Junot -0005 MTBLS38 https://doi.org/10.1002/minf.201400016 PredRet RP different flow rates during gradient (0,25 and 0,4 ml/min) Beisken et al. +0005 MTBLS38 https://doi.org/10.1002/minf.201400016 PredRet RP different flow rates during gradient (0,25 and 0,4 ml/min) Beisken et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0006 MTBLS39 https://doi.org/10.1186/gb-2013-14-6-r54 PredRet RP guard column temperature Dal Santo et al. 0007 MTBLS87 https://doi.org/10.1039/C4MB00346B PredRet HILIC temperature R. Chaleckis, M. Ebe, T. Pluskal, I. Murakami, H. Kondoh, M. Yanagida 0008 MTBLS4 https://doi.org/10.1002/rcm.4015 19347970 PredRet RP A. Koulman, G. Woffendin, V. K. Narayana, H. Welchman, C. Crone, D. A. Volmer From def26ae4d414d8631152bf768d4751352e81c7d6 Mon Sep 17 00:00:00 2001 From: Fleming Kretschmer Date: Thu, 4 Sep 2025 16:03:33 +0200 Subject: [PATCH 04/10] fixed SMILES --- raw_data/draft_59657/draft_59657_rtdata.tsv | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/raw_data/draft_59657/draft_59657_rtdata.tsv b/raw_data/draft_59657/draft_59657_rtdata.tsv index 14e043107..98ed6fc71 100644 --- a/raw_data/draft_59657/draft_59657_rtdata.tsv +++ b/raw_data/draft_59657/draft_59657_rtdata.tsv @@ -3,7 +3,7 @@ draft_59657_00001 1-(malonylamino)cyclopropane-1-carboxylic acid C7H9NO5 14.55 draft_59657_00002 1-Aminocyclopropanecarboxylic acid C4H7NO2 1.54 C1CC1(C(=O)O)N draft_59657_00003 2,3-dihydroxybenzoic acid C7H6O4 14.29 C1=CC(=C(C(=C1)O)O)C(=O)O draft_59657_00004 2'-Deoxycytidine 5'-monophosphate C9H14N3O7P 10.95 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O -draft_59657_00005 2-Phosphoglyceric-acid C3H7O7P 15.841 C1(C(C(=O)O)OP(=O)(O)O)O +draft_59657_00005 2-Phosphoglyceric-acid C3H7O7P 15.841 C(C(C(=O)O)OP(=O)(O)O)O draft_59657_00006 2-phosphoglycolic acid C2H5O6P 2.73 O=C(O)COP(=O)(O)O draft_59657_00007 2-phospholactic acid C3H7O6P 17.173 C[C@@H](C(=O)[O-])OP(=O)(O)[O-] draft_59657_00008 3alpha,7alpha,12alpha-Trihydroxycholestanoic acid C27H46O5 30.47 C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C @@ -178,7 +178,7 @@ draft_59657_00176 Pentose-phosphate C5H11O8P 10.565 C([C@H]([C@H]([C@H](C=O)O)O draft_59657_00177 Phosphocreatine C4H10N3O5P 15.167 CN(CC(=O)O)/C(=N/P(=O)(O)O)/N draft_59657_00178 Phosphoenolpyruvic-acid C3H5O6P 17.182 C=C(C(=O)O)OP(=O)(O)O draft_59657_00179 Phosphoserine C3H8NO6P 10.682 C([C@@H](C(=O)O)N)OP(=O)(O)O -draft_59657_00180 Propionyl-CoA C24H40N7O17P3S 23.26 CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O +draft_59657_00180 Propionyl-CoA C24H40N7O17P3S 23.26 CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O draft_59657_00181 Pyroglutamic acid C5H7NO3 9.27 C1CC(=O)N[C@@H]1C(=O)O draft_59657_00182 Pyrophosphate H4P2O7 16.64 [O-]P(=O)([O-])OP(=O)([O-])[O-] draft_59657_00183 Pyrraline C12H18N2O4 8.93 C1=C(N(C(=C1)C=O)CCCC[C@@H](C(=O)O)N)CO @@ -190,7 +190,7 @@ draft_59657_00188 Stearic-acid C18H36O2 33.564 CCCCCCCCCCCCCCCCCC(=O)O draft_59657_00189 Stearoyl-Coa C39H70N7O17P3S 30.2 CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O draft_59657_00190 Suberic acid C8H14O4 16.28 C(CCCC(=O)O)CCC(=O)O draft_59657_00191 Succinic-acid C4H6O4 14.065 C(CC(=O)O)C(=O)O -draft_59657_00192 Succinyl-CoA C25H40N7O19P3S 22.66 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O +draft_59657_00192 Succinyl-CoA C25H40N7O19P3S 22.66 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O draft_59657_00193 Taurine C2H7NO3S 1.49 C(CS(=O)(=O)O)N draft_59657_00194 Taurochenodesoxycholic acid C26H45NO6S 28.3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C draft_59657_00195 Taurodeoxycholic Acid C26H45NO6S 28.3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C From f5651b35aee635da50a122a31ab23809fde1336b Mon Sep 17 00:00:00 2001 From: Github Actions Date: Thu, 4 Sep 2025 14:10:33 +0000 Subject: [PATCH 05/10] Preprocessing draft_59657 --- ...ft_59657_descriptors_canonical_success.tsv | 5 ++-- ...7_fingerprints_ecfp6_canonical_success.tsv | 5 ++-- ...7_fingerprints_maccs_canonical_success.tsv | 5 ++-- ...fingerprints_pubchem_canonical_success.tsv | 5 ++-- .../draft_59657_report_canonical.pdf | Bin 16583 -> 16585 bytes .../draft_59657_report_isomeric.pdf | Bin 13587 -> 13587 bytes .../draft_59657_rtdata_canonical_failed.tsv | 5 ++-- .../draft_59657_rtdata_canonical_success.tsv | 5 ++-- .../draft_59657_validation_qspr_outliers.tsv | 27 +++++++++--------- 9 files changed, 26 insertions(+), 31 deletions(-) diff --git a/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv b/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv index 02c95cf46..d03e4b028 100644 --- a/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv @@ -3,6 +3,7 @@ draft_59657_00001 11.996319956381495 15.999991830943268 -0.3507 draft_59657_00002 11.993656827642704 15.995917686361045 -0.3439594784026276 0.27905940429142934 3.8974951705417693 7.489542001750703 0.75 -3.0540000000000003 101.10404192610733 0 1 1.5699999999999998 2 4 7 1 14 0 0 -0.6322000000000001 0.39967684000000014 23.2536 1 1 0 1 0 1 0 0 0 0 0 0 0.6266348809534233 36 41 6 12.796776439715707 1.8281109199593868 7.016254915493176 4.674920595639192 2.3413343198539835 3.807354922057604 63.31999999999999 0.5 0.3333333333333333 0 0 0 0 1 0.9999999999999998 2 0 1 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.142857142857143 1.2396694214876034 0.7933884297520661 0.75 154.03 0.42857142857142855 35 5.49156383156272 3.150482454160612 3.3087307446244756 2.182521984712165 0.5773502691896258 0 0 0 3.8470257175265417 2.173512858763271 1.9612918127630263 0.9646018724363075 0.21386547149095525 0 0 0 2.0907702751760278 1.1547005383792517 0.2886751345948129 0.5167927655652719 0.23085647776226773 0.026352313834736494 1.0912609923560825 0.14433756729740646 0.5525858577612696 0.14433756729740646 0.5191052589881019 0.07216878364870323 0.06008957285437841 0.013176156917368247 0.25 0.39433756729740643 0 0 0 0.25 0.26933756729740643 0 0 0 0 0 1 0 0 0 2 1 0 229.09265929687513 262.7534587343751 249.1110135937501 144.38569040625006 0 8.908918372358373 7.830365887445575 9.937198789347413 8.435291102663491 0 0.2319740141820983 -0.0889414128724504 -0.05354125812195887 0.026495663903360108 0 2 3 7.950449000000001 14.411551 draft_59657_00003 11.996320019092286 15.999284964244683 -0.3584774161303623 0.31223492028201916 4.13055559239604 8.250007386783327 0 0.7769999999999999 154.12041551074833 0 1 1.79 11 6 11 0 17 0 0 -0.15820000000000023 0.025027240000000072 40.166 1 1 1 1 1 0 0 0 1 0 0 0 0.5048478353591319 52 146 15 21.23439683154887 1.9303997119589882 9.831795471125357 9.831795471125357 0 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8.32836790853026 10.877305979612151 6.32836790853026 5.32836790853026 0.3891968158474107 -0.16979880673632924 0.05413948797815532 -1.5246133287792445e-4 -0.24873789590186074 2 4 8.475241999999998 14.248757999999999 +draft_59657_00192 11.996129107156666 31.972076867313564 -0.40550307626462334 0.46241800073803674 2.7037527300442674 9.913737835958079 0.64 -7.651 867.6090135288393 4 25 0.9100000000000001 10 31 57 0 95 0 0 -5.626900000000002 31.66200361000002 184.1069 5 3 2 2 1 0 0 2 1 0 0 0 0.521697261278555 282 16507 82 108.27009433329405 1.9685471696962555 83.59261946964054 49.28865340611709 21.29039550667769 6.832890014164742 452.38 1 0.5 0.4999999999999999 2.412520548159914 2.7179108968471466 2 5.209685472626064 14.016165695566222 1.4381711046661743 8.444684612082497 1.6115383858641241 0 8.812167348830029 9.761038285731113 2.520152510381491 0 0.8005504736436972 0.25 1.1310120606798868 0.9503113136252107 0 0 0 0 0 0 0 2 0 8 0 0 2 5 0 0 4 1 2 1 0 1 0 0 2 0 0 0 0 3 0 0 1 0 7 7 5 0 0 0 0 0 0 0 0 0 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49.362880886426595 21.497448979591837 16.17905817174515 0.64 6439.3 0.2545454545454545 2641 41.35479590438261 25.410940364832214 26.11981428450381 17.708560240084704 13.765810247059745 10.421110073195813 6.759335996886869 5.198051723891828 30.332198476108932 17.79295867335219 14.335029711477821 8.863333005093486 5.829442359915162 3.725456140541786 2.1098177457308682 1.3464570155811237 10.402147315287728 15.921868603250285 21.68764983983862 3.472135999250943 4.160437745027106 4.467441194347725 7.688550870752369 1.0576775358252053 1.008287990799199 0.11785113019775793 2.655283394938755 0.267341270522055 0.2875419100347831 0.04564354645876384 0 0 0.17479246499677625 0.48223332700466665 0.8656219774962883 0 0 0.07422843462213273 0.1496096993836827 0.19695117343311505 0 0 6 1 0 8 7 0 1 2666.7619760843877 3066.1109533286076 4172.943767613576 4087.713545820933 3920.5237641113295 95.31376822351851 95.87424006184578 125.23959310022713 124.72653207525003 132.74145576038424 2.6657817193673963 -1.8592908092981704 1.014565408476944 -0.5216346861137816 0.056778060590950766 10 26 91.33427999999998 107.39972000000004 draft_59657_00193 11.99383244238894 31.97207134426885 -0.3618335246545554 0.26648097745690214 5.133578316971199 8.426253996220884 1 -1.6780000000000002 125.14806005313874 0 2 1.13 3 5 6 1 14 0 0 -1.6121999999999999 2.5991888399999996 24.852700000000002 1 0 0 0 0 0 0 0 0 0 0 0 0.7100766986870376 28 46 4 12.448985386504598 1.778426483786371 12.511485386504596 6.982995128834865 2.373160171779821 3.584962500721156 88.77 1 0.5 0 0 0 0 1 0 0 0 0 0 1.5000000000000004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 2.34375 6 1 127.05 0 38 5.914213562373095 3.0606601717798214 3.310660171779821 1 0.75 0 0 0 3.867264069352509 2.1143686812876727 1.466996559818712 0.5633553475423405 0.2232550179926347 0 0 0 0.75 1 0.25 0.16273275897250722 0.11676132517807974 0.013167929531666034 1.5606601717798212 0.35355339059327373 0 0 0.27575392073997607 0.03225470832150765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 316.7350397226564 302.40957707031265 359.6315161562501 166.43695553125008 93.10272049218753 15.811140446349329 15.50516549269018 13.15565017575396 7.109731202419843 4.660384791199848 0.24327774985879697 -0.08736880629944409 0.005265888315199526 -0.10243189650458404 0.06289593955943013 2 4 13.468449 14.593551 draft_59657_00194 11.890000000000008 31.97207273647316 -0.393661710317316 0.2661769198510064 4.942528302935673 12.697971200168578 0.9615384615384616 4.856 499.7056850041386 0 8 3.4400000000000004 3 19 37 0 79 0 0 2.628399999999996 6.90848655999998 130.9252 1 4 0 1 0 0 0 1 3 0 0 0 0.26499270719721174 190 3702 63 68.63620766726362 2.0187119902136357 20.863123882655145 14.709102877728881 2.9488678712036727 6.20945336562895 132.31 1 0.5 0.520020955762976 7.352366944015348 6.671983308152655 2.112473971090738 12.973936907348312 26.587621834072007 6.610894130067914 9.95693331020653 6.499473355210593 0.25 1.9276267714704896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 12 0 0 0 8 0 0 1 0 0 2 0 0 0 0 1 0 0 0 0 0 0 0 0 0 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27.04601899196494 10.045184304399525 5.354022600775847 0.9615384615384616 5602.08 0.5 986 24.88854057813175 15.848826315353406 16.426645369715825 12.787177867552176 10.700435339272074 8.973853066358794 6.734194303744999 4.91577740240391 21.282459247009143 13.83047463300014 12.996899829641338 11.104337487684655 9.233074467316706 7.420638490011398 5.479892049075959 4.180007956244315 8.191803265639528 13.55021209285344 21.036490934304254 6.806286870793141 11.648579205032515 17.723826500634257 4.603949205418846 0.5892556509887896 1.0832508571745265 0.2032631323962854 2.8126679086550883 0.2679569687170235 1.0398198554890032 0.2032631323962854 0 0 0.08333333333333333 0.38480574089441705 0.9701899368714093 0 0 0.08333333333333333 0.38480574089441705 0.9159011847645051 0 0 1 0 0 5 12 6 2 2943.7581345387775 3586.847613453424 5547.034572084495 5953.4321190294 5361.728135636589 45.134547552972165 47.667623357268326 65.53575359166385 68.60055697552824 66.48517972312635 0.5349398723267493 -0.2184498210858933 0.010467096535376143 -0.08540764351423047 0.12424795362257306 4 7 57.28831499999999 84.57768499999997 draft_59657_00195 11.890000000000008 31.97207273647316 -0.3935566023081166 0.26617764273348704 4.945285074952136 12.87434998644192 0.9615384615384616 4.434 499.7056850041386 0 8 3.4400000000000004 3 19 37 0 79 0 0 2.695899999999994 7.267876809999969 130.8484 1 4 0 1 0 0 0 1 3 0 0 0 0.26499270719721174 190 3681 64 68.63958660899006 2.018811370852649 20.842151193850675 14.68818288659733 2.9488194531247567 6.20945336562895 132.31 1 0.5 0.520020955762976 7.131383725995581 6.949060755165436 2.112473971090738 12.889336401165785 26.86909660253496 6.315098806427875 9.763685728496458 6.908518168455544 0.25 1.97944630582488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 12 0 0 0 8 0 0 1 0 0 2 0 0 0 0 1 0 0 0 0 0 0 0 0 0 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27.04601899196494 10.045184304399525 5.217619986850756 0.9615384615384616 5602.08 0.5 982 24.88854057813175 15.858863016485474 16.33579531861082 13.005771207034375 10.648059616472695 8.903712411276024 6.654650402828303 4.866669764999638 21.282459247009143 13.840511334132207 12.930736223648452 11.191860588907247 9.217761508420368 7.393267205398673 5.4638771402465585 4.1536453073196355 8.521015666148305 13.89171080613965 21.697581051060464 6.876863496235486 11.70166187864614 17.91295494467493 4.500801700168754 0.5676295656559693 1.2778431760034685 0.25364688940716357 2.726976356147163 0.24633088338420323 1.1099378201754306 0.2160345386356956 0 0 0.08333333333333333 0.3739926982280069 1.0016719477537257 0 0 0.08333333333333333 0.3739926982280069 0.9207872473599495 0 0 1 0 0 5 12 6 2 2950.869085209739 3598.388312894464 5570.896938434535 6028.638197223873 5385.004398426225 45.134547552972165 47.667623357268326 65.53575359166385 69.9326489526608 66.48517972312635 0.5347500848257701 -0.2189449847592341 0.009452950851410938 -0.09442491443819424 0.1200015070872955 4 7 57.28831499999999 84.57768499999997 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv index 733cfda80..4b3f8dedb 100644 --- a/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv @@ -3,6 +3,7 @@ draft_59657_00001 15,20,26,87,94,126,153,222,240,251,257,280,366,480,508,516,555 draft_59657_00002 15,20,26,94,131,222,481,508,570,608,626,727,985 draft_59657_00003 20,68,94,134,153,211,283,296,322,328,342,353,456,487,508,534,546,550,626,640,727,781,791,849,928,968 draft_59657_00004 15,42,54,57,89,122,134,139,153,161,228,245,266,347,405,446,452,460,461,465,481,508,523,524,555,560,584,588,596,615,626,632,657,692,693,716,743,763,765,776,784,791,833,836,850,887,920,928,930,936,952,954,964,968,974,1019 +draft_59657_00005 20,57,94,107,108,146,153,207,326,347,435,508,571,576,588,626,692,727,747,845,899,954,961 draft_59657_00006 16,20,57,94,153,182,266,347,480,508,588,626,692,715,727,728,763,823,954 draft_59657_00007 20,57,138,161,185,207,220,230,347,387,390,438,508,571,626,692,718,727,769,802,877,948,954 draft_59657_00008 15,20,26,42,44,58,60,68,77,89,94,107,136,153,161,173,175,207,222,231,243,244,276,285,318,327,332,343,382,401,453,480,492,499,508,515,541,605,609,618,626,655,677,686,690,726,727,746,755,758,762,769,772,778,795,802,806,818,836,878,883,920,922,933,936,941,948,957,964,971,983,1009,1012 @@ -51,7 +52,6 @@ draft_59657_00050 4,15,19,32,56,65,89,124,134,139,146,163,172,192,238,252,269,28 draft_59657_00051 14,20,80,94,107,118,128,141,145,153,159,207,209,231,242,250,257,270,284,285,299,327,340,348,366,403,440,480,481,508,516,530,541,552,563,575,626,627,635,662,673,690,692,727,739,757,871,915,917,927,984,1005 draft_59657_00052 15,19,54,56,57,65,89,122,134,139,153,161,172,266,318,319,347,349,361,405,422,436,445,446,452,461,481,486,508,524,525,555,558,566,580,584,588,625,626,629,678,690,692,693,728,743,755,760,763,783,784,791,836,850,887,920,930,936,954,960,964,968,974,975,1019 draft_59657_00053 15,19,54,56,57,65,79,89,122,134,139,150,153,161,172,269,300,318,319,347,349,361,364,405,422,436,445,446,452,461,475,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,672,678,690,692,728,755,760,763,783,784,787,791,836,850,887,900,920,930,936,954,960,964,968,974,975,1019 -draft_59657_00054 15,42,54,57,79,89,122,134,139,150,153,161,228,245,269,300,347,364,405,446,452,460,461,465,475,481,492,508,523,524,555,560,566,588,596,600,615,626,632,657,672,692,716,763,765,776,784,787,791,833,836,850,887,900,920,928,930,936,952,954,964,968,974,1019 draft_59657_00055 8,15,20,26,44,60,89,94,146,153,159,161,170,198,207,222,229,231,243,260,261,285,325,330,343,347,363,379,381,414,425,435,453,461,480,489,492,499,508,530,562,566,603,606,609,613,618,623,626,635,651,670,674,677,686,712,719,726,727,752,758,769,772,790,793,795,802,804,806,807,822,851,872,873,883,934,936,948,949,952,964,971,974,983,995,1006,1009,1016,1022 draft_59657_00056 4,57,153,187,207,266,278,292,341,347,390,437,508,588,626,684,692,704,745,757,763,821,850,859,914,936,954 draft_59657_00057 20,94,107,153,207,326,378,390,419,483,508,538,542,576,626,697,704,726,727,794,874,936,992 @@ -159,12 +159,10 @@ draft_59657_00158 20,77,94,107,128,153,178,192,207,225,231,424,436,458,480,481,5 draft_59657_00159 20,94,107,134,153,167,207,341,480,508,511,516,522,602,626,673,727,739,742,762,797,902,948,960 draft_59657_00160 19,20,44,54,56,57,65,71,89,123,124,125,134,138,139,153,163,165,172,192,210,235,256,267,269,300,302,319,341,347,357,361,364,369,374,392,396,405,406,412,422,432,436,445,454,459,461,464,480,481,486,487,492,508,524,525,543,550,555,558,566,580,599,600,612,625,626,627,629,638,678,680,689,690,692,699,719,725,727,728,755,763,783,785,791,810,823,843,846,871,877,881,887,897,898,899,918,919,936,948,954,959,960,963,965,968,974,975 draft_59657_00161 5,15,19,20,44,54,56,57,65,89,124,134,139,153,163,165,172,192,194,200,240,256,269,300,302,319,340,341,347,364,369,374,405,412,422,432,436,461,464,465,475,479,481,486,492,508,509,524,525,531,539,555,558,566,580,600,603,625,626,629,633,638,655,657,678,680,687,690,692,707,719,723,727,728,733,755,763,783,785,791,793,810,842,847,887,900,905,918,919,936,954,959,960,968,974,975 -draft_59657_00162 10,19,20,24,44,54,56,57,65,71,89,123,125,127,134,138,139,153,165,167,172,176,192,210,235,267,269,300,319,336,341,347,357,361,364,369,374,392,395,396,405,406,422,432,436,445,454,459,461,464,467,480,481,486,487,492,508,524,525,543,550,555,558,566,569,580,588,599,600,612,625,626,627,629,678,689,690,692,699,717,719,725,727,728,755,763,766,783,785,791,798,810,823,843,846,871,877,881,887,897,898,899,918,919,936,948,954,959,960,963,965,968,974,975 draft_59657_00163 5,10,15,19,20,24,54,56,57,65,89,127,134,139,153,165,167,172,176,192,194,200,240,256,269,300,302,319,336,340,341,347,364,369,374,395,405,422,432,436,461,464,465,467,475,479,481,486,492,508,509,524,525,531,539,555,558,566,569,580,588,599,600,603,625,626,629,633,655,657,678,680,687,690,692,707,717,719,723,727,728,733,755,763,766,783,785,791,793,798,810,842,847,887,900,905,918,919,936,954,959,960,968,974,975 draft_59657_00164 20,94,134,153,207,213,277,390,480,508,511,626,661,727,802,948 draft_59657_00165 19,20,44,54,56,57,65,71,89,94,124,125,134,139,153,163,165,169,172,173,192,235,256,269,300,302,319,347,357,361,364,369,374,392,396,405,412,422,436,456,461,464,475,480,481,486,487,492,508,524,525,543,550,555,558,566,580,599,600,603,612,614,625,626,627,629,638,678,680,689,690,692,699,719,725,727,728,755,763,783,785,791,810,843,887,897,898,900,918,919,936,948,954,959,960,967,968,974,975,978 draft_59657_00166 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 -draft_59657_00167 19,20,24,34,46,50,54,56,57,62,64,65,80,86,89,106,124,134,139,144,153,154,159,163,167,172,192,204,207,262,269,270,283,298,300,312,313,317,319,335,347,349,353,360,361,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,483,486,492,493,497,508,516,524,525,529,530,532,533,535,548,554,555,556,558,562,566,580,588,595,599,600,603,623,625,626,629,642,662,678,690,692,705,719,720,727,728,751,755,760,763,766,778,781,783,789,791,826,831,850,864,870,877,887,889,900,914,915,917,918,919,929,936,948,954,959,960,963,968,974,975,977,994,997,1004 draft_59657_00168 20,31,86,94,134,137,223,245,351,456,489,506,508,513,626,662,672,727,731,766,866,928,930,968,971,981,997 draft_59657_00169 14,20,94,107,118,128,141,145,153,159,207,209,231,242,250,257,270,284,285,299,327,340,366,403,440,480,481,508,516,530,541,552,563,626,627,635,673,690,692,727,739,757,871,915,917,927,984 draft_59657_00170 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 @@ -188,6 +186,7 @@ draft_59657_00188 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,7 draft_59657_00189 19,20,24,34,46,54,56,57,62,65,80,86,89,106,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,283,298,300,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,483,486,492,493,497,508,516,524,525,529,530,532,533,535,548,554,555,556,558,562,566,580,588,595,599,600,603,623,625,626,629,642,662,678,690,692,705,719,720,727,728,751,755,760,763,766,778,781,783,789,791,826,831,870,877,887,889,900,914,915,917,918,919,929,936,948,954,959,960,963,968,974,975,977,994,997,1004 draft_59657_00190 20,94,153,391,480,497,508,530,556,626,727,752,778,803,918,976 draft_59657_00191 20,21,94,153,337,480,508,530,626,727,752 +draft_59657_00192 19,20,21,24,34,46,54,56,57,65,80,86,89,94,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,298,300,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,480,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,562,566,580,588,595,599,600,603,605,623,625,626,629,642,678,690,692,705,719,720,727,728,751,752,755,763,766,783,789,791,831,870,877,887,889,900,914,915,917,919,926,929,936,943,948,954,959,960,963,968,974,975,977,997 draft_59657_00193 45,77,92,139,146,153,236,413,481,508,609,626,913 draft_59657_00194 15,20,21,26,45,58,60,80,89,92,95,99,146,153,159,207,216,222,231,236,237,243,244,270,285,288,314,332,343,360,366,371,382,388,401,453,470,479,480,492,494,497,499,508,516,530,586,605,609,618,621,626,633,655,670,688,690,691,726,727,746,758,762,772,795,802,806,808,818,836,933,936,948,961,964,970,983 draft_59657_00195 15,20,26,44,45,60,80,89,92,99,146,153,159,161,207,222,229,231,236,243,244,270,285,314,343,360,366,371,379,401,414,417,453,479,489,492,499,508,516,530,566,605,609,613,618,621,623,626,655,659,670,674,686,690,726,727,758,762,769,772,793,795,802,806,808,818,851,873,883,936,948,949,952,964,970,971,983,1009,1022 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv index 5af843224..a85227b32 100644 --- a/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv @@ -3,6 +3,7 @@ draft_59657_00001 22,53,54,66,89,90,92,95,97,104,110,111,112,117,123,128,131,132 draft_59657_00002 22,54,66,84,90,95,104,111,112,123,131,133,139,151,154,156,157,158,159,161,164,165 draft_59657_00003 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 draft_59657_00004 29,37,38,43,48,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +draft_59657_00005 29,43,48,53,69,72,82,89,90,91,102,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 draft_59657_00006 29,43,48,69,72,90,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,153,154,155,157,159,164 draft_59657_00007 29,48,49,69,72,102,106,112,123,124,126,130,136,139,140,146,148,152,154,157,159,160,164 draft_59657_00008 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 @@ -51,7 +52,6 @@ draft_59657_00050 29,38,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96 draft_59657_00051 14,54,67,79,82,84,88,90,91,92,95,100,104,110,111,117,123,124,128,129,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 draft_59657_00052 29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,96,97,98,102,104,105,106,109,110,111,112,117,120,121,122,124,126,127,128,129,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 draft_59657_00053 29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,96,97,98,102,104,105,106,109,110,111,112,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 -draft_59657_00054 29,37,38,43,48,53,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 draft_59657_00055 53,54,57,66,72,89,90,91,96,98,104,105,108,112,115,116,118,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 draft_59657_00056 29,43,48,54,69,72,89,90,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 draft_59657_00057 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 @@ -159,12 +159,10 @@ draft_59657_00158 54,82,84,90,91,95,100,104,111,118,123,128,129,131,132,136,138, draft_59657_00159 53,54,90,92,95,97,104,108,110,111,117,123,131,132,136,139,140,146,151,154,155,156,157,158,159,160,161,164 draft_59657_00160 29,38,48,49,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 draft_59657_00161 29,38,45,48,50,53,54,57,62,65,69,72,75,76,77,79,80,83,84,85,89,90,91,92,95,96,97,98,99,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00162 29,38,43,48,49,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 draft_59657_00163 29,38,43,45,48,50,53,54,57,62,65,69,72,75,76,77,79,80,83,84,85,89,90,91,92,95,96,97,98,99,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 draft_59657_00164 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 draft_59657_00165 29,38,48,49,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,123,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 draft_59657_00166 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 -draft_59657_00167 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,99,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00168 37,43,53,54,65,77,80,89,92,95,97,98,106,110,113,117,120,121,123,127,131,136,137,139,140,142,143,146,151,154,156,157,159,161,162,163,164,165 draft_59657_00169 14,54,67,79,82,84,88,90,91,92,95,100,104,110,111,117,118,123,124,128,129,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 draft_59657_00170 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 @@ -188,6 +186,7 @@ draft_59657_00188 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155, draft_59657_00189 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00190 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 draft_59657_00191 90,104,123,131,132,136,139,140,146,147,154,155,157,159,164 +draft_59657_00192 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00193 39,40,48,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,106,111,112,124,130,131,132,136,138,139,146,147,148,151,153,155,158,159,161,164 draft_59657_00194 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 draft_59657_00195 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv index 6328d26d5..ee1e0eb89 100644 --- a/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv @@ -3,6 +3,7 @@ draft_59657_00001 10,11,15,19,20,21,116,117,284,285,286,287,300,309,333,334,337, draft_59657_00002 10,11,15,19,20,116,117,284,285,286,287,300,309,333,334,337,341,345,352,353,381,394,407,421,441,444,453,536,537,567,580,618,638,644 draft_59657_00003 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,632,635,638,640,641,642,643,652,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,757,762,799,820,825 draft_59657_00004 10,11,12,15,16,19,20,21,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +draft_59657_00005 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,582,618,640,643,664 draft_59657_00006 10,19,20,21,31,284,285,287,309,315,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,538,568,664 draft_59657_00007 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,408,412,421,426,441,444,453,457,463,536,538,568 draft_59657_00008 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 @@ -51,7 +52,6 @@ draft_59657_00050 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182, draft_59657_00051 10,11,12,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 draft_59657_00052 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 draft_59657_00053 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 -draft_59657_00054 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 draft_59657_00055 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 draft_59657_00056 10,11,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,618,638,640,643,664,687 draft_59657_00057 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 @@ -159,12 +159,10 @@ draft_59657_00158 10,11,12,15,16,19,20,21,284,285,286,287,300,309,333,339,341,34 draft_59657_00159 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,581,603,614,618,638,639,644,646,647,657,660,682,687,688 draft_59657_00160 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 draft_59657_00161 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 -draft_59657_00162 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 draft_59657_00163 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 draft_59657_00164 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 draft_59657_00165 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,441,442,443,444,446,447,448,450,451,453,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,549,550,553,554,556,557,561,565,567,568,570,571,572,573,574,575,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,620,622,624,625,629,634,635,637,638,639,640,641,642,655,656,657,658,660,661,663,664,665,666,668,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 draft_59657_00166 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 -draft_59657_00167 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,435,438,439,440,442,443,444,447,448,450,451,452,454,457,463,465,473,483,485,486,488,491,492,496,500,505,507,508,517,520,522,524,525,529,531,536,538,539,541,546,548,550,556,557,561,567,568,570,572,573,580,581,583,586,587,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,644,646,647,655,657,658,659,660,661,663,664,675,679,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 draft_59657_00168 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,341,345,352,353,356,358,359,371,372,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,438,440,441,442,443,444,447,450,451,452,453,454,462,465,473,483,485,488,489,491,494,495,496,503,505,507,520,524,525,528,531,536,537,539,540,546,547,549,550,554,556,557,561,567,571,573,574,575,580,581,586,593,594,597,598,601,602,603,614,618,620,622,624,625,629,634,637,638,642,644,646,648,651,655,656,658,660,666,668,672,673,674,675,683,686,687,688 draft_59657_00169 10,11,12,13,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 draft_59657_00170 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 @@ -188,6 +186,7 @@ draft_59657_00188 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,421, draft_59657_00189 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 draft_59657_00190 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 draft_59657_00191 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,618,638,682,687,688 +draft_59657_00192 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,688,691,692,703,709,712 draft_59657_00193 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,460,466,529,644 draft_59657_00194 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 draft_59657_00195 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 diff --git a/processed_data/draft_59657/draft_59657_report_canonical.pdf b/processed_data/draft_59657/draft_59657_report_canonical.pdf index 87eb6c6c2eb564e138f206b4cca1d57b4e978898..182b92f971a4d0ebcfeaaaf97bc065e9d3d308bb 100644 GIT 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z_#2v1xdqYo8f)ZH>Dx7|IStLVq8Vtm`k?=hc`CmAp1>;QWVQIj7>#k9XUR(*+gfLo zdpJzo^k2R%IqY?$l~r&|hLH;w-P`L_dn~>UOz$L4WV4NJ%i*e~qIBfBz$KYd(tUf? zJ|=^qB+N*ZQAF|il>8d6GcvtW3`#|)L0eM^)uk@%a((IlhCfrs`V_$)!`lw4RbunT z9p1pVK|GG}X~Qs!m1!Du!^r&k=}ml5bn9&5+tK~+?_$z#zM6j23m-J5WQ>DK$pQ}# z{d)HUZ4l#_af8=YV*dIF7(y|p%b&;WK-953CO(?y!fa6*lEidEq!n&6`T0c`t)HLf zzYg{o@r08ZKfJR^Ixs?z%0X2!*qyD7sqv8($a7(j&kE5Pzg04 +draft_59657_00054 DCTP C9H16N3O13P3 19.9 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O Too many requests or server is busy, retry later. +draft_59657_00162 NADP C21H28N7O17P3 17.985 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N Too many requests or server is busy, retry later. +draft_59657_00167 Oleoyl-CoA C39H68N7O17P3S 29.7 CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O Too many requests or server is busy, retry later. draft_59657_00180 Propionyl-CoA C24H40N7O17P3S 23.26 CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O Too many requests or server is busy, retry later. -draft_59657_00192 Succinyl-CoA C25H40N7O19P3S 22.66 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O Too many requests or server is busy, retry later. diff --git a/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv b/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv index b371500c2..2221aa363 100644 --- a/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv @@ -3,6 +3,7 @@ draft_59657_00001 1-(malonylamino)cyclopropane-1-carboxylic acid C7H9NO5 14.55 C draft_59657_00002 1-Aminocyclopropanecarboxylic acid C4H7NO2 1.54 C1CC1(C(=O)O)N InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) PAJPWUMXBYXFCZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) draft_59657_00003 2,3-dihydroxybenzoic acid C7H6O4 14.29 C1=CC(=C(C(=C1)O)O)C(=O)O InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) GLDQAMYCGOIJDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) draft_59657_00004 2'-Deoxycytidine 5'-monophosphate C9H14N3O7P 10.95 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17) NCMVOABPESMRCP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +draft_59657_00005 2-Phosphoglyceric-acid C3H7O7P 15.841 C(C(C(=O)O)OP(=O)(O)O)O InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) GXIURPTVHJPJLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) draft_59657_00006 2-phosphoglycolic acid C2H5O6P 2.73 C(C(=O)O)OP(=O)(O)O InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7) ASCFNMCAHFUBCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Alkyl phosphates (CHEMONTID:0003457) Monoalkyl phosphates (CHEMONTID:0003458) draft_59657_00007 2-phospholactic acid C3H7O6P 17.173 CC(C(=O)[O-])OP(=O)(O)[O-] InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-2 CSZRNWHGZPKNKY-UHFFFAOYSA-L draft_59657_00008 3alpha,7alpha,12alpha-Trihydroxycholestanoic acid C27H46O5 30.47 CC(CCCC(C)C(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32) CNWPIIOQKZNXBB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) @@ -51,7 +52,6 @@ draft_59657_00050 cyclic AMP C10H12N5O6P 12.96 C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N draft_59657_00051 Cysteineglutathione disulfide C13H22N4O8S2 7.51 C(CC(=O)NC(CSSCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25) BNRXZEPOHPEEAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) draft_59657_00052 dAMP C10H14N5O6P 13.13 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) KHWCHTKSEGGWEX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) draft_59657_00053 DATP C10H16N5O12P3 21.38 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19) SUYVUBYJARFZHO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) -draft_59657_00054 DCTP C9H16N3O13P3 19.9 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17) RGWHQCVHVJXOKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) draft_59657_00055 Deoxycholic acid 3-glucuronide C30H48O10 28.02 CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O)C InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38) NNEIBJNHWVDJBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) draft_59657_00056 D-Erythrose-4-phosphate C4H9O7P 10.144 C(C(C(C=O)O)O)OP(=O)(O)O InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10) NGHMDNPXVRFFGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) draft_59657_00057 D-Gluconic acid C6H12O7 8.568 C(C(C(C(C(C(=O)O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) RGHNJXZEOKUKBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) @@ -159,12 +159,10 @@ draft_59657_00158 N-Carboxymethyllysine C8H16N2O4 1.39 C(CCN)CC(C(=O)O)NCC(=O)O draft_59657_00159 N-acetyl aspartate C6H9NO5 15.973 CC(=O)NC(CC(=O)O)C(=O)O InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) OTCCIMWXFLJLIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) draft_59657_00160 Nicotinamide Adenine Dinucleotide C21H27N7O14P2 10.78 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37) BAWFJGJZGIEFAR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) draft_59657_00161 NADH C21H29N7O14P2 18.171 C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25) BOPGDPNILDQYTO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) -draft_59657_00162 NADP C21H28N7O17P3 17.985 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39) XJLXINKUBYWONI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) draft_59657_00163 NADPH C21H30N7O17P3 22.786 C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35) ACFIXJIJDZMPPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) draft_59657_00164 DL-3-Hydroxybutyric acid C4H8O3 9.76 CC(CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) WHBMMWSBFZVSSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) draft_59657_00165 Nicotinic acid adenine dinucleotide C21H26N6O15P2 14.7 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1 SENPVEZBRZQVST-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) draft_59657_00166 Nonanoic acid C9H18O2 27.12 CCCCCCCCC(=O)O InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) FBUKVWPVBMHYJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) -draft_59657_00167 Oleoyl-CoA C39H68N7O17P3S 29.7 CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54) XDUHQPOXLUAVEE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) draft_59657_00168 Orotic acid C5H4N2O4 10.486 C1=C(NC(=O)NC1=O)C(=O)O InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) PXQPEWDEAKTCGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) draft_59657_00169 Oxiglutathione C20H32N6O12S2 14.905 C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38) YPZRWBKMTBYPTK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) draft_59657_00170 Palmitic-acid C16H32O2 31.692 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) IPCSVZSSVZVIGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) @@ -188,6 +186,7 @@ draft_59657_00188 Stearic-acid C18H36O2 33.564 CCCCCCCCCCCCCCCCCC(=O)O InChI=1S/ draft_59657_00189 Stearoyl-Coa C39H70N7O17P3S 30.2 CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54) SIARJEKBADXQJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) draft_59657_00190 Suberic acid C8H14O4 16.28 C(CCCC(=O)O)CCC(=O)O InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) TYFQFVWCELRYAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) draft_59657_00191 Succinic-acid C4H6O4 14.065 C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) KDYFGRWQOYBRFD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +draft_59657_00192 Succinyl-CoA C25H40N7O19P3S 22.66 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42) VNOYUJKHFWYWIR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) draft_59657_00193 Taurine C2H7NO3S 1.49 C(CS(=O)(=O)O)N InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) XOAAWQZATWQOTB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfonic acids and derivatives (CHEMONTID:0004434) Organosulfonic acids and derivatives (CHEMONTID:0000270) Organosulfonic acids (CHEMONTID:0001179) NA (NA) draft_59657_00194 Taurochenodesoxycholic acid C26H45NO6S 28.3 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) BHTRKEVKTKCXOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) draft_59657_00195 Taurodeoxycholic Acid C26H45NO6S 28.3 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) AWDRATDZQPNJFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) diff --git a/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv b/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv index 07f08fdf0..8d587e775 100644 --- a/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv +++ b/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv @@ -1,15 +1,14 @@ id error -draft_59657_00006 14.967182589569056 -draft_59657_00049 5.7659460207593725 -draft_59657_00051 7.2562643077075055 -draft_59657_00067 4.846294355186076 -draft_59657_00079 4.333558838744283 -draft_59657_00105 4.086330720854839 -draft_59657_00113 4.372889036565422 -draft_59657_00155 9.124438479186622 -draft_59657_00172 7.417377383465432 -draft_59657_00173 7.479368642107856 -draft_59657_00175 4.576347004730856 -draft_59657_00182 9.281366576529766 -draft_59657_00190 5.073785050782082 -draft_59657_00204 9.757245386806085 +draft_59657_00006 13.064126652584259 +draft_59657_00007 7.390908801844368 +draft_59657_00049 5.199125364265793 +draft_59657_00051 7.797958983157409 +draft_59657_00067 5.384623814581351 +draft_59657_00079 4.987701794788124 +draft_59657_00135 4.976105343302423 +draft_59657_00155 7.035788582150076 +draft_59657_00172 5.328791258075842 +draft_59657_00173 6.671779474108616 +draft_59657_00177 5.698478848702342 +draft_59657_00182 8.945905145900008 +draft_59657_00204 9.406407789097942 From da70f3a88f09b07ff8e86e909b88088d422efcef Mon Sep 17 00:00:00 2001 From: Github Actions Date: Fri, 5 Sep 2025 12:18:15 +0000 Subject: [PATCH 06/10] Preprocessing draft_59657 --- ...ft_59657_descriptors_canonical_success.tsv | 6 ++-- ...7_fingerprints_ecfp6_canonical_success.tsv | 6 ++-- ...7_fingerprints_maccs_canonical_success.tsv | 6 ++-- ...fingerprints_pubchem_canonical_success.tsv | 6 ++-- .../draft_59657_report_canonical.pdf | Bin 16585 -> 16603 bytes .../draft_59657_report_isomeric.pdf | Bin 13587 -> 13587 bytes .../draft_59657_rtdata_canonical_failed.tsv | 6 ++-- .../draft_59657_rtdata_canonical_success.tsv | 6 ++-- .../draft_59657_validation_qspr_outliers.tsv | 28 ++++++++++-------- 9 files changed, 33 insertions(+), 31 deletions(-) diff --git a/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv b/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv index d03e4b028..1a0ebf786 100644 --- a/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv @@ -52,6 +52,7 @@ draft_59657_00050 11.998999999999992 30.97457056594856 -0.38596 draft_59657_00051 11.993370475471234 31.97307375315972 -0.3470974698853085 0.2777619436189474 3.817296102578173 11.48219613140399 0.6153846153846154 -4.9670000000000005 426.4684854771865 3 16 1.3499999999999996 3 15 26 2 49 0 0 -2.2752000000000012 5.176535040000005 95.8062 3 0 0 0 0 0 0 0 0 0 0 0 0.640102655489162 118 2216 33 51.47663943761653 1.9065422013932047 36.21533897264752 19.31596854812416 10.901988365633276 5.700439718141093 272.73999999999995 1 0.5 0 0 0 0 2.1894011410370733 9.960636473892022 0 5.5254885499721915 0 0 3.4682269536304156 0 0 0.08333333333333334 0.5814307369682192 0 0.33333333333333337 0 0 0 0 0 0 0 0 0 0 5 0 0 0 3 0 0 5 0 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 3 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27 14.921946740128558 13.75206611570248 0.6153846153846154 1602.14 0 552 20.98276318419594 12.539489015607167 11.353843594467403 7.584545974753168 4.188196058672964 3.2882697073191878 1.98156884747818 1.1925404746108432 15.42516325071278 9.420872251236625 7.1142677268394445 4.760518887545056 3.119447775214247 2.143917712126893 1.3354198187847106 0.8521549438862417 4.072273480793625 3.1409501226702865 4.018352810414207 1.0349662428586344 1.0798603690974946 1.1881310225096395 2.2373635395785567 0 0.5892556509887896 0 0.6388176595348001 0 0.06386648162452685 0 0 0 0 0 0 0 0 0 0 0 0 0 5 0 0 3 5 0 0 1622.4375464925233 1736.0227778665774 2060.832059383448 2105.7604714694894 2020.785121974514 46.891179566333506 39.12115086369915 47.2618443346525 51.29554445760085 52.67247530859699 1.0907456253632095 -0.4136752814555497 -0.20149717130423814 0.22686476186134052 -0.3089990566062259 7 12 31.120553999999995 54.165445999999974 draft_59657_00052 11.996249302535249 30.973762854431584 -0.41411737644809005 0.448906227299173 2.459730880868441 9.740561990667997 0.5 -3.4240000000000004 331.2222367520374 1 4 1.24 10 12 24 0 36 0 0 -2.8510000000000004 8.128201000000002 72.7372 2 3 2 2 1 0 0 2 1 0 0 0 0.5206480588177907 120 1089 32 44.507324249658254 2.0230601931662844 34.256075716987155 15.691758158844323 15.344543595903144 5.584962500721157 172.36999999999998 0.8333333333333334 0.45454545454545453 0 0 0 0 1.3961363206919677 8.352538003161289 0 5.580164617280154 0 0 1.7320508075688774 2.47281901280865 0.33333333333333337 0 1.040041911525952 0.25 1.1447142425533319 1.1905507889761497 0 0 0 0 0 0 0 0 0 2 0 0 2 3 0 0 0 1 2 0 0 1 0 0 0 0 0 0 0 3 0 0 1 0 3 1 2 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.84375 6.481481481481482 3.753086419753086 0.5 982.12 0.6363636363636364 406 15.90541291500631 10.34915520981396 10.54528466685803 7.81644355615634 6.497866405739932 4.998413950490742 3.785058671098827 2.5656162434448224 11.40471127261617 6.698750373727319 5.111843370308553 3.4300033679861404 2.372616247608061 1.4841730677617004 0.9050487395562758 0.5158501216064477 4.006555323026951 6.0003869097995555 7.719373736253289 1.2191943643791192 1.5491095537241082 1.6249620994127134 2.773646316368049 0.35355339059327373 0.3932286679177839 0 0.7308062829796702 0.022371868507134143 0.09422636840201226 0 0 0 0.19245008972987526 0.4670158567635358 0.7699511523337849 0 0 0.08442306901503684 0.14741823417942065 0.17336827969253427 0 0 2 1 0 2 3 0 0 1092.2744100047967 1319.3043779008617 1921.9593214127015 1726.8907158938848 1502.1829533973198 34.09712951991314 36.73119352787568 47.37486203330809 40.692455679788125 39.518529387164904 1.017569074254455 -0.7438481690723218 0.3329079153587665 -0.12809043195094588 0.1003392853785513 4 11 32.854898 40.87710200000001 draft_59657_00053 11.996249224309521 30.975766507741543 -0.4141354016297509 0.47079339439227075 2.009730556529335 9.747404070395199 0.5 -5.881999999999999 491.1820710851054 2 8 0.3599999999999999 13 16 32 0 46 0 0 -4.471600000000001 19.99520656000001 95.02080000000001 4 3 2 2 1 0 0 2 1 0 0 0 0.5805489156441297 164 2711 44 59.67398787216178 1.9891329290720594 56.53112259329678 31.22865961037975 15.346056397215941 6 285.04999999999995 0.875 0.4666666666666667 0 0 0 0 1.3961363206919677 8.352538003161289 0 5.580164617280154 0 0 6.086996275716011 8.409901783523775 1.7402021601905782 0 1.040041911525952 0.25 1.1447142425533319 1.1905507889761497 0 0 0 0 0 0 0 0 0 2 0 0 2 3 0 0 0 1 2 0 0 1 0 0 0 0 0 0 0 3 0 0 1 0 5 3 4 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 24.638671875 9.0944 6.515235457063712 0.5 1434.2 0.4666666666666667 747 22.319626477379405 13.763368772187052 15.227265182197497 9.70921050912271 9.337634559321494 5.591114798717803 4.468659266286535 2.893848345379275 15.27444373589959 8.943040471968555 6.886005300286531 4.359182640256159 3.0681351505678798 1.7069246223734182 1.0675492187156654 0.6068070426865049 5.670768885400049 11.722816435776139 13.388896340208463 1.610059854715265 2.194568022322191 2.094844966672468 5.187859878741145 0.8535533905932737 0.3932286679177839 0 1.122289166298701 0.06321712529012345 0.09422636840201226 0 0 0 0.19245008972987526 0.4670158567635358 0.7699511523337849 0 0 0.08442306901503684 0.14741823417942063 0.17336827969253427 0 0 2 1 0 2 3 0 0 1178.4277093192597 1423.0452999096897 2073.774422367762 1893.1257968350317 1723.0454896701046 58.04477133372893 64.21320610295766 81.96931806036966 81.915474542411 80.68822545001842 1.6988821398620557 -1.4170423986977172 1.1768520524100752 -1.1639168219157874 0.9537639537015222 6 17 55.74931200000001 54.28268800000001 +draft_59657_00054 11.996268538347316 30.975766195426864 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0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46.382716049382715 19.921875 14.473062381852552 0.6666666666666666 6184.28 0.2692307692307692 2328 39.07033885400645 24.05509831717564 24.556865455660706 17.168667449460337 13.20774569479651 9.811016640815067 6.5636370540885896 5.05579282545962 29.269629808958566 17.218781120963563 13.794844558847739 8.693569512328297 5.608065345839542 3.5059957808400295 1.9723713466282242 1.2585543890116033 10.198023170055796 15.69713738432038 21.12637194392678 3.4782691480888164 4.111727624149403 4.358401200674148 7.280302580288506 1.0576775358252053 1.008287990799199 0.11785113019775793 2.5907336725019645 0.26734127052205503 0.287541910034783 0.04564354645876384 0 0 0.17479246499677625 0.48223332700466665 0.8656219774962883 0 0 0.07422843462213273 0.1496096993836827 0.19695117343311505 0 0 5 1 0 9 6 0 1 2548.23937791119 2931.7992136778 4004.3558003868925 3921.8083405609445 3727.944999015839 90.76483015243662 92.21005610758067 119.80094011042107 121.06234812098492 126.07539462443353 2.469886198491589 -1.780413906839877 0.9797140971817169 -0.5112911271574416 0.23876686866838534 9 24 90.37627999999998 104.03572000000003 draft_59657_00181 11.99640043144253 15.998702757603624 -0.3497664715127662 0.29553116438563276 3.9659898528572226 7.757755598939586 0.6 -0.8270000000000002 129.11418275046472 0 1 1.5699999999999998 3 6 9 0 16 0 0 -0.6725999999999999 0.45239075999999984 28.162499999999998 1 1 0 1 0 0 0 1 0 0 0 0 0.5145587854698624 42 87 8 17.30097271600225 1.9223303017780278 10.253976833433377 7.296442351268933 2.957534482164447 4.169925001442312 66.4 0.6666666666666666 0.4 0 0 0 0 1 3.5327755290014426 0 1.6509636244473134 0 0 0.814325284978472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 1 0 0 2 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7.111111111111111 2.7222222222222223 1.7041420118343196 0.6 184.04 0.5555555555555556 68 6.8533711511285205 4.198377302757663 3.9223208363498174 2.678184157190876 1.856620697849194 1.1250757751840672 0.46461561670578394 0 4.755274007990405 2.721007038460605 1.9970125628523645 1.2933889822742293 0.7993116838186913 0.29115416915305703 0.08694193129332006 0 1.3896048410856587 1.4810294058350923 1.5398816434360698 0.36682784951649916 0.3832294108706945 0.22140420257355972 0.7886751345948129 0 0.16666666666666666 0 0.22693548393414198 0 0.018633899812498248 0 0 0 0.11785113019775793 0.18589251194173512 0.2041241452319315 0 0 0.07216878364870323 0.0655471743737911 0.04560021315863705 0 0 2 0 0 0 3 0 0 331.24561279003916 366.0629055214845 462.7680678730471 256.4361291132813 134.55422553125004 11.683387407899318 10.328639797758582 14.82275236354659 10.43529110266349 6.660459885662825 0.3798822604124763 -0.16960757438837332 -0.005452173560254344 0.0874124219227669 -0.21598193720186354 2 4 10.228449 16.973550999999997 draft_59657_00182 15.99322328923955 30.97525157873856 -0.2066390363084861 0.6540610812257489 1.678500000000001 2.909844110081014 0 -3.4760000000000004 173.9433577529858 0 2 0.47 9 5 8 0 9 0 0 -3.7223 13.855517290000002 15.5353 4 0 0 0 0 0 0 0 0 0 0 0 0.8925782373143938 42 88 6 16.04901695296637 1.7832241058851521 23.09803390593273 16.765927124746188 0 4 155.23000000000002 1 0.5 0 0 0 0 0 0 0 0 0 0 4.948154665398354 3.000000000000001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9 2.3195266272189348 8 8.09 0 52 7.707106781186548 3.7071067811865475 5.298097038856279 1.0606601717798212 1.590990257669732 0 0 0 2.567056981819638 1.095993248702382 0.40761431140641485 0.15015015015015015 0.03064927105584557 0 0 0 1.0606601717798212 3.5355339059327386 2.6516504294495538 0 0 0 3.121320343559643 0.7071067811865475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41.1571155 44.612711000000004 52.42902250000001 30.396015000000006 27.483806250000015 25.72211084935674 27.482012575081924 27.94404222677641 20.611509431311447 15.970221319868514 1.0558345532031033 -0.8992766589139353 0.7765246094455188 -0.7373956729785388 0.33223044584540296 0 7 22.624 12.873999999999999 draft_59657_00183 11.996218911045105 15.999292820368337 -0.4149189648085461 0.27557829352860125 4.010603292504858 9.719281876229584 0.5 -2.3519999999999994 254.2827904546698 0 8 2.12 7 11 18 1 36 0 0 -0.5157999999999996 0.2660496399999996 69.423 1 1 1 1 1 0 0 1 0 0 0 0 0.40869384244983487 82 706 23 35.05204298108102 1.947335721171168 15.609926027226983 9.697187663968279 5.912738363258714 5.169925001442312 103.86 1 0.5 0 0 0 0 9.254338859976999 9.998553590143597 0 1.537788070959005 0 0 0.8543209229960416 0 0 0 0 0.16666666666666669 0 0 0 0 0 0 0 0 0 0 0 5 0 1 2 1 0 0 1 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.055555555555557 8.226843100189036 4.8979591836734695 0.5 990.06 0.2777777777777778 289 13.54360559544051 8.595754112725151 7.083618641835127 5.75299541357938 3.9060425550280202 2.5612594850742347 1.6420649527947344 0.9009140139907015 10.08042261930847 5.826271217014115 4.117651994773416 2.851641740987034 1.7986544721370417 1.0513715500920535 0.5782129968322134 0.31504036426264087 2.6854199493654756 3.1002754169174396 3.2492849639383445 0.8677386844536475 1.020109693347204 0.9149442432501781 1.0384516905501369 0 0.37178502388347023 0 0.4154353915389611 0 0.08014374919872838 0 0 0 0.09622504486493763 0.2041241452319315 0.3285328532178296 0 0 0.037267799624996496 0.07422120181506975 0.08826604822886035 0 0 2 4 0 2 4 0 0 924.7611211819421 1026.76041664761 1303.4758292650429 1173.224434223938 940.9460101865697 21.817836744716743 19.993095641252037 26.266110476334322 26.87457816315761 21.989099683421404 0.544384776745316 -0.220285967812935 -0.1957064793057338 0.23049745037510674 -0.00559485103210823 3 6 22.913725999999997 38.53027399999999 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv index 4b3f8dedb..c3486ed86 100644 --- a/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv @@ -52,6 +52,7 @@ draft_59657_00050 4,15,19,32,56,65,89,124,134,139,146,163,172,192,238,252,269,28 draft_59657_00051 14,20,80,94,107,118,128,141,145,153,159,207,209,231,242,250,257,270,284,285,299,327,340,348,366,403,440,480,481,508,516,530,541,552,563,575,626,627,635,662,673,690,692,727,739,757,871,915,917,927,984,1005 draft_59657_00052 15,19,54,56,57,65,89,122,134,139,153,161,172,266,318,319,347,349,361,405,422,436,445,446,452,461,481,486,508,524,525,555,558,566,580,584,588,625,626,629,678,690,692,693,728,743,755,760,763,783,784,791,836,850,887,920,930,936,954,960,964,968,974,975,1019 draft_59657_00053 15,19,54,56,57,65,79,89,122,134,139,150,153,161,172,269,300,318,319,347,349,361,364,405,422,436,445,446,452,461,475,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,672,678,690,692,728,755,760,763,783,784,787,791,836,850,887,900,920,930,936,954,960,964,968,974,975,1019 +draft_59657_00054 15,42,54,57,79,89,122,134,139,150,153,161,228,245,269,300,347,364,405,446,452,460,461,465,475,481,492,508,523,524,555,560,566,588,596,600,615,626,632,657,672,692,716,763,765,776,784,787,791,833,836,850,887,900,920,928,930,936,952,954,964,968,974,1019 draft_59657_00055 8,15,20,26,44,60,89,94,146,153,159,161,170,198,207,222,229,231,243,260,261,285,325,330,343,347,363,379,381,414,425,435,453,461,480,489,492,499,508,530,562,566,603,606,609,613,618,623,626,635,651,670,674,677,686,712,719,726,727,752,758,769,772,790,793,795,802,804,806,807,822,851,872,873,883,934,936,948,949,952,964,971,974,983,995,1006,1009,1016,1022 draft_59657_00056 4,57,153,187,207,266,278,292,341,347,390,437,508,588,626,684,692,704,745,757,763,821,850,859,914,936,954 draft_59657_00057 20,94,107,153,207,326,378,390,419,483,508,538,542,576,626,697,704,726,727,794,874,936,992 @@ -105,8 +106,6 @@ draft_59657_00104 15,17,20,26,60,89,94,110,119,153,207,220,222,228,231,261,285,2 draft_59657_00105 20,94,96,99,134,153,158,272,372,383,389,457,479,480,487,503,508,522,530,550,603,626,654,662,714,727,752,762,777,778,786,797,812,813,881,893,896,940,968 draft_59657_00106 22,24,31,49,57,89,140,167,212,227,243,323,347,467,508,588,599,612,626,667,692,719,809,883,936,954 draft_59657_00107 7,19,24,49,57,89,138,299,347,467,508,562,626,678,719,744,833,872,877,883,936,954,962 -draft_59657_00108 7,19,24,49,57,89,167,212,347,467,508,562,588,599,626,692,719,883,936,951,954,962 -draft_59657_00109 7,19,24,49,57,89,167,212,347,467,508,562,588,599,626,692,719,883,936,951,954,962 draft_59657_00110 20,94,107,134,153,207,212,232,390,458,480,508,511,542,568,602,626,727,813,889,909,936 draft_59657_00111 20,21,26,57,58,79,115,121,153,220,269,347,348,364,430,440,472,492,508,530,566,588,626,683,692,762,763,902,948,954,977 draft_59657_00112 20,57,79,120,121,146,153,167,269,346,347,364,430,492,507,508,566,588,626,663,692,698,741,757,762,763,850,912,948,954 @@ -142,7 +141,6 @@ draft_59657_00141 20,52,64,94,96,107,118,134,141,153,182,207,272,372,383,389,407 draft_59657_00142 20,52,72,94,107,118,134,141,153,182,207,270,281,424,481,508,550,558,620,626,635,640,676,697,727,733,819,947,968,970,989 draft_59657_00143 20,94,107,141,199,207,241,406,481,508,544,626,727,750,802,948 draft_59657_00144 20,94,126,147,153,257,480,508,626,727 -draft_59657_00145 19,20,24,34,46,54,56,57,65,80,86,89,94,108,124,126,134,139,144,153,159,163,167,172,192,204,207,257,262,269,270,298,300,306,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,480,481,486,492,493,508,511,516,524,525,529,530,532,533,535,548,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,642,678,690,692,705,719,720,727,728,750,751,755,763,766,783,789,791,831,870,887,889,900,910,914,915,917,919,929,936,948,954,959,960,963,968,974,975,977,997 draft_59657_00146 24,32,57,73,74,89,132,138,153,170,242,311,326,327,330,339,346,347,369,435,461,508,562,626,660,719,744,787,791,872,877,936,954,974,988 draft_59657_00147 57,108,153,207,263,266,274,278,292,347,390,487,508,538,559,588,626,684,692,704,726,757,763,775,821,850,859,914,933,936,954,960 draft_59657_00148 14,20,94,107,118,141,153,156,207,231,247,250,262,451,461,481,494,495,508,626,635,705,727,895,921,948 @@ -159,6 +157,7 @@ draft_59657_00158 20,77,94,107,128,153,178,192,207,225,231,424,436,458,480,481,5 draft_59657_00159 20,94,107,134,153,167,207,341,480,508,511,516,522,602,626,673,727,739,742,762,797,902,948,960 draft_59657_00160 19,20,44,54,56,57,65,71,89,123,124,125,134,138,139,153,163,165,172,192,210,235,256,267,269,300,302,319,341,347,357,361,364,369,374,392,396,405,406,412,422,432,436,445,454,459,461,464,480,481,486,487,492,508,524,525,543,550,555,558,566,580,599,600,612,625,626,627,629,638,678,680,689,690,692,699,719,725,727,728,755,763,783,785,791,810,823,843,846,871,877,881,887,897,898,899,918,919,936,948,954,959,960,963,965,968,974,975 draft_59657_00161 5,15,19,20,44,54,56,57,65,89,124,134,139,153,163,165,172,192,194,200,240,256,269,300,302,319,340,341,347,364,369,374,405,412,422,432,436,461,464,465,475,479,481,486,492,508,509,524,525,531,539,555,558,566,580,600,603,625,626,629,633,638,655,657,678,680,687,690,692,707,719,723,727,728,733,755,763,783,785,791,793,810,842,847,887,900,905,918,919,936,954,959,960,968,974,975 +draft_59657_00162 10,19,20,24,44,54,56,57,65,71,89,123,125,127,134,138,139,153,165,167,172,176,192,210,235,267,269,300,319,336,341,347,357,361,364,369,374,392,395,396,405,406,422,432,436,445,454,459,461,464,467,480,481,486,487,492,508,524,525,543,550,555,558,566,569,580,588,599,600,612,625,626,627,629,678,689,690,692,699,717,719,725,727,728,755,763,766,783,785,791,798,810,823,843,846,871,877,881,887,897,898,899,918,919,936,948,954,959,960,963,965,968,974,975 draft_59657_00163 5,10,15,19,20,24,54,56,57,65,89,127,134,139,153,165,167,172,176,192,194,200,240,256,269,300,302,319,336,340,341,347,364,369,374,395,405,422,432,436,461,464,465,467,475,479,481,486,492,508,509,524,525,531,539,555,558,566,569,580,588,599,600,603,625,626,629,633,655,657,678,680,687,690,692,707,717,719,723,727,728,733,755,763,766,783,785,791,793,798,810,842,847,887,900,905,918,919,936,954,959,960,968,974,975 draft_59657_00164 20,94,134,153,207,213,277,390,480,508,511,626,661,727,802,948 draft_59657_00165 19,20,44,54,56,57,65,71,89,94,124,125,134,139,153,163,165,169,172,173,192,235,256,269,300,302,319,347,357,361,364,369,374,392,396,405,412,422,436,456,461,464,475,480,481,486,487,492,508,524,525,543,550,555,558,566,580,599,600,603,612,614,625,626,627,629,638,678,680,689,690,692,699,719,725,727,728,755,763,783,785,791,810,843,887,897,898,900,918,919,936,948,954,959,960,967,968,974,975,978 @@ -175,6 +174,7 @@ draft_59657_00176 57,108,153,207,266,278,292,347,390,472,508,538,548,559,588,626 draft_59657_00177 20,57,94,144,153,154,223,259,280,341,355,421,480,481,508,553,596,603,626,670,692,697,704,727,780,783,880,915,916,948,954 draft_59657_00178 20,57,58,94,115,172,347,454,508,539,588,626,692,712,719,727,779,872,954,995 draft_59657_00179 20,57,94,107,118,141,153,199,207,244,266,292,320,347,481,508,512,588,626,635,692,727,757,763,894,954 +draft_59657_00180 19,20,24,34,46,54,56,57,65,80,86,89,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,294,298,300,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,642,672,678,690,692,705,719,720,727,728,751,755,763,766,783,789,791,831,835,856,870,887,889,900,914,915,917,919,929,936,948,954,959,960,963,968,974,975,977,994,997 draft_59657_00181 15,20,89,94,106,134,163,201,245,264,474,508,527,554,584,590,626,662,677,727,772,1022 draft_59657_00182 57,81,138,269,347,508,645,872,877,954 draft_59657_00183 20,67,94,107,118,134,141,148,151,153,165,185,207,225,231,250,251,278,319,326,349,350,420,441,481,508,524,552,558,626,632,635,658,679,727,740,748,778,806,821,850,858,903,944,955,968,994 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv index a85227b32..40dce7a49 100644 --- a/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv @@ -52,6 +52,7 @@ draft_59657_00050 29,38,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96 draft_59657_00051 14,54,67,79,82,84,88,90,91,92,95,100,104,110,111,117,123,124,128,129,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 draft_59657_00052 29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,96,97,98,102,104,105,106,109,110,111,112,117,120,121,122,124,126,127,128,129,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 draft_59657_00053 29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,96,97,98,102,104,105,106,109,110,111,112,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +draft_59657_00054 29,37,38,43,48,53,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 draft_59657_00055 53,54,57,66,72,89,90,91,96,98,104,105,108,112,115,116,118,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 draft_59657_00056 29,43,48,54,69,72,89,90,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 draft_59657_00057 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 @@ -105,8 +106,6 @@ draft_59657_00104 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,13 draft_59657_00105 65,83,90,91,96,104,105,121,123,131,132,137,139,147,151,154,155,156,157,159,161,162,163,164,165 draft_59657_00106 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,136,139,140,143,146,148,150,152,157,159,163,164,165 draft_59657_00107 29,48,49,53,54,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 -draft_59657_00108 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 -draft_59657_00109 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 draft_59657_00110 53,54,72,89,90,91,104,123,131,132,136,139,140,146,152,154,155,157,159,164 draft_59657_00111 29,34,43,48,50,53,69,76,89,90,91,99,102,106,109,112,115,116,124,126,130,131,132,136,139,140,146,147,148,153,155,157,159,160,164 draft_59657_00112 29,43,48,50,53,69,74,76,89,90,99,102,106,109,112,116,124,126,130,131,136,139,140,146,148,149,153,155,157,159,160,164 @@ -142,7 +141,6 @@ draft_59657_00141 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,15 draft_59657_00142 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 draft_59657_00143 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 draft_59657_00144 53,89,104,123,131,132,136,139,140,146,154,155,157,159,164 -draft_59657_00145 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00146 29,48,49,53,54,57,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 draft_59657_00147 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 draft_59657_00148 51,54,60,61,67,73,84,86,88,90,91,93,95,102,104,111,115,116,123,124,131,132,136,139,146,147,148,151,153,154,155,156,157,158,159,160,161,164 @@ -159,6 +157,7 @@ draft_59657_00158 54,82,84,90,91,95,100,104,111,118,123,128,129,131,132,136,138, draft_59657_00159 53,54,90,92,95,97,104,108,110,111,117,123,131,132,136,139,140,146,151,154,155,156,157,158,159,160,161,164 draft_59657_00160 29,38,48,49,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 draft_59657_00161 29,38,45,48,50,53,54,57,62,65,69,72,75,76,77,79,80,83,84,85,89,90,91,92,95,96,97,98,99,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +draft_59657_00162 29,38,43,48,49,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 draft_59657_00163 29,38,43,45,48,50,53,54,57,62,65,69,72,75,76,77,79,80,83,84,85,89,90,91,92,95,96,97,98,99,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 draft_59657_00164 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 draft_59657_00165 29,38,48,49,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,123,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 @@ -175,6 +174,7 @@ draft_59657_00176 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130, draft_59657_00177 25,29,43,48,53,69,77,78,84,85,86,90,93,94,95,97,100,102,104,106,112,115,117,119,122,123,124,130,131,132,136,139,140,142,146,148,151,153,154,155,156,157,158,159,160,161,164 draft_59657_00178 29,34,43,48,69,72,76,99,102,106,112,123,124,126,130,131,136,139,140,146,148,152,154,157,159,164 draft_59657_00179 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +draft_59657_00180 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00181 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 draft_59657_00182 29,48,49,89,102,106,112,124,126,130,136,140,146,148,159,164 draft_59657_00183 54,65,75,82,83,84,85,90,91,95,96,100,104,109,111,118,121,122,123,128,129,131,136,137,138,139,140,142,144,146,147,148,150,151,153,154,155,156,157,158,159,161,162,164,165 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv index ee1e0eb89..e08908459 100644 --- a/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv @@ -52,6 +52,7 @@ draft_59657_00050 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182, draft_59657_00051 10,11,12,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 draft_59657_00052 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 draft_59657_00053 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +draft_59657_00054 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 draft_59657_00055 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 draft_59657_00056 10,11,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,618,638,640,643,664,687 draft_59657_00057 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 @@ -105,8 +106,6 @@ draft_59657_00104 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,2 draft_59657_00105 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 draft_59657_00106 10,11,19,20,21,22,31,32,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 draft_59657_00107 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 -draft_59657_00108 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 -draft_59657_00109 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 draft_59657_00110 10,11,19,20,21,284,285,287,309,333,334,336,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 draft_59657_00111 10,11,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,442,447,457,491,557,600,638,642 draft_59657_00112 10,11,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,435,442,447,457,525,574,600,620 @@ -142,7 +141,6 @@ draft_59657_00141 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,2 draft_59657_00142 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 draft_59657_00143 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 draft_59657_00144 10,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,582,589,618,640,643 -draft_59657_00145 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 draft_59657_00146 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 draft_59657_00147 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 draft_59657_00148 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,415,421,441,444,453,458,466,508,529,536,537,567,580,587,618,638,644 @@ -159,6 +157,7 @@ draft_59657_00158 10,11,12,15,16,19,20,21,284,285,286,287,300,309,333,339,341,34 draft_59657_00159 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,581,603,614,618,638,639,644,646,647,657,660,682,687,688 draft_59657_00160 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 draft_59657_00161 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +draft_59657_00162 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 draft_59657_00163 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 draft_59657_00164 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 draft_59657_00165 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,441,442,443,444,446,447,448,450,451,453,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,549,550,553,554,556,557,561,565,567,568,570,571,572,573,574,575,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,620,622,624,625,629,634,635,637,638,639,640,641,642,655,656,657,658,660,661,663,664,665,666,668,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 @@ -175,6 +174,7 @@ draft_59657_00176 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,3 draft_59657_00177 10,11,15,16,19,20,21,31,284,285,286,287,300,305,309,315,345,346,352,353,366,375,376,381,391,392,394,407,412,419,421,426,441,444,451,453,457,520,537,541,561,567,597,603,655,660 draft_59657_00178 10,19,20,21,31,284,285,287,309,315,333,342,345,353,381,407,408,412,417,421,426,441,442,444,447,453,457,463,538,554,568,574,664,668,673 draft_59657_00179 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 +draft_59657_00180 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 draft_59657_00181 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 draft_59657_00182 19,20,21,31,32,315,412,426,457 draft_59657_00183 10,11,12,15,16,19,20,21,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,347,352,353,356,358,359,366,367,371,372,377,381,385,388,391,392,394,397,398,404,407,417,419,421,432,435,437,438,441,442,443,444,447,449,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,522,524,525,529,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,572,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,620,624,629,634,635,638,641,642,644,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,690,692,693,696,703,704,708 diff --git a/processed_data/draft_59657/draft_59657_report_canonical.pdf b/processed_data/draft_59657/draft_59657_report_canonical.pdf index 182b92f971a4d0ebcfeaaaf97bc065e9d3d308bb..a93865a2bbe17ef4ada3c92130549d5a8327708d 100644 GIT binary patch delta 10969 zcmb7}byQp1_NZH|cyV`kcM24j;!xaz7AfwwTZ+586f5pt3KS?Vp}4yg4N}}*=soAW z`@8qOG2Y7`J2P{CYp$8KcShEi419dP@bP)9zzbeZE>3=K!8kG8e?tA`=e!A{=rn-7 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index 95b36e60b22b937903a696428b282204ea39a76f..94de34104b513485af2a2c0f45bf76d5028e8dce 100644 GIT binary patch delta 29 ecmbQ7H92d71-q%Ck)gSX;Y52;7;|Iv4if-_3J7=r delta 29 ecmbQ7H92d71-pr%iGii55')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) draft_59657_00161 NADH C21H29N7O14P2 18.171 C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25) BOPGDPNILDQYTO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +draft_59657_00162 NADP C21H28N7O17P3 17.985 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39) XJLXINKUBYWONI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) draft_59657_00163 NADPH C21H30N7O17P3 22.786 C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35) ACFIXJIJDZMPPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) draft_59657_00164 DL-3-Hydroxybutyric acid C4H8O3 9.76 CC(CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) WHBMMWSBFZVSSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) draft_59657_00165 Nicotinic acid adenine dinucleotide C21H26N6O15P2 14.7 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1 SENPVEZBRZQVST-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) @@ -175,6 +174,7 @@ draft_59657_00176 Pentose-phosphate C5H11O8P 10.565 C(C(C(C(C=O)O)O)O)OP(=O)(O)O draft_59657_00177 Phosphocreatine C4H10N3O5P 15.167 CN(CC(=O)O)C(=NP(=O)(O)O)N InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) DRBBFCLWYRJSJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) draft_59657_00178 Phosphoenolpyruvic-acid C3H5O6P 17.182 C=C(C(=O)O)OP(=O)(O)O InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) DTBNBXWJWCWCIK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) NA (NA) NA (NA) draft_59657_00179 Phosphoserine C3H8NO6P 10.682 C(C(C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) BZQFBWGGLXLEPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00180 Propionyl-CoA C24H40N7O17P3S 23.26 CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39) QAQREVBBADEHPA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) draft_59657_00181 Pyroglutamic acid C5H7NO3 9.27 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) ODHCTXKNWHHXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) draft_59657_00182 Pyrophosphate H4P2O7 16.64 [O-]P(=O)([O-])OP(=O)([O-])[O-] InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4 XPPKVPWEQAFLFU-UHFFFAOYSA-J Inorganic compounds (CHEMONTID:0000001) Homogeneous non-metal compounds (CHEMONTID:0000423) Non-metal oxoanionic compounds (CHEMONTID:0000435) Non-metal pyrophosphates (CHEMONTID:0001074) NA (NA) NA (NA) draft_59657_00183 Pyrraline C12H18N2O4 8.93 C1=C(N(C(=C1)C=O)CCCCC(C(=O)O)N)CO InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18) VTYFITADLSVOAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) diff --git a/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv b/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv index 8d587e775..6faf9658b 100644 --- a/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv +++ b/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv @@ -1,14 +1,16 @@ id error -draft_59657_00006 13.064126652584259 -draft_59657_00007 7.390908801844368 -draft_59657_00049 5.199125364265793 -draft_59657_00051 7.797958983157409 -draft_59657_00067 5.384623814581351 -draft_59657_00079 4.987701794788124 -draft_59657_00135 4.976105343302423 -draft_59657_00155 7.035788582150076 -draft_59657_00172 5.328791258075842 -draft_59657_00173 6.671779474108616 -draft_59657_00177 5.698478848702342 -draft_59657_00182 8.945905145900008 -draft_59657_00204 9.406407789097942 +draft_59657_00006 14.444575721777053 +draft_59657_00007 4.874432903274153 +draft_59657_00013 5.881329894082759 +draft_59657_00049 6.435279809490794 +draft_59657_00051 6.825072184376857 +draft_59657_00067 4.303633158305214 +draft_59657_00105 4.572303053562182 +draft_59657_00123 3.8894423128372804 +draft_59657_00135 4.886854868357979 +draft_59657_00155 9.844227475023217 +draft_59657_00172 6.350760910711831 +draft_59657_00173 6.959288648140204 +draft_59657_00175 4.12493694644467 +draft_59657_00204 8.58308291124175 +draft_59657_00208 3.943502085591966 From 1a5adfd8ca9ce56ba31960044058748659f9f13b Mon Sep 17 00:00:00 2001 From: Github Actions Date: Tue, 9 Sep 2025 10:04:36 +0000 Subject: [PATCH 07/10] Preprocessing draft_59657 --- ...ft_59657_descriptors_canonical_success.tsv | 11 ++----- ...7_fingerprints_ecfp6_canonical_success.tsv | 11 ++----- ...7_fingerprints_maccs_canonical_success.tsv | 11 ++----- ...fingerprints_pubchem_canonical_success.tsv | 11 ++----- .../draft_59657_report_canonical.pdf | Bin 16603 -> 16581 bytes .../draft_59657_report_isomeric.pdf | Bin 13587 -> 13587 bytes .../draft_59657_rtdata_canonical_failed.tsv | 11 +++++-- .../draft_59657_rtdata_canonical_success.tsv | 11 ++----- .../draft_59657_validation_qspr_outliers.tsv | 28 ++++++++---------- 9 files changed, 36 insertions(+), 58 deletions(-) diff --git a/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv b/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv index 1a0ebf786..7b4b9c49b 100644 --- a/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv @@ -15,11 +15,9 @@ draft_59657_00013 11.996151375207226 16.00082366741853 -0.34975 draft_59657_00014 11.998999999999992 30.974570323565096 -0.388490448910792 0.46474032983575053 2.42339850165891 8.062025659665661 0.8333333333333334 -4.968 276.13545608615726 1 7 0.9100000000000001 5 10 16 0 30 0 0 -3.541600000000001 12.54293056000001 49.48790000000001 3 0 0 0 0 0 0 0 0 0 0 0 0.7056978851340624 78 566 22 31.558422171130953 1.856377774772409 27.74606854561413 24.5451735689239 0 5 194.79 0.8 0.4444444444444444 0 0 0 0 0 1.9192597481868876 0 5.6762400186093895 0 0 7.251001765089396 2.410271701914836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 4 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 2 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17 6.805293005671078 6.479338842975206 0.8333333333333334 569.11 0 223 13.800964908321225 7.559236629528225 7.897986395613264 4.957503909440372 2.527731442059372 1.6159509224362132 0.7768803401634073 0.33563621579596564 8.542903953050372 4.5944219111628986 3.4282539624333968 1.855653830564884 0.9193664105091107 0.4782108306682398 0.20964003471422876 0.08387572646005932 3.7419129496548704 4.010253339594993 5.08313745169386 0.8118871191887894 0.7063554953578493 0.6788624675663583 2.707046034698296 0.35355339059327373 0.5507550754400519 0 0.6144314378247017 0.022371868507134143 0.08229206024159605 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 4 0 0 521.1789367635461 574.8936737946703 727.7608312227286 710.5567624442446 574.0651739483644 30.39510415569452 28.065650127468903 33.653134620076194 32.21075756166782 30.207356143746985 1.042657399047882 -0.452569861104513 -0.04298540111480051 0.02013706855578297 -0.09759042767204357 7 10 25.523691000000007 30.878308999999984 draft_59657_00015 11.996268633715415 15.998710165432474 -0.4141170278907919 0.2589037824087979 4.946222958528707 9.613515673096632 0.4444444444444444 -2.3120000000000003 239.23158368871546 0 2 1.5700000000000003 11 10 18 0 30 0 0 -1.969800000000001 3.880112040000004 58.50110000000001 0 2 1 1 1 0 0 0 2 0 0 0 0.5534461815230557 88 504 27 33.90068943632877 1.9941582021369864 22.269665280006542 7.44642887604168 14.823236403964858 5.169925001442312 132.32999999999998 0.8 0.4444444444444444 0 0.25 1.9175157240504672 0 0 2.8232671240068745 0 7.87963742121468 0 0 0.5984084805885755 0 0 0 1.3374806099528442 0 2.1822472719434427 0 0 0 0 0 0 0 0 1 0 1 0 0 0 2 0 0 1 3 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.432098765432098 5.325443786982248 2.879706152433425 0.4444444444444444 689.08 0.5882352941176471 238 12.576985790260121 7.986071002992368 7.654060263636854 6.09397309023946 4.736074494959801 3.627533418656929 2.575622351164997 1.7622131201215676 9.136260261219121 5.0600897686253035 3.790516544855764 2.4039477153272513 1.5179328988719472 0.9525485326969035 0.5180996242394409 0.3021606471587229 3.363460211409073 4.699039022435623 6.445006635270158 0.910432733685558 1.0318205357302166 1.1073590696900986 1.519576914874825 0 0.4529415612037277 0 0.5422780482872693 0 0.08081444598757587 0 0 0 0 0.12359693729953272 0.3163584738072571 0 0 0 0.03373966023542606 0.057143710109180096 0 0 2 2 0 2 2 0 0 1004.5136099491883 1172.1951503217163 1639.649536715652 1622.747145688293 1235.813552658691 21.123308613005243 20.491913330021706 30.983298153278923 33.11743041779045 27.4806361183664 0.5969017224778187 -0.26124735141541494 -0.115483293288842 -0.011793524710188782 0.21564400506910464 5 8 18.469691 32.414309 draft_59657_00016 11.996461400331555 15.998700913786488 -0.35094689154666403 0.28554112613203164 3.604804826808884 6.313006029367447 0.5 -0.0340000000000001 102.08880289281494 0 2 1.5699999999999998 2 5 6 0 13 0 0 -0.4589000000000004 0.2105892100000004 22.538899999999998 1 0 0 0 0 0 0 0 0 0 0 0 0.5328736377415496 26 48 4 12.5091624342836 1.787023204897657 7.061166056683572 7.061166056683572 0 3.584962500721156 54.370000000000005 1 0.5 0 0.4999999999999999 1.1547005383792517 0 0 2 0 0.4999999999999999 0 0 0.944940787421155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 3.061224489795918 6 0.5 102.03 0 38 5.8618073195657985 3.1258976576862296 3.02339596063022 0.9428090415820635 0.9428090415820635 0 0 0 3.9708169576142316 1.8389618694003895 1.2725303416426017 0.4001712040982528 0.21296336892074733 0 0 0 0.47140452079103173 0.9428090415820635 0.23570226039551587 0.10444364486709837 0.107188661903598 0.013176156917368247 0.8164965809277261 0 0 0 0.20888728973419673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 174.07449442187504 165.7596739687501 170.80628236718752 93.45270728125004 68.20877367187501 9.323407106622838 6.996275931397696 9.102836944071207 4.996275931397696 6.2131220253470225 0.3330679800254954 -0.08566520864018326 -0.03743079797367558 -0.13525645019520688 0.09181846679631797 1 3 8.475242 13.446757999999999 -draft_59657_00017 11.996129109769551 31.9720768039958 -0.4054990125385055 0.4624092854245673 2.7037535384539986 9.913737505919885 0.64 -6.974999999999999 851.6096086012702 4 24 1.02 10 30 56 0 94 0 0 -5.675799999999999 32.214705639999984 183.10879999999997 4 3 2 2 1 0 0 2 1 0 0 0 0.5077329922083222 278 15484 81 106.27149156916704 1.9679905846142045 81.18470091199092 46.89206977589046 21.28908965598636 6.807354922057605 432.15000000000003 0.9333333333333333 0.4827586206896552 0.3914867641168864 3.1555596169442097 3.605783627152884 1.244739800049365 4.169672195566569 13.267327044049013 1.3875477809982821 8.57302020443914 1.6215215004699417 0 8.110743444450142 9.881683501286286 2.520152510381491 0 0.8005504736436972 0.25 1.1310120606798868 0.9503113136252107 0 0 0 0 0 0 0 3 0 7 0 0 2 5 0 0 4 1 2 1 0 1 0 0 2 0 0 0 0 3 0 0 1 0 6 7 5 0 0 0 0 0 0 0 0 0 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48.369260204081634 20.803019306140225 15.607062019013128 0.64 6354.29 0.25925925925925924 2511 40.64768912319607 24.910940364832207 25.778166275709708 17.345517472254873 13.926210533886705 9.985714667246516 6.687167213238166 5.148739081430486 30.177878099422426 17.569351875602223 14.32008296667372 8.653839856678823 5.861498501708163 3.613335714290924 2.07069210818891 1.3077147697919462 10.311716962523171 16.346566629681732 21.58558776722265 3.4620495840892014 4.291551493819829 4.5008069368283286 7.688550870752368 1.0576775358252053 1.0082879907991993 0.11785113019775793 2.7350712397993715 0.26734127052205503 0.287541910034783 0.04564354645876384 0 0 0.17479246499677625 0.4822333270046666 0.8656219774962882 0 0 0.07422843462213273 0.1496096993836827 0.19695117343311505 0 0 5 2 0 9 6 0 1 2642.5240243443445 3039.7446425785356 4149.921756853878 4051.3523405238834 3900.68348766209 93.53929918797758 94.54214808471323 123.46512406468625 123.39444009811749 135.40814029331236 2.605709236679879 -1.780866001715192 0.9323986756901026 -0.6043615689481725 0.33750989571570106 9 25 91.33427999999998 106.59772000000005 draft_59657_00018 11.99613695802284 31.97207663940868 -0.40549406372315466 0.4623889375086488 2.7037542974576043 9.913734131895254 0.6521739130434783 -7.020999999999999 809.5728503724733 4 22 0.9099999999999997 10 28 53 0 89 0 0 -5.446799999999994 29.667630239999937 173.21359999999999 4 3 2 2 1 0 0 2 1 0 0 0 0.5129981189125365 264 12783 77 100.44917317544059 1.969591630890992 78.6082889091762 44.40333277671952 21.27898897692176 6.7279204545632 415.08000000000004 0.9285714285714286 0.48148148148148145 0.43067436424814404 2.9452077042777702 3.376394412019838 1.3103706971044482 3.386339682867378 11.55413907736213 1.3319679050915114 8.150781507571937 1.564509573479569 0 7.5606997585058435 10.006172637233158 2.520152510381491 0 0.8005504736436972 0.25 1.1310120606798868 0.9503113136252107 0 0 0 0 0 0 0 3 0 6 0 0 2 5 0 0 3 1 2 1 0 1 0 0 2 0 0 0 0 3 0 0 1 0 6 6 5 0 0 0 0 0 0 0 0 0 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45.38981844072624 19.235699407146292 14.222222222222221 0.6521739130434783 5731.28 0.27450980392156865 2206 38.363232072819905 23.517093514714855 24.437292299791658 16.556295013764547 13.063408127499107 9.708954568199097 6.485982749707076 5.038533927027402 28.562523027772016 16.658120949183743 13.68043747999257 8.243045727182995 5.391558994893431 3.334329363344813 1.8865381378806159 1.2294340248685376 9.993899024823868 15.552799817022974 21.024309871310805 3.3532691480888155 4.023339276501086 4.288318679201672 7.399875736157555 1.0576775358252053 1.008287990799199 0.11785113019775793 2.663956977205328 0.26734127052205503 0.287541910034783 0.04564354645876384 0 0 0.17479246499677625 0.48223332700466665 0.8656219774962883 0 0 0.07422843462213273 0.1496096993836827 0.19695117343311505 0 0 5 1 0 9 5 0 1 2474.488399929779 2852.728893948102 3914.9550699137326 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0.8571428571428571 0.46153846153846156 0 2.2406732477028206 0.08333333333333334 0 17.158645119421905 2.2406732477028206 0 0 0 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 11 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15 12.071428571428571 14 0.9230769230769231 1390.02 0 279 11.355524862241651 7.270055610029663 5.364502500051629 3.135027805014831 2.040022724837728 1.3175139025074154 0.843234667122227 0.5337569512537077 10.133636479015847 6.488391114761733 4.325719058562817 2.744195557380866 1.7636625922293712 1.1220977786904331 0.7050546008180487 0.43604888934521646 0.2886751345948129 0.20412414523193154 0.14433756729740646 0.04564354645876384 0.03227486121839514 0.02282177322938192 0.4082482904638631 0 0 0 0.06454972243679027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 11 0 0 669.2115045899259 651.6311259793507 630.7656650980596 566.9684727880693 513.6071228785448 16.548938071081892 14.664183954265127 15.438652989806073 12.664183954265127 11.664183954265127 0.191857393857231 -0.0930832862914087 0.0016633497312809609 -0.004273905174744509 -2.286880313613362e-4 1 2 29.381381999999995 41.820617999999996 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv index c3486ed86..0ce33492e 100644 --- a/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv @@ -15,11 +15,9 @@ draft_59657_00013 12,15,20,29,39,47,64,89,94,107,111,113,134,153,169,199,203,207 draft_59657_00014 20,57,94,107,153,207,266,274,292,347,378,390,419,426,508,538,542,559,588,626,692,704,726,727,757,763,775,794,821,914,936,954 draft_59657_00015 15,46,64,134,141,163,207,219,226,234,245,264,279,337,385,390,405,420,435,481,506,508,518,541,563,582,605,615,616,626,631,649,651,662,774,778,802,860,887,889,891,910,948,1018 draft_59657_00016 20,94,126,153,257,318,358,466,480,508,626,727,762,948 -draft_59657_00017 19,20,24,34,46,54,56,57,65,80,86,89,108,124,134,139,144,153,159,163,167,172,192,204,207,239,257,262,269,270,285,298,300,313,317,319,335,347,349,353,358,360,363,364,366,374,384,390,405,422,427,428,434,436,458,461,464,466,467,475,481,486,492,493,508,511,516,524,525,529,530,532,533,535,548,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,642,678,690,692,705,719,720,727,728,751,755,762,763,766,783,789,791,831,870,887,889,900,914,915,917,919,929,936,948,954,959,960,963,968,974,975,977,997 draft_59657_00018 19,20,24,34,46,54,56,57,65,80,86,89,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,298,300,313,319,332,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,569,580,588,595,599,600,603,623,625,626,629,678,690,692,705,719,720,727,728,751,755,762,763,766,783,789,791,831,839,870,887,889,900,914,915,917,919,929,936,943,947,948,954,959,960,963,968,974,975,977,997 draft_59657_00019 20,94,126,153,257,276,370,469,480,486,498,508,601,625,626,719,727,805,850,874,904,1011 draft_59657_00020 19,56,65,89,134,139,146,153,172,192,252,269,311,313,319,326,330,338,374,379,388,405,422,436,443,459,461,464,467,481,486,492,508,524,525,539,558,564,566,580,609,625,626,629,678,690,727,728,755,783,791,805,807,816,887,919,959,960,968,974,975,1009 -draft_59657_00021 19,44,54,56,57,65,89,108,124,134,139,153,163,165,172,192,207,256,269,278,292,300,302,308,319,347,364,369,374,390,405,412,422,436,451,461,464,472,475,481,486,492,508,524,525,538,548,555,558,559,566,580,600,603,622,625,626,629,638,678,680,684,690,692,704,719,728,755,763,783,785,791,850,859,887,900,914,919,936,954,959,960,968,974,975,1020 draft_59657_00022 19,44,54,56,57,65,79,89,121,124,134,139,153,163,165,172,192,256,269,300,302,319,347,364,369,374,405,412,422,436,461,464,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,638,678,680,690,692,719,728,755,763,783,785,791,887,919,936,954,959,960,968,974,975 draft_59657_00023 15,16,20,25,26,50,62,92,94,109,134,136,141,148,163,171,211,220,222,237,304,353,451,469,484,486,499,502,508,514,526,531,539,551,576,598,603,626,645,652,727,750,762,772,801,803,850,904,948,951,1022 draft_59657_00024 20,21,94,153,163,353,476,480,508,530,591,626,719,727,745,752,864,1005 @@ -37,11 +35,9 @@ draft_59657_00035 20,62,94,153,283,391,480,497,508,530,556,626,727,752,755,778,7 draft_59657_00036 54,57,65,70,79,89,121,134,139,153,163,165,245,256,269,300,302,347,364,369,374,405,412,452,460,461,465,481,492,508,523,524,525,555,560,566,588,596,600,615,626,638,657,680,692,716,719,763,765,785,791,833,887,919,928,936,952,954,968,974,976 draft_59657_00037 8,15,20,21,26,58,60,89,94,95,146,153,170,198,207,216,222,231,237,260,261,285,288,330,332,343,347,359,363,381,382,388,425,435,453,461,470,480,492,494,497,499,508,530,562,586,603,606,609,618,626,633,635,651,670,677,688,691,712,719,726,727,746,752,758,772,790,795,802,804,806,807,822,836,872,934,936,948,961,964,974,995,1002,1006,1016 draft_59657_00038 15,20,21,26,58,60,86,89,94,95,146,153,197,207,216,222,231,236,237,261,285,288,330,332,343,347,381,382,388,453,470,474,480,492,494,497,499,508,530,586,606,609,610,618,626,633,670,677,688,691,712,726,727,746,752,758,772,795,802,806,815,820,836,880,923,936,948,961,964,1002 -draft_59657_00039 1,15,20,26,44,60,86,89,94,146,153,159,161,197,207,222,229,231,236,243,261,285,325,330,343,347,379,381,414,453,474,480,489,492,499,508,530,566,606,609,610,613,618,623,626,670,674,677,686,712,726,727,752,758,769,772,793,795,802,806,815,820,851,873,883,923,936,948,949,952,964,971,983,1009,1022 draft_59657_00040 15,20,21,26,58,60,89,94,95,153,207,216,222,231,237,244,261,285,288,330,332,343,382,388,401,453,470,480,492,494,497,499,508,530,586,605,609,618,626,633,655,670,677,688,690,691,726,727,746,752,758,762,772,795,802,806,818,836,933,936,948,961,964,983 draft_59657_00041 15,20,26,44,60,89,94,153,159,161,207,222,229,231,243,244,261,285,330,343,379,401,414,417,453,480,489,492,499,508,530,566,605,609,613,618,623,626,655,659,670,674,677,686,690,726,727,752,758,762,769,772,793,795,802,806,818,851,873,883,936,948,949,952,964,971,983,1009,1022 draft_59657_00042 15,20,26,44,58,60,77,89,94,136,153,161,173,175,207,222,229,231,243,244,261,276,285,318,330,332,343,382,401,453,480,492,499,508,530,605,609,618,626,655,670,677,686,690,726,727,746,752,758,762,769,772,795,802,806,818,836,883,922,933,936,941,948,957,964,971,983,1009 -draft_59657_00043 15,20,26,44,58,60,77,86,89,94,136,146,153,161,173,175,197,207,222,229,231,236,243,261,276,285,318,330,332,343,347,381,382,453,474,480,492,499,508,530,606,609,610,618,626,670,677,686,712,726,727,746,752,758,769,772,795,802,806,815,820,836,880,883,922,923,936,941,948,957,964,971,1002,1009 draft_59657_00044 20,94,112,144,153,266,298,305,373,434,480,508,626,727,767,778,915,993 draft_59657_00045 54,57,65,70,89,134,139,153,163,245,256,266,302,347,369,374,405,412,452,460,461,465,481,508,523,524,555,560,588,596,615,626,638,657,680,692,693,716,719,743,763,765,785,791,796,833,887,919,928,936,952,954,968,974,976 draft_59657_00046 19,20,24,46,54,56,57,65,80,86,89,113,124,134,139,144,153,159,163,167,172,186,192,204,207,262,269,270,298,300,313,319,347,353,360,364,366,374,387,390,405,422,428,434,436,458,461,464,467,475,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,574,580,588,595,599,600,603,607,623,625,626,629,664,678,690,692,705,719,720,727,728,751,755,763,766,783,789,791,831,870,887,900,914,917,919,929,936,948,954,959,960,963,968,974,975,977,997 @@ -99,13 +95,12 @@ draft_59657_00097 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,64 draft_59657_00098 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 draft_59657_00099 5,15,26,52,89,139,153,198,212,263,280,326,414,452,461,468,478,626,677,710,711,719,823,828,836,855,883,936,954 draft_59657_00100 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 -draft_59657_00101 7,19,24,49,57,89,167,212,347,467,508,562,588,599,626,692,719,883,936,951,954,962 draft_59657_00102 20,77,88,94,107,117,122,134,153,195,207,250,285,310,366,387,389,395,403,405,436,479,481,508,516,530,551,602,626,637,662,673,727,734,739,757,778,787,866,913,937,938,965,968,989 -draft_59657_00103 19,20,24,31,34,46,54,56,57,65,80,86,89,94,100,124,134,139,144,153,159,163,167,171,172,192,204,207,258,262,269,270,298,300,313,317,319,335,347,349,353,360,363,364,366,373,374,384,390,405,422,428,434,436,458,461,464,467,475,480,481,486,492,493,504,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,642,678,690,692,705,714,719,720,727,728,751,755,763,766,767,770,783,789,791,814,831,837,870,887,889,900,913,914,915,917,919,929,936,948,954,959,960,963,968,974,975,977,997 draft_59657_00104 15,17,20,26,60,89,94,110,119,153,207,220,222,228,231,261,285,288,330,331,337,343,459,470,480,492,494,499,508,526,530,553,566,567,586,618,619,623,626,630,637,650,655,670,677,688,690,698,726,727,752,762,765,772,795,802,806,818,836,936,948,961,964 draft_59657_00105 20,94,96,99,134,153,158,272,372,383,389,457,479,480,487,503,508,522,530,550,603,626,654,662,714,727,752,762,777,778,786,797,812,813,881,893,896,940,968 -draft_59657_00106 22,24,31,49,57,89,140,167,212,227,243,323,347,467,508,588,599,612,626,667,692,719,809,883,936,954 draft_59657_00107 7,19,24,49,57,89,138,299,347,467,508,562,626,678,719,744,833,872,877,883,936,954,962 +draft_59657_00108 7,19,24,49,57,89,167,212,347,467,508,562,588,599,626,692,719,883,936,951,954,962 +draft_59657_00109 7,19,24,49,57,89,167,212,347,467,508,562,588,599,626,692,719,883,936,951,954,962 draft_59657_00110 20,94,107,134,153,207,212,232,390,458,480,508,511,542,568,602,626,727,813,889,909,936 draft_59657_00111 20,21,26,57,58,79,115,121,153,220,269,347,348,364,430,440,472,492,508,530,566,588,626,683,692,762,763,902,948,954,977 draft_59657_00112 20,57,79,120,121,146,153,167,269,346,347,364,430,492,507,508,566,588,626,663,692,698,741,757,762,763,850,912,948,954 @@ -141,6 +136,7 @@ draft_59657_00141 20,52,64,94,96,107,118,134,141,153,182,207,272,372,383,389,407 draft_59657_00142 20,52,72,94,107,118,134,141,153,182,207,270,281,424,481,508,550,558,620,626,635,640,676,697,727,733,819,947,968,970,989 draft_59657_00143 20,94,107,141,199,207,241,406,481,508,544,626,727,750,802,948 draft_59657_00144 20,94,126,147,153,257,480,508,626,727 +draft_59657_00145 19,20,24,34,46,54,56,57,65,80,86,89,94,108,124,126,134,139,144,153,159,163,167,172,192,204,207,257,262,269,270,298,300,306,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,480,481,486,492,493,508,511,516,524,525,529,530,532,533,535,548,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,642,678,690,692,705,719,720,727,728,750,751,755,763,766,783,789,791,831,870,887,889,900,910,914,915,917,919,929,936,948,954,959,960,963,968,974,975,977,997 draft_59657_00146 24,32,57,73,74,89,132,138,153,170,242,311,326,327,330,339,346,347,369,435,461,508,562,626,660,719,744,787,791,872,877,936,954,974,988 draft_59657_00147 57,108,153,207,263,266,274,278,292,347,390,487,508,538,559,588,626,684,692,704,726,757,763,775,821,850,859,914,933,936,954,960 draft_59657_00148 14,20,94,107,118,141,153,156,207,231,247,250,262,451,461,481,494,495,508,626,635,705,727,895,921,948 @@ -193,7 +189,6 @@ draft_59657_00195 15,20,26,44,45,60,80,89,92,99,146,153,159,161,207,222,229,231, draft_59657_00196 15,20,26,44,45,58,60,77,80,89,92,99,136,146,153,159,161,173,175,207,222,229,231,236,243,244,270,276,285,314,318,332,343,360,366,371,382,401,453,479,480,492,499,508,516,530,605,609,618,621,626,655,670,686,690,726,727,746,758,762,769,772,795,802,806,808,818,836,883,922,933,936,941,948,957,964,970,971,983,1009 draft_59657_00197 1,15,20,26,45,60,80,86,89,92,99,146,153,159,197,207,222,231,236,243,270,285,288,314,325,331,343,347,360,366,371,381,414,453,470,474,479,492,494,499,508,516,530,566,567,586,606,609,610,618,621,626,637,641,670,688,692,698,712,726,727,746,752,772,795,802,806,808,815,820,851,884,923,948,949,952,961,964,970,1022 draft_59657_00198 15,20,21,26,45,58,60,80,89,92,95,99,146,153,159,207,216,222,231,236,237,243,244,270,285,288,314,332,343,360,366,371,382,388,401,453,470,479,480,492,494,497,499,508,516,530,586,605,609,618,621,626,633,655,670,688,690,691,726,727,746,758,762,772,795,802,806,808,818,836,933,936,948,961,964,970,983 -draft_59657_00199 15,39,54,57,89,122,134,138,139,153,161,173,185,220,245,267,269,288,340,347,370,379,446,452,454,459,461,506,508,524,533,538,555,569,575,580,582,626,637,645,649,662,671,675,763,784,791,806,836,841,846,850,872,877,901,918,920,930,936,948,954,964,968,974,1019 draft_59657_00200 15,18,23,47,64,67,85,89,113,134,206,207,216,226,245,264,337,390,405,481,506,508,563,582,584,615,626,643,652,662,692,745,768,776,778,785,802,810,851,860,863,887,889,910,948,984,1003,1006 draft_59657_00201 15,54,57,89,122,134,139,153,161,173,185,220,245,266,340,347,370,379,446,452,461,506,508,524,533,538,555,569,575,580,582,584,588,626,649,662,671,675,692,693,743,763,784,791,806,836,841,850,918,920,930,936,948,954,964,968,974,1019 draft_59657_00202 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv index 40dce7a49..ddf652422 100644 --- a/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv @@ -15,11 +15,9 @@ draft_59657_00013 25,38,43,49,53,54,62,65,75,77,78,79,80,82,83,84,85,90,91,92,95 draft_59657_00014 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 draft_59657_00015 25,38,43,53,54,65,72,77,78,79,80,82,84,90,91,92,95,97,98,100,105,106,108,110,111,113,117,119,120,121,127,131,133,135,137,139,142,143,144,145,146,151,152,153,154,156,157,158,159,160,161,162,163,164,165 draft_59657_00016 89,104,115,123,132,136,139,146,152,154,155,157,159,160,164 -draft_59657_00017 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00018 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00019 50,76,90,91,99,104,123,131,132,136,139,140,146,154,155,157,159,164 draft_59657_00020 29,38,48,57,62,65,69,72,75,77,79,80,82,83,84,85,89,92,95,96,97,98,101,102,105,106,109,110,112,117,120,121,122,124,127,130,131,132,133,135,137,139,140,142,143,146,148,151,152,153,155,156,157,158,159,161,162,163,164,165 -draft_59657_00021 29,38,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,104,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 draft_59657_00022 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 draft_59657_00023 50,66,74,76,99,108,112,115,116,118,123,139,141,147,149,150,154,157,159,160,163,164,165 draft_59657_00024 72,90,91,104,123,131,132,136,139,140,146,147,152,154,155,157,159,164 @@ -37,11 +35,9 @@ draft_59657_00035 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155, draft_59657_00036 29,37,38,43,48,53,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 draft_59657_00037 53,54,57,66,72,89,90,91,96,98,104,105,108,112,115,116,118,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 draft_59657_00038 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00039 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 draft_59657_00040 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 draft_59657_00041 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 draft_59657_00042 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00043 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 draft_59657_00044 53,54,66,72,89,90,91,104,112,123,131,132,136,139,140,146,152,154,155,157,159,164 draft_59657_00045 29,37,38,43,48,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 draft_59657_00046 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 @@ -99,13 +95,12 @@ draft_59657_00097 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143 draft_59657_00098 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 draft_59657_00099 53,54,57,72,82,89,90,91,98,104,109,112,123,127,129,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 draft_59657_00100 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 -draft_59657_00101 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 draft_59657_00102 53,54,65,77,79,80,82,83,84,90,91,92,95,96,100,104,110,111,117,118,120,121,123,128,131,132,136,137,139,142,146,147,151,153,154,155,156,157,158,159,161,162,164,165 -draft_59657_00103 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00104 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 draft_59657_00105 65,83,90,91,96,104,105,121,123,131,132,137,139,147,151,154,155,156,157,159,161,162,163,164,165 -draft_59657_00106 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,136,139,140,143,146,148,150,152,157,159,163,164,165 draft_59657_00107 29,48,49,53,54,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 +draft_59657_00108 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 +draft_59657_00109 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 draft_59657_00110 53,54,72,89,90,91,104,123,131,132,136,139,140,146,152,154,155,157,159,164 draft_59657_00111 29,34,43,48,50,53,69,76,89,90,91,99,102,106,109,112,115,116,124,126,130,131,132,136,139,140,146,147,148,153,155,157,159,160,164 draft_59657_00112 29,43,48,50,53,69,74,76,89,90,99,102,106,109,112,116,124,126,130,131,136,139,140,146,148,149,153,155,157,159,160,164 @@ -141,6 +136,7 @@ draft_59657_00141 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,15 draft_59657_00142 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 draft_59657_00143 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 draft_59657_00144 53,89,104,123,131,132,136,139,140,146,154,155,157,159,164 +draft_59657_00145 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00146 29,48,49,53,54,57,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 draft_59657_00147 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 draft_59657_00148 51,54,60,61,67,73,84,86,88,90,91,93,95,102,104,111,115,116,123,124,131,132,136,139,146,147,148,151,153,154,155,156,157,158,159,160,161,164 @@ -193,7 +189,6 @@ draft_59657_00195 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,10 draft_59657_00196 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 draft_59657_00197 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,126,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 draft_59657_00198 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00199 29,37,48,49,57,62,65,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00200 25,38,43,53,54,65,72,77,79,80,82,84,90,91,92,95,97,98,100,104,105,106,108,110,111,113,117,120,121,127,131,133,135,137,139,142,143,144,145,146,151,152,153,154,156,157,158,159,160,161,162,163,164,165 draft_59657_00201 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00202 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv index e08908459..0a1a48772 100644 --- a/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv @@ -15,11 +15,9 @@ draft_59657_00013 10,11,12,13,15,16,17,19,20,21,144,149,150,179,180,181,182,184, draft_59657_00014 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 draft_59657_00015 10,11,12,15,16,17,19,20,179,181,182,184,185,186,256,257,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,359,366,367,375,376,377,378,379,380,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,438,439,440,442,443,444,450,451,452,454,462,465,473,483,485,488,489,494,496,500,505,507,520,524,528,529,531,536,537,539,540,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,612,614,618,622,625,629,637,638,639,648,655,657,658,664,674,675,683,684 draft_59657_00016 10,11,19,20,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,536,580,582,589,618,638,643 -draft_59657_00017 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,433,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 draft_59657_00018 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 draft_59657_00019 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,673,679,682,687,688 draft_59657_00020 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 -draft_59657_00021 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,432,437,438,439,442,443,444,448,449,450,451,454,457,463,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,582,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,655,657,658,660,663,664,675,681,682,683,684,685,687,691,692,694,703 draft_59657_00022 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 draft_59657_00023 10,11,12,13,19,20,179,183,284,285,287,309,333,334,335,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,517,525,554,557,565,574,583,600,620,641,661,665,668,672,679,680,689,697,698,709,710,711,712 draft_59657_00024 10,11,19,20,21,284,285,287,309,333,342,345,353,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,687,688,691,694,695 @@ -37,11 +35,9 @@ draft_59657_00035 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441 draft_59657_00036 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 draft_59657_00037 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 draft_59657_00038 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00039 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 draft_59657_00040 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 draft_59657_00041 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 draft_59657_00042 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00043 10,11,12,13,19,20,21,22,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 draft_59657_00044 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 draft_59657_00045 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 draft_59657_00046 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,414,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,660,663,664,675,681,682,683,684,687,691,692,703,709,712 @@ -99,13 +95,12 @@ draft_59657_00097 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348 draft_59657_00098 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 draft_59657_00099 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 draft_59657_00100 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -draft_59657_00101 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 draft_59657_00102 10,11,12,15,16,17,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,440,441,442,443,444,446,447,448,450,451,452,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,603,608,609,612,614,618,637,638,641,644,646,647,655,657,658,660,666,675,681,683,684,685,686,692,696,703 -draft_59657_00103 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,338,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,685,687,691,692,694,695,703,709,711,712 draft_59657_00104 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,682,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 draft_59657_00105 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 -draft_59657_00106 10,11,19,20,21,22,31,32,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 draft_59657_00107 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +draft_59657_00108 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +draft_59657_00109 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 draft_59657_00110 10,11,19,20,21,284,285,287,309,333,334,336,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 draft_59657_00111 10,11,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,442,447,457,491,557,600,638,642 draft_59657_00112 10,11,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,435,442,447,457,525,574,600,620 @@ -141,6 +136,7 @@ draft_59657_00141 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,2 draft_59657_00142 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 draft_59657_00143 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 draft_59657_00144 10,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,582,589,618,640,643 +draft_59657_00145 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 draft_59657_00146 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 draft_59657_00147 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 draft_59657_00148 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,415,421,441,444,453,458,466,508,529,536,537,567,580,587,618,638,644 @@ -193,7 +189,6 @@ draft_59657_00195 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284 draft_59657_00196 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 draft_59657_00197 10,11,12,13,15,19,20,21,22,34,35,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,409,415,421,440,444,452,458,459,460,466,529,536,541,580,583,593,614,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 draft_59657_00198 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00199 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 draft_59657_00200 10,11,12,15,16,17,19,20,179,181,182,184,185,186,256,257,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,356,359,366,367,375,376,377,378,379,380,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,438,439,440,442,443,444,450,451,452,454,465,473,483,485,488,489,494,496,500,505,507,520,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,614,618,622,625,629,637,638,639,644,648,655,657,658,660,664,674,675,683,684 draft_59657_00201 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 draft_59657_00202 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 diff --git a/processed_data/draft_59657/draft_59657_report_canonical.pdf b/processed_data/draft_59657/draft_59657_report_canonical.pdf index a93865a2bbe17ef4ada3c92130549d5a8327708d..b4c71064914319e95c70b041f26f7029cdd3307e 100644 GIT binary patch delta 11573 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zBc&fwMMix`34i*A5q!w7oZeP@cVVTTx{_t=Yi{MSNbc}7>aLv8?`n#i?S!F_Ys4Ac zQXCmLe+N}|&89-FCyT6++y-1y4*yy`<77OP#(v=$p+eRHWw+cKb*dghV_!%TN5K1P z`4<2U=@;db!`-`Z;kAeu;jvVac+Q`UP_K{{b0H3+AWt0J#L{_)6iV~&qL4oAKJ?E#@)W?Rf42 zbC!*hbEWk3$LU?>w7&4|Kd9Kg@?!3Vu@n&_8zU*si^(6p?t0YkN0fCjt=88oXvT~K zh6yqLMH*?#-A6UHAK>&Sc@!mZezfK#6FbQ%B$wGhV#Ro0D)v%y74@luz#N2(tkn6X z#2+|1<#x<2NcK?+8K^(yuG{Z_&#bBuo=PC%FNN9fQNqA%IQ~+2_U^Nb2URGoG7MEQ z&tehOGT74*F;2%kL5WHu?QS&Rrov|cTs4AqoQd@PPvOro2Z*Xf)MK_jJ@14H#>ftR z|4h!rT%Yy(FQO3__imZg?xjEUBh1%k$Y1J57cI>EhH8mbKHmMGC#!v<#cbi?j|Q5U}}@H zt{?xY$j!w9WRC=m9P3y)iO|IPIC&^I9{(sDD3G24PA+~<{{PAe@N)ilPJjm-DlUx6 z@gHY6xcE6Z!IR>`z<-Y6;1%HF{tudymzQ7gzj6ZH|1}3*L2lmvo%>`s_ eXW@b*B0|BgVeM@Jj(^31$iss~ODm%)i}XK&gmlIL diff --git a/processed_data/draft_59657/draft_59657_report_isomeric.pdf b/processed_data/draft_59657/draft_59657_report_isomeric.pdf index 94de34104b513485af2a2c0f45bf76d5028e8dce..c2ade20f1475827bbad8ee0c52c73082b7c7e023 100644 GIT binary patch delta 29 ecmbQ7H92d71-qr8fq{vE@kD!37;|Iv4if-^ya;dr delta 29 ecmbQ7H92d71-q%Ck)gSX;Y52;7;|Iv4if-_3J7=r diff --git a/processed_data/draft_59657/draft_59657_rtdata_canonical_failed.tsv b/processed_data/draft_59657/draft_59657_rtdata_canonical_failed.tsv index 872bcfad7..71376d783 100644 --- a/processed_data/draft_59657/draft_59657_rtdata_canonical_failed.tsv +++ b/processed_data/draft_59657/draft_59657_rtdata_canonical_failed.tsv @@ -1,5 +1,10 @@ id name formula rt smiles.std status inchi.std inchikey.std -draft_59657_00108 Inositol-3-phosphate C6H13O9P 10.61 C1(C(C(C(C(C1O)O)O)OP(=O)(O)O)O)O Too many requests or server is busy, retry later. -draft_59657_00109 Inositol-4-phosphate C6H13O9P 8.86 C1(C(C(C(C(C1O)O)O)OP(=O)(O)O)O)O Too many requests or server is busy, retry later. -draft_59657_00145 Malonyl-CoA C24H38N7O19P3S 22.71 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O Too many requests or server is busy, retry later. +draft_59657_00017 Acetoacetyl-CoA C25H40N7O18P3S 22.23 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O Too many requests or server is busy, retry later. +draft_59657_00021 Adenosine diphosphate ribose C15H23N5O14P2 15.65 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(C=O)O)O)O)O)O)N Too many requests or server is busy, retry later. +draft_59657_00039 deoxycholic acid 3-sulfate C24H40O7S 28.14 CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)O)C Too many requests or server is busy, retry later. +draft_59657_00043 Cholic acid 3-sulfate C24H40O8S 27.3 CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)O)C Too many requests or server is busy, retry later. +draft_59657_00101 Inositol-phosphate C6H13O9P 10.291 C1(C(C(C(C(C1O)O)O)OP(=O)(O)O)O)O Too many requests or server is busy, retry later. +draft_59657_00103 HMG-CoA C27H44N7O20P3S 22.83 CC(CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O Too many requests or server is busy, retry later. +draft_59657_00106 inositol 1,4,5-trisphosphate C6H15O15P3 21.47 C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O Too many requests or server is busy, retry later. draft_59657_00167 Oleoyl-CoA C39H68N7O17P3S 29.7 CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O Too many requests or server is busy, retry later. +draft_59657_00199 TDP C10H16N2O11P2 19.37 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)([O-])OP(=O)([O-])[O-])O Too many requests or server is busy, retry later. diff --git a/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv b/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv index bc9b8132e..2f68c488f 100644 --- a/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv @@ -15,11 +15,9 @@ draft_59657_00013 5,10-Methenyltetrahydrofolic acid C20H21N7O6 10.78 C1C2CN(C=[N draft_59657_00014 6-Phosphogluconic-acid C6H13O10P 15.778 C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15) BIRSGZKFKXLSJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) draft_59657_00015 7,8-Dihydro-L-biopterin (BH2) C9H13N5O3 1.66 CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17) FEMXZDUTFRTWPE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Biopterins and derivatives (CHEMONTID:0001651) NA (NA) draft_59657_00016 Acetoacetic acid C4H6O3 10.4 CC(=O)CC(=O)O InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7) WDJHALXBUFZDSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) -draft_59657_00017 Acetoacetyl-CoA C25H40N7O18P3S 22.23 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41) OJFDKHTZOUZBOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) 3-oxo-acyl CoAs (CHEMONTID:0001328) draft_59657_00018 Acetyl-CoA C23H38N7O17P3S 24.232 CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38) ZSLZBFCDCINBPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) draft_59657_00019 Aconitic acid (cis and/or trans) C6H6O6 18.604 C(C(=CC(=O)O)C(=O)O)C(=O)O InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12) GTZCVFVGUGFEME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) draft_59657_00020 Adenosine 2',3'-cyclic phosphate C10H12N5O6P 12.16 C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) KMYWVDDIPVNLME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 2',3'-cyclic purine nucleotides (CHEMONTID:0001494) NA (NA) -draft_59657_00021 Adenosine diphosphate ribose C15H23N5O14P2 15.65 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(C=O)O)O)O)O)O)N InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h1,4-8,10-12,15,22-26H,2-3H2,(H,27,28)(H,29,30)(H2,16,17,18) PWJFNRJRHXWEPT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) draft_59657_00022 ADP C10H15N5O10P2 17.859 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20) XTWYTFMLZFPYCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) draft_59657_00023 All-trans-Retinoic acid C20H28O2 31.5 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22) SHGAZHPCJJPHSC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Retinoids (CHEMONTID:0001606) NA (NA) NA (NA) draft_59657_00024 alpha-Ketoglutaric acid C5H6O5 15.292 C(CC(=O)O)C(=O)C(=O)O InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) KPGXRSRHYNQIFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Gamma-keto acids and derivatives (CHEMONTID:0001115) NA (NA) NA (NA) @@ -37,11 +35,9 @@ draft_59657_00035 Caprylic-acid C8H16O2 25.82 CCCCCCCC(=O)O InChI=1S/C8H16O2/c1- draft_59657_00036 CDP C9H15N3O11P2 16.443 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18) ZWIADYZPOWUWEW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) draft_59657_00037 Chenodeoxycholic acid 3-B-D-Glucuronide C30H48O10 28 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O)C InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38) GDNGOAUIUTXUES-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) draft_59657_00038 chenodeoxycholic acid 3-sulfate C24H40O7S 28.14 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)C InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30) WHMOBEGYTDWMIG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) -draft_59657_00039 deoxycholic acid 3-sulfate C24H40O7S 28.14 CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)O)C InChI=1S/C24H40O7S/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30) ARGCPGOJOKCMSW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) draft_59657_00040 Chenodeoxycholic acid C24H40O4 29.6 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) RUDATBOHQWOJDD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) draft_59657_00041 Deoxycholic acid C24H40O4 29.6 CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28) KXGVEGMKQFWNSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) draft_59657_00042 Cholic acid C24H40O5 28.89 CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) BHQCQFFYRZLCQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) -draft_59657_00043 Cholic acid 3-sulfate C24H40O8S 27.3 CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)O)C InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(32-33(29,30)31)10-14(23)11-19(22)25/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31) AUVYDCOKXDDYKR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) draft_59657_00044 Citric-acid C6H8O7 17.223 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KRKNYBCHXYNGOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) draft_59657_00045 CMP C9H14N3O8P 10.447 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18) IERHLVCPSMICTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) draft_59657_00046 Coenzyme-A C21H36N7O16P3S 23.929 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35) RGJOEKWQDUBAIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside bisphosphates (CHEMONTID:0000026) Purine ribonucleoside 3',5'-bisphosphates (CHEMONTID:0002209) @@ -99,13 +95,12 @@ draft_59657_00097 mannose C6H12O6 1.439 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O draft_59657_00098 galactose C6H12O6 1.439 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) draft_59657_00099 fructose C6H12O6 1.439 C1C(C(C(C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 LKDRXBCSQODPBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) draft_59657_00100 Hexose C6H12O6 10.291 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) -draft_59657_00101 Inositol-phosphate C6H13O9P 10.291 C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14) INAPMGSXUVUWAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) draft_59657_00102 Homocarnosine C10H16N4O3 1.04 C1=C(NC=N1)CC(C(=O)O)NC(=O)CCCN InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17) CCLQKVKJOGVQLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00103 HMG-CoA C27H44N7O20P3S 22.83 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45) CABVTRNMFUVUDM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) 3-hydroxyacyl CoAs (CHEMONTID:0002960) draft_59657_00104 Hyodeoxycholic acid C24H40O4 28.22 CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28) DGABKXLVXPYZII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) draft_59657_00105 Indole-3-propionic acid C11H11NO2 20.36 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) GOLXRNDWAUTYKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) -draft_59657_00106 inositol 1,4,5-trisphosphate C6H15O15P3 21.47 C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18) MMWCIQZXVOZEGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) draft_59657_00107 Inositol-1-phosphate C6H13O9P 8.85 C1(C(C(C(C(C1O)O)OP(=O)([O-])[O-])O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2 INAPMGSXUVUWAF-UHFFFAOYSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +draft_59657_00108 Inositol-3-phosphate C6H13O9P 10.61 C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14) INAPMGSXUVUWAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +draft_59657_00109 Inositol-4-phosphate C6H13O9P 8.86 C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14) INAPMGSXUVUWAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) draft_59657_00110 Isocitric-acid C6H8O7 17.822 C(C(C(C(=O)O)O)C(=O)O)C(=O)O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) ODBLHEXUDAPZAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) draft_59657_00111 Isopentenyl-pyrophosphate C5H12O7P2 21.95 CC(=C)CCOP(=O)(O)OP(=O)(O)O InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8) NUHSROFQTUXZQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Isoprenoid phosphates (CHEMONTID:0001311) NA (NA) NA (NA) draft_59657_00112 dimethylallyl-pyrophosphate C5H12O7P2 21.95 CC(=CCOP(=O)(O)OP(=O)(O)O)C InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8) CBIDRCWHNCKSTO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Isoprenoid phosphates (CHEMONTID:0001311) NA (NA) NA (NA) @@ -141,6 +136,7 @@ draft_59657_00141 L-Tryptophan C11H12N2O2 9.331 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N draft_59657_00142 L-Tyrosine C9H11NO3 1.73 C1=CC(=CC=C1CC(C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) OUYCCCASQSFEME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) draft_59657_00143 L-Valine C5H11NO2 1.62 CC(C)C(C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) KZSNJWFQEVHDMF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) draft_59657_00144 Malonate C3H4O4 13.62 C(C(=O)O)C(=O)O InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) OFOBLEOULBTSOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +draft_59657_00145 Malonyl-CoA C24H38N7O19P3S 22.71 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41) LTYOQGRJFJAKNA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) draft_59657_00146 Mannose-1-phosphate C6H13O9P 9.13 C(C1C(C(C(C(O1)OP(=O)([O-])[O-])O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2 HXXFSFRBOHSIMQ-UHFFFAOYSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) draft_59657_00147 Mannose-6-phosphate C6H13O9P 8.88 C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14) VFRROHXSMXFLSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) draft_59657_00148 Methionine-sulfoxide C5H11NO3S 1.51 CS(=O)CCC(C(=O)O)N InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) QEFRNWWLZKMPFJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) @@ -193,7 +189,6 @@ draft_59657_00195 Taurodeoxycholic Acid C26H45NO6S 28.3 CC(CCC(=O)NCCS(=O)(=O)O) draft_59657_00196 Taurocholic acid C26H45NO7S 27.32 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34) WBWWGRHZICKQGZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) draft_59657_00197 Taurolithocholic acid 3-sulfate C26H45NO8S2 27.39 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34) HSNPMXROZIQAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) draft_59657_00198 Tauroursodeoxycholic acid C26H45NO6S 26.51 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) BHTRKEVKTKCXOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) -draft_59657_00199 TDP C10H16N2O11P2 19.37 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)([O-])OP(=O)([O-])[O-])O InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-3 UJLXYODCHAELLY-UHFFFAOYSA-K Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside diphosphates (CHEMONTID:0002150) Pyrimidine 2'-deoxyribonucleoside diphosphates (CHEMONTID:0002156) draft_59657_00200 Tetrahydrobiopterin C9H15N5O3 1.5 CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17) FNKQXYHWGSIFBK-UHFFFAOYSA-N draft_59657_00201 TMP C10H15N2O8P 12.79 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18) GYOZYWVXFNDGLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) draft_59657_00202 Tridecanoic acid C13H26O2 30.3 CCCCCCCCCCCCC(=O)O InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15) SZHOJFHSIKHZHA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) diff --git a/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv b/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv index 6faf9658b..bdddf799d 100644 --- a/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv +++ b/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv @@ -1,16 +1,14 @@ id error -draft_59657_00006 14.444575721777053 -draft_59657_00007 4.874432903274153 -draft_59657_00013 5.881329894082759 -draft_59657_00049 6.435279809490794 -draft_59657_00051 6.825072184376857 -draft_59657_00067 4.303633158305214 -draft_59657_00105 4.572303053562182 -draft_59657_00123 3.8894423128372804 -draft_59657_00135 4.886854868357979 -draft_59657_00155 9.844227475023217 -draft_59657_00172 6.350760910711831 -draft_59657_00173 6.959288648140204 -draft_59657_00175 4.12493694644467 -draft_59657_00204 8.58308291124175 -draft_59657_00208 3.943502085591966 +draft_59657_00006 14.01066904797051 +draft_59657_00049 6.457301087852423 +draft_59657_00051 7.671890966171425 +draft_59657_00063 4.92659926974212 +draft_59657_00067 5.08721593190546 +draft_59657_00079 4.835664537440044 +draft_59657_00105 4.612538741460092 +draft_59657_00155 9.03942644674948 +draft_59657_00161 4.675863873235386 +draft_59657_00172 7.779019851469947 +draft_59657_00173 7.204559705685048 +draft_59657_00182 6.592613779710893 +draft_59657_00204 9.591379221929838 From 8bf8df2019d6f67c6db85183ac056f1e4d8547e5 Mon Sep 17 00:00:00 2001 From: Fleming Kretschmer Date: Tue, 9 Sep 2025 15:35:15 +0200 Subject: [PATCH 08/10] PubChem seems to take a loss less requests, temporarily adapt limit --- scripts/Python/standardize.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripts/Python/standardize.py b/scripts/Python/standardize.py index 5a6689c8f..d2e115cd8 100644 --- a/scripts/Python/standardize.py +++ b/scripts/Python/standardize.py @@ -240,7 +240,7 @@ def standardize_structures(self): LOGGER.info("Start submitting standardization.") for idx in range(len(self.__input_structures)): - sleep(0.2) + sleep(1) LOGGER.info("Submit standardization task of structure " + self.__input_structures[idx] + " with index " + str(idx) + ".") processing_queue[idx] = executor.submit(standardize_structure_with_pubchem, input_structure=self.__input_structures[idx], From 0cd31d75c5d082502721bfa3f631c590359ad7cf Mon Sep 17 00:00:00 2001 From: Github Actions Date: Tue, 9 Sep 2025 13:44:18 +0000 Subject: [PATCH 09/10] Preprocessing draft_59657 --- ...ft_59657_descriptors_canonical_success.tsv | 9 +++++++ ...7_fingerprints_ecfp6_canonical_success.tsv | 9 +++++++ ...7_fingerprints_maccs_canonical_success.tsv | 9 +++++++ ...fingerprints_pubchem_canonical_success.tsv | 9 +++++++ .../draft_59657_report_canonical.pdf | Bin 16581 -> 16603 bytes .../draft_59657_report_isomeric.pdf | Bin 13587 -> 13587 bytes .../draft_59657_rtdata_canonical_failed.tsv | 10 ------- .../draft_59657_rtdata_canonical_success.tsv | 9 +++++++ .../draft_59657_validation_qspr_outliers.tsv | 25 +++++++++--------- 9 files changed, 57 insertions(+), 23 deletions(-) delete mode 100644 processed_data/draft_59657/draft_59657_rtdata_canonical_failed.tsv diff --git a/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv b/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv index 7b4b9c49b..e701da70b 100644 --- a/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv @@ -15,9 +15,11 @@ draft_59657_00013 11.996151375207226 16.00082366741853 -0.34975 draft_59657_00014 11.998999999999992 30.974570323565096 -0.388490448910792 0.46474032983575053 2.42339850165891 8.062025659665661 0.8333333333333334 -4.968 276.13545608615726 1 7 0.9100000000000001 5 10 16 0 30 0 0 -3.541600000000001 12.54293056000001 49.48790000000001 3 0 0 0 0 0 0 0 0 0 0 0 0.7056978851340624 78 566 22 31.558422171130953 1.856377774772409 27.74606854561413 24.5451735689239 0 5 194.79 0.8 0.4444444444444444 0 0 0 0 0 1.9192597481868876 0 5.6762400186093895 0 0 7.251001765089396 2.410271701914836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 4 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 2 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17 6.805293005671078 6.479338842975206 0.8333333333333334 569.11 0 223 13.800964908321225 7.559236629528225 7.897986395613264 4.957503909440372 2.527731442059372 1.6159509224362132 0.7768803401634073 0.33563621579596564 8.542903953050372 4.5944219111628986 3.4282539624333968 1.855653830564884 0.9193664105091107 0.4782108306682398 0.20964003471422876 0.08387572646005932 3.7419129496548704 4.010253339594993 5.08313745169386 0.8118871191887894 0.7063554953578493 0.6788624675663583 2.707046034698296 0.35355339059327373 0.5507550754400519 0 0.6144314378247017 0.022371868507134143 0.08229206024159605 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 4 0 0 521.1789367635461 574.8936737946703 727.7608312227286 710.5567624442446 574.0651739483644 30.39510415569452 28.065650127468903 33.653134620076194 32.21075756166782 30.207356143746985 1.042657399047882 -0.452569861104513 -0.04298540111480051 0.02013706855578297 -0.09759042767204357 7 10 25.523691000000007 30.878308999999984 draft_59657_00015 11.996268633715415 15.998710165432474 -0.4141170278907919 0.2589037824087979 4.946222958528707 9.613515673096632 0.4444444444444444 -2.3120000000000003 239.23158368871546 0 2 1.5700000000000003 11 10 18 0 30 0 0 -1.969800000000001 3.880112040000004 58.50110000000001 0 2 1 1 1 0 0 0 2 0 0 0 0.5534461815230557 88 504 27 33.90068943632877 1.9941582021369864 22.269665280006542 7.44642887604168 14.823236403964858 5.169925001442312 132.32999999999998 0.8 0.4444444444444444 0 0.25 1.9175157240504672 0 0 2.8232671240068745 0 7.87963742121468 0 0 0.5984084805885755 0 0 0 1.3374806099528442 0 2.1822472719434427 0 0 0 0 0 0 0 0 1 0 1 0 0 0 2 0 0 1 3 0 0 0 1 0 0 1 1 0 0 1 1 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.432098765432098 5.325443786982248 2.879706152433425 0.4444444444444444 689.08 0.5882352941176471 238 12.576985790260121 7.986071002992368 7.654060263636854 6.09397309023946 4.736074494959801 3.627533418656929 2.575622351164997 1.7622131201215676 9.136260261219121 5.0600897686253035 3.790516544855764 2.4039477153272513 1.5179328988719472 0.9525485326969035 0.5180996242394409 0.3021606471587229 3.363460211409073 4.699039022435623 6.445006635270158 0.910432733685558 1.0318205357302166 1.1073590696900986 1.519576914874825 0 0.4529415612037277 0 0.5422780482872693 0 0.08081444598757587 0 0 0 0 0.12359693729953272 0.3163584738072571 0 0 0 0.03373966023542606 0.057143710109180096 0 0 2 2 0 2 2 0 0 1004.5136099491883 1172.1951503217163 1639.649536715652 1622.747145688293 1235.813552658691 21.123308613005243 20.491913330021706 30.983298153278923 33.11743041779045 27.4806361183664 0.5969017224778187 -0.26124735141541494 -0.115483293288842 -0.011793524710188782 0.21564400506910464 5 8 18.469691 32.414309 draft_59657_00016 11.996461400331555 15.998700913786488 -0.35094689154666403 0.28554112613203164 3.604804826808884 6.313006029367447 0.5 -0.0340000000000001 102.08880289281494 0 2 1.5699999999999998 2 5 6 0 13 0 0 -0.4589000000000004 0.2105892100000004 22.538899999999998 1 0 0 0 0 0 0 0 0 0 0 0 0.5328736377415496 26 48 4 12.5091624342836 1.787023204897657 7.061166056683572 7.061166056683572 0 3.584962500721156 54.370000000000005 1 0.5 0 0.4999999999999999 1.1547005383792517 0 0 2 0 0.4999999999999999 0 0 0.944940787421155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 3.061224489795918 6 0.5 102.03 0 38 5.8618073195657985 3.1258976576862296 3.02339596063022 0.9428090415820635 0.9428090415820635 0 0 0 3.9708169576142316 1.8389618694003895 1.2725303416426017 0.4001712040982528 0.21296336892074733 0 0 0 0.47140452079103173 0.9428090415820635 0.23570226039551587 0.10444364486709837 0.107188661903598 0.013176156917368247 0.8164965809277261 0 0 0 0.20888728973419673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 174.07449442187504 165.7596739687501 170.80628236718752 93.45270728125004 68.20877367187501 9.323407106622838 6.996275931397696 9.102836944071207 4.996275931397696 6.2131220253470225 0.3330679800254954 -0.08566520864018326 -0.03743079797367558 -0.13525645019520688 0.09181846679631797 1 3 8.475242 13.446757999999999 +draft_59657_00017 11.996129109769551 31.9720768039958 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39.847894999999994 draft_59657_00202 11.996206695988734 15.998261752474784 -0.3513829587127048 0.2787351286910799 3.7214363363720415 7.576042059539406 0.9230769230769231 5.862999999999999 214.34483611285336 2 11 2.6699999999999995 2 14 14 0 41 0 0 4.9990000000000014 24.990001000000014 63.2806 1 0 0 0 0 0 0 0 0 0 0 0 0.1741417842391708 56 548 12 28.66158747932544 1.910772498621696 4.764041411483981 4.764041411483981 0 4.807354922057604 37.3 0.8571428571428571 0.46153846153846156 0 2.2406732477028206 0.08333333333333334 0 17.158645119421905 2.2406732477028206 0 0 0 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 11 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15 12.071428571428571 14 0.9230769230769231 1390.02 0 279 11.355524862241651 7.270055610029663 5.364502500051629 3.135027805014831 2.040022724837728 1.3175139025074154 0.843234667122227 0.5337569512537077 10.133636479015847 6.488391114761733 4.325719058562817 2.744195557380866 1.7636625922293712 1.1220977786904331 0.7050546008180487 0.43604888934521646 0.2886751345948129 0.20412414523193154 0.14433756729740646 0.04564354645876384 0.03227486121839514 0.02282177322938192 0.4082482904638631 0 0 0 0.06454972243679027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 11 0 0 669.2115045899259 651.6311259793507 630.7656650980596 566.9684727880693 513.6071228785448 16.548938071081892 14.664183954265127 15.438652989806073 12.664183954265127 11.664183954265127 0.191857393857231 -0.0930832862914087 0.0016633497312809609 -0.004273905174744509 -2.286880313613362e-4 1 2 29.381381999999995 41.820617999999996 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv index 0ce33492e..982d6e8c3 100644 --- a/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv @@ -15,9 +15,11 @@ draft_59657_00013 12,15,20,29,39,47,64,89,94,107,111,113,134,153,169,199,203,207 draft_59657_00014 20,57,94,107,153,207,266,274,292,347,378,390,419,426,508,538,542,559,588,626,692,704,726,727,757,763,775,794,821,914,936,954 draft_59657_00015 15,46,64,134,141,163,207,219,226,234,245,264,279,337,385,390,405,420,435,481,506,508,518,541,563,582,605,615,616,626,631,649,651,662,774,778,802,860,887,889,891,910,948,1018 draft_59657_00016 20,94,126,153,257,318,358,466,480,508,626,727,762,948 +draft_59657_00017 19,20,24,34,46,54,56,57,65,80,86,89,108,124,134,139,144,153,159,163,167,172,192,204,207,239,257,262,269,270,285,298,300,313,317,319,335,347,349,353,358,360,363,364,366,374,384,390,405,422,427,428,434,436,458,461,464,466,467,475,481,486,492,493,508,511,516,524,525,529,530,532,533,535,548,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,642,678,690,692,705,719,720,727,728,751,755,762,763,766,783,789,791,831,870,887,889,900,914,915,917,919,929,936,948,954,959,960,963,968,974,975,977,997 draft_59657_00018 19,20,24,34,46,54,56,57,65,80,86,89,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,298,300,313,319,332,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,569,580,588,595,599,600,603,623,625,626,629,678,690,692,705,719,720,727,728,751,755,762,763,766,783,789,791,831,839,870,887,889,900,914,915,917,919,929,936,943,947,948,954,959,960,963,968,974,975,977,997 draft_59657_00019 20,94,126,153,257,276,370,469,480,486,498,508,601,625,626,719,727,805,850,874,904,1011 draft_59657_00020 19,56,65,89,134,139,146,153,172,192,252,269,311,313,319,326,330,338,374,379,388,405,422,436,443,459,461,464,467,481,486,492,508,524,525,539,558,564,566,580,609,625,626,629,678,690,727,728,755,783,791,805,807,816,887,919,959,960,968,974,975,1009 +draft_59657_00021 19,44,54,56,57,65,89,108,124,134,139,153,163,165,172,192,207,256,269,278,292,300,302,308,319,347,364,369,374,390,405,412,422,436,451,461,464,472,475,481,486,492,508,524,525,538,548,555,558,559,566,580,600,603,622,625,626,629,638,678,680,684,690,692,704,719,728,755,763,783,785,791,850,859,887,900,914,919,936,954,959,960,968,974,975,1020 draft_59657_00022 19,44,54,56,57,65,79,89,121,124,134,139,153,163,165,172,192,256,269,300,302,319,347,364,369,374,405,412,422,436,461,464,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,638,678,680,690,692,719,728,755,763,783,785,791,887,919,936,954,959,960,968,974,975 draft_59657_00023 15,16,20,25,26,50,62,92,94,109,134,136,141,148,163,171,211,220,222,237,304,353,451,469,484,486,499,502,508,514,526,531,539,551,576,598,603,626,645,652,727,750,762,772,801,803,850,904,948,951,1022 draft_59657_00024 20,21,94,153,163,353,476,480,508,530,591,626,719,727,745,752,864,1005 @@ -35,9 +37,11 @@ draft_59657_00035 20,62,94,153,283,391,480,497,508,530,556,626,727,752,755,778,7 draft_59657_00036 54,57,65,70,79,89,121,134,139,153,163,165,245,256,269,300,302,347,364,369,374,405,412,452,460,461,465,481,492,508,523,524,525,555,560,566,588,596,600,615,626,638,657,680,692,716,719,763,765,785,791,833,887,919,928,936,952,954,968,974,976 draft_59657_00037 8,15,20,21,26,58,60,89,94,95,146,153,170,198,207,216,222,231,237,260,261,285,288,330,332,343,347,359,363,381,382,388,425,435,453,461,470,480,492,494,497,499,508,530,562,586,603,606,609,618,626,633,635,651,670,677,688,691,712,719,726,727,746,752,758,772,790,795,802,804,806,807,822,836,872,934,936,948,961,964,974,995,1002,1006,1016 draft_59657_00038 15,20,21,26,58,60,86,89,94,95,146,153,197,207,216,222,231,236,237,261,285,288,330,332,343,347,381,382,388,453,470,474,480,492,494,497,499,508,530,586,606,609,610,618,626,633,670,677,688,691,712,726,727,746,752,758,772,795,802,806,815,820,836,880,923,936,948,961,964,1002 +draft_59657_00039 1,15,20,26,44,60,86,89,94,146,153,159,161,197,207,222,229,231,236,243,261,285,325,330,343,347,379,381,414,453,474,480,489,492,499,508,530,566,606,609,610,613,618,623,626,670,674,677,686,712,726,727,752,758,769,772,793,795,802,806,815,820,851,873,883,923,936,948,949,952,964,971,983,1009,1022 draft_59657_00040 15,20,21,26,58,60,89,94,95,153,207,216,222,231,237,244,261,285,288,330,332,343,382,388,401,453,470,480,492,494,497,499,508,530,586,605,609,618,626,633,655,670,677,688,690,691,726,727,746,752,758,762,772,795,802,806,818,836,933,936,948,961,964,983 draft_59657_00041 15,20,26,44,60,89,94,153,159,161,207,222,229,231,243,244,261,285,330,343,379,401,414,417,453,480,489,492,499,508,530,566,605,609,613,618,623,626,655,659,670,674,677,686,690,726,727,752,758,762,769,772,793,795,802,806,818,851,873,883,936,948,949,952,964,971,983,1009,1022 draft_59657_00042 15,20,26,44,58,60,77,89,94,136,153,161,173,175,207,222,229,231,243,244,261,276,285,318,330,332,343,382,401,453,480,492,499,508,530,605,609,618,626,655,670,677,686,690,726,727,746,752,758,762,769,772,795,802,806,818,836,883,922,933,936,941,948,957,964,971,983,1009 +draft_59657_00043 15,20,26,44,58,60,77,86,89,94,136,146,153,161,173,175,197,207,222,229,231,236,243,261,276,285,318,330,332,343,347,381,382,453,474,480,492,499,508,530,606,609,610,618,626,670,677,686,712,726,727,746,752,758,769,772,795,802,806,815,820,836,880,883,922,923,936,941,948,957,964,971,1002,1009 draft_59657_00044 20,94,112,144,153,266,298,305,373,434,480,508,626,727,767,778,915,993 draft_59657_00045 54,57,65,70,89,134,139,153,163,245,256,266,302,347,369,374,405,412,452,460,461,465,481,508,523,524,555,560,588,596,615,626,638,657,680,692,693,716,719,743,763,765,785,791,796,833,887,919,928,936,952,954,968,974,976 draft_59657_00046 19,20,24,46,54,56,57,65,80,86,89,113,124,134,139,144,153,159,163,167,172,186,192,204,207,262,269,270,298,300,313,319,347,353,360,364,366,374,387,390,405,422,428,434,436,458,461,464,467,475,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,574,580,588,595,599,600,603,607,623,625,626,629,664,678,690,692,705,719,720,727,728,751,755,763,766,783,789,791,831,870,887,900,914,917,919,929,936,948,954,959,960,963,968,974,975,977,997 @@ -95,9 +99,12 @@ draft_59657_00097 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,64 draft_59657_00098 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 draft_59657_00099 5,15,26,52,89,139,153,198,212,263,280,326,414,452,461,468,478,626,677,710,711,719,823,828,836,855,883,936,954 draft_59657_00100 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +draft_59657_00101 7,19,24,49,57,89,167,212,347,467,508,562,588,599,626,692,719,883,936,951,954,962 draft_59657_00102 20,77,88,94,107,117,122,134,153,195,207,250,285,310,366,387,389,395,403,405,436,479,481,508,516,530,551,602,626,637,662,673,727,734,739,757,778,787,866,913,937,938,965,968,989 +draft_59657_00103 19,20,24,31,34,46,54,56,57,65,80,86,89,94,100,124,134,139,144,153,159,163,167,171,172,192,204,207,258,262,269,270,298,300,313,317,319,335,347,349,353,360,363,364,366,373,374,384,390,405,422,428,434,436,458,461,464,467,475,480,481,486,492,493,504,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,642,678,690,692,705,714,719,720,727,728,751,755,763,766,767,770,783,789,791,814,831,837,870,887,889,900,913,914,915,917,919,929,936,948,954,959,960,963,968,974,975,977,997 draft_59657_00104 15,17,20,26,60,89,94,110,119,153,207,220,222,228,231,261,285,288,330,331,337,343,459,470,480,492,494,499,508,526,530,553,566,567,586,618,619,623,626,630,637,650,655,670,677,688,690,698,726,727,752,762,765,772,795,802,806,818,836,936,948,961,964 draft_59657_00105 20,94,96,99,134,153,158,272,372,383,389,457,479,480,487,503,508,522,530,550,603,626,654,662,714,727,752,762,777,778,786,797,812,813,881,893,896,940,968 +draft_59657_00106 22,24,31,49,57,89,140,167,212,227,243,323,347,467,508,588,599,612,626,667,692,719,809,883,936,954 draft_59657_00107 7,19,24,49,57,89,138,299,347,467,508,562,626,678,719,744,833,872,877,883,936,954,962 draft_59657_00108 7,19,24,49,57,89,167,212,347,467,508,562,588,599,626,692,719,883,936,951,954,962 draft_59657_00109 7,19,24,49,57,89,167,212,347,467,508,562,588,599,626,692,719,883,936,951,954,962 @@ -158,6 +165,7 @@ draft_59657_00163 5,10,15,19,20,24,54,56,57,65,89,127,134,139,153,165,167,172,17 draft_59657_00164 20,94,134,153,207,213,277,390,480,508,511,626,661,727,802,948 draft_59657_00165 19,20,44,54,56,57,65,71,89,94,124,125,134,139,153,163,165,169,172,173,192,235,256,269,300,302,319,347,357,361,364,369,374,392,396,405,412,422,436,456,461,464,475,480,481,486,487,492,508,524,525,543,550,555,558,566,580,599,600,603,612,614,625,626,627,629,638,678,680,689,690,692,699,719,725,727,728,755,763,783,785,791,810,843,887,897,898,900,918,919,936,948,954,959,960,967,968,974,975,978 draft_59657_00166 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +draft_59657_00167 19,20,24,34,46,50,54,56,57,62,64,65,80,86,89,106,124,134,139,144,153,154,159,163,167,172,192,204,207,262,269,270,283,298,300,312,313,317,319,335,347,349,353,360,361,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,483,486,492,493,497,508,516,524,525,529,530,532,533,535,548,554,555,556,558,562,566,580,588,595,599,600,603,623,625,626,629,642,662,678,690,692,705,719,720,727,728,751,755,760,763,766,778,781,783,789,791,826,831,850,864,870,877,887,889,900,914,915,917,918,919,929,936,948,954,959,960,963,968,974,975,977,994,997,1004 draft_59657_00168 20,31,86,94,134,137,223,245,351,456,489,506,508,513,626,662,672,727,731,766,866,928,930,968,971,981,997 draft_59657_00169 14,20,94,107,118,128,141,145,153,159,207,209,231,242,250,257,270,284,285,299,327,340,366,403,440,480,481,508,516,530,541,552,563,626,627,635,673,690,692,727,739,757,871,915,917,927,984 draft_59657_00170 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 @@ -189,6 +197,7 @@ draft_59657_00195 15,20,26,44,45,60,80,89,92,99,146,153,159,161,207,222,229,231, draft_59657_00196 15,20,26,44,45,58,60,77,80,89,92,99,136,146,153,159,161,173,175,207,222,229,231,236,243,244,270,276,285,314,318,332,343,360,366,371,382,401,453,479,480,492,499,508,516,530,605,609,618,621,626,655,670,686,690,726,727,746,758,762,769,772,795,802,806,808,818,836,883,922,933,936,941,948,957,964,970,971,983,1009 draft_59657_00197 1,15,20,26,45,60,80,86,89,92,99,146,153,159,197,207,222,231,236,243,270,285,288,314,325,331,343,347,360,366,371,381,414,453,470,474,479,492,494,499,508,516,530,566,567,586,606,609,610,618,621,626,637,641,670,688,692,698,712,726,727,746,752,772,795,802,806,808,815,820,851,884,923,948,949,952,961,964,970,1022 draft_59657_00198 15,20,21,26,45,58,60,80,89,92,95,99,146,153,159,207,216,222,231,236,237,243,244,270,285,288,314,332,343,360,366,371,382,388,401,453,470,479,480,492,494,497,499,508,516,530,586,605,609,618,621,626,633,655,670,688,690,691,726,727,746,758,762,772,795,802,806,808,818,836,933,936,948,961,964,970,983 +draft_59657_00199 15,39,54,57,89,122,134,138,139,153,161,173,185,220,245,267,269,288,340,347,370,379,446,452,454,459,461,506,508,524,533,538,555,569,575,580,582,626,637,645,649,662,671,675,763,784,791,806,836,841,846,850,872,877,901,918,920,930,936,948,954,964,968,974,1019 draft_59657_00200 15,18,23,47,64,67,85,89,113,134,206,207,216,226,245,264,337,390,405,481,506,508,563,582,584,615,626,643,652,662,692,745,768,776,778,785,802,810,851,860,863,887,889,910,948,984,1003,1006 draft_59657_00201 15,54,57,89,122,134,139,153,161,173,185,220,245,266,340,347,370,379,446,452,461,506,508,524,533,538,555,569,575,580,582,584,588,626,649,662,671,675,692,693,743,763,784,791,806,836,841,850,918,920,930,936,948,954,964,968,974,1019 draft_59657_00202 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv index ddf652422..081e8abda 100644 --- a/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv @@ -15,9 +15,11 @@ draft_59657_00013 25,38,43,49,53,54,62,65,75,77,78,79,80,82,83,84,85,90,91,92,95 draft_59657_00014 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 draft_59657_00015 25,38,43,53,54,65,72,77,78,79,80,82,84,90,91,92,95,97,98,100,105,106,108,110,111,113,117,119,120,121,127,131,133,135,137,139,142,143,144,145,146,151,152,153,154,156,157,158,159,160,161,162,163,164,165 draft_59657_00016 89,104,115,123,132,136,139,146,152,154,155,157,159,160,164 +draft_59657_00017 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00018 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00019 50,76,90,91,99,104,123,131,132,136,139,140,146,154,155,157,159,164 draft_59657_00020 29,38,48,57,62,65,69,72,75,77,79,80,82,83,84,85,89,92,95,96,97,98,101,102,105,106,109,110,112,117,120,121,122,124,127,130,131,132,133,135,137,139,140,142,143,146,148,151,152,153,155,156,157,158,159,161,162,163,164,165 +draft_59657_00021 29,38,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,104,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 draft_59657_00022 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 draft_59657_00023 50,66,74,76,99,108,112,115,116,118,123,139,141,147,149,150,154,157,159,160,163,164,165 draft_59657_00024 72,90,91,104,123,131,132,136,139,140,146,147,152,154,155,157,159,164 @@ -35,9 +37,11 @@ draft_59657_00035 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155, draft_59657_00036 29,37,38,43,48,53,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 draft_59657_00037 53,54,57,66,72,89,90,91,96,98,104,105,108,112,115,116,118,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 draft_59657_00038 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 +draft_59657_00039 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 draft_59657_00040 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 draft_59657_00041 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 draft_59657_00042 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +draft_59657_00043 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 draft_59657_00044 53,54,66,72,89,90,91,104,112,123,131,132,136,139,140,146,152,154,155,157,159,164 draft_59657_00045 29,37,38,43,48,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 draft_59657_00046 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 @@ -95,9 +99,12 @@ draft_59657_00097 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143 draft_59657_00098 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 draft_59657_00099 53,54,57,72,82,89,90,91,98,104,109,112,123,127,129,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 draft_59657_00100 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 +draft_59657_00101 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 draft_59657_00102 53,54,65,77,79,80,82,83,84,90,91,92,95,96,100,104,110,111,117,118,120,121,123,128,131,132,136,137,139,142,146,147,151,153,154,155,156,157,158,159,161,162,164,165 +draft_59657_00103 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00104 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 draft_59657_00105 65,83,90,91,96,104,105,121,123,131,132,137,139,147,151,154,155,156,157,159,161,162,163,164,165 +draft_59657_00106 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,136,139,140,143,146,148,150,152,157,159,163,164,165 draft_59657_00107 29,48,49,53,54,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 draft_59657_00108 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 draft_59657_00109 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 @@ -158,6 +165,7 @@ draft_59657_00163 29,38,43,45,48,50,53,54,57,62,65,69,72,75,76,77,79,80,83,84,85 draft_59657_00164 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 draft_59657_00165 29,38,48,49,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,123,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 draft_59657_00166 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_59657_00167 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,99,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00168 37,43,53,54,65,77,80,89,92,95,97,98,106,110,113,117,120,121,123,127,131,136,137,139,140,142,143,146,151,154,156,157,159,161,162,163,164,165 draft_59657_00169 14,54,67,79,82,84,88,90,91,92,95,100,104,110,111,117,118,123,124,128,129,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 draft_59657_00170 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 @@ -189,6 +197,7 @@ draft_59657_00195 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,10 draft_59657_00196 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 draft_59657_00197 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,126,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 draft_59657_00198 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +draft_59657_00199 29,37,48,49,57,62,65,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00200 25,38,43,53,54,65,72,77,79,80,82,84,90,91,92,95,97,98,100,104,105,106,108,110,111,113,117,120,121,127,131,133,135,137,139,142,143,144,145,146,151,152,153,154,156,157,158,159,160,161,162,163,164,165 draft_59657_00201 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 draft_59657_00202 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv index 0a1a48772..4c8106e1d 100644 --- a/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv @@ -15,9 +15,11 @@ draft_59657_00013 10,11,12,13,15,16,17,19,20,21,144,149,150,179,180,181,182,184, draft_59657_00014 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 draft_59657_00015 10,11,12,15,16,17,19,20,179,181,182,184,185,186,256,257,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,359,366,367,375,376,377,378,379,380,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,438,439,440,442,443,444,450,451,452,454,462,465,473,483,485,488,489,494,496,500,505,507,520,524,528,529,531,536,537,539,540,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,612,614,618,622,625,629,637,638,639,648,655,657,658,664,674,675,683,684 draft_59657_00016 10,11,19,20,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,536,580,582,589,618,638,643 +draft_59657_00017 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,433,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 draft_59657_00018 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 draft_59657_00019 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,673,679,682,687,688 draft_59657_00020 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +draft_59657_00021 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,432,437,438,439,442,443,444,448,449,450,451,454,457,463,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,582,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,655,657,658,660,663,664,675,681,682,683,684,685,687,691,692,694,703 draft_59657_00022 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 draft_59657_00023 10,11,12,13,19,20,179,183,284,285,287,309,333,334,335,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,517,525,554,557,565,574,583,600,620,641,661,665,668,672,679,680,689,697,698,709,710,711,712 draft_59657_00024 10,11,19,20,21,284,285,287,309,333,342,345,353,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,687,688,691,694,695 @@ -35,9 +37,11 @@ draft_59657_00035 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441 draft_59657_00036 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 draft_59657_00037 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 draft_59657_00038 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00039 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 draft_59657_00040 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 draft_59657_00041 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 draft_59657_00042 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00043 10,11,12,13,19,20,21,22,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 draft_59657_00044 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 draft_59657_00045 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 draft_59657_00046 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,414,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,660,663,664,675,681,682,683,684,687,691,692,703,709,712 @@ -95,9 +99,12 @@ draft_59657_00097 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348 draft_59657_00098 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 draft_59657_00099 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 draft_59657_00100 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +draft_59657_00101 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 draft_59657_00102 10,11,12,15,16,17,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,440,441,442,443,444,446,447,448,450,451,452,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,603,608,609,612,614,618,637,638,641,644,646,647,655,657,658,660,666,675,681,683,684,685,686,692,696,703 +draft_59657_00103 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,338,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,685,687,691,692,694,695,703,709,711,712 draft_59657_00104 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,682,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 draft_59657_00105 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +draft_59657_00106 10,11,19,20,21,22,31,32,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 draft_59657_00107 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 draft_59657_00108 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 draft_59657_00109 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 @@ -158,6 +165,7 @@ draft_59657_00163 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154, draft_59657_00164 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 draft_59657_00165 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,441,442,443,444,446,447,448,450,451,453,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,549,550,553,554,556,557,561,565,567,568,570,571,572,573,574,575,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,620,622,624,625,629,634,635,637,638,639,640,641,642,655,656,657,658,660,661,663,664,665,666,668,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 draft_59657_00166 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +draft_59657_00167 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,435,438,439,440,442,443,444,447,448,450,451,452,454,457,463,465,473,483,485,486,488,491,492,496,500,505,507,508,517,520,522,524,525,529,531,536,538,539,541,546,548,550,556,557,561,567,568,570,572,573,580,581,583,586,587,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,644,646,647,655,657,658,659,660,661,663,664,675,679,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 draft_59657_00168 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,341,345,352,353,356,358,359,371,372,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,438,440,441,442,443,444,447,450,451,452,453,454,462,465,473,483,485,488,489,491,494,495,496,503,505,507,520,524,525,528,531,536,537,539,540,546,547,549,550,554,556,557,561,567,571,573,574,575,580,581,586,593,594,597,598,601,602,603,614,618,620,622,624,625,629,634,637,638,642,644,646,648,651,655,656,658,660,666,668,672,673,674,675,683,686,687,688 draft_59657_00169 10,11,12,13,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 draft_59657_00170 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 @@ -189,6 +197,7 @@ draft_59657_00195 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284 draft_59657_00196 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 draft_59657_00197 10,11,12,13,15,19,20,21,22,34,35,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,409,415,421,440,444,452,458,459,460,466,529,536,541,580,583,593,614,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 draft_59657_00198 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_59657_00199 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 draft_59657_00200 10,11,12,15,16,17,19,20,179,181,182,184,185,186,256,257,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,356,359,366,367,375,376,377,378,379,380,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,438,439,440,442,443,444,450,451,452,454,465,473,483,485,488,489,494,496,500,505,507,520,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,614,618,622,625,629,637,638,639,644,648,655,657,658,660,664,674,675,683,684 draft_59657_00201 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 draft_59657_00202 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 diff --git a/processed_data/draft_59657/draft_59657_report_canonical.pdf b/processed_data/draft_59657/draft_59657_report_canonical.pdf index b4c71064914319e95c70b041f26f7029cdd3307e..deb29e75f1fbd3bb94431fb44455d695b3b5cc6d 100644 GIT binary patch delta 11916 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z^qJ>{S0*jOwv%;t*k=5$B+;m7TR^Bn{zwsNCCP9|eO!h=cHSrQZj-w>H_cV*$t6kS zx&cqJ`=HD4D@;90_LH&t)5`9H~J`g+}bN6!qTT39$ntPraV+#^J+u9912u$*?3sDZ1ux76fU46#LA*$W4`qwkFh0)AO`fm{2+6nzp@r z>?KHzrXoJ(TbP ztvJwYgns*neH>tPh%!g23>|w;04VY$wO%J_wT;cLdIM9)U7yQaQGzyBFe)D({xZHa zhAd6sv}qFGzkiJKc8oQq_9A0ZCqYNN<6~QKCBud{KFC5hNHREj5~cLjG!K-A4;drz zYZeyzqF6P>-elXB7X#GE`c*)^Zt%wsO0{r&I(^Tsk66!k_URJ{OgJeA1!|+8p*4(% zG2xn+VQzR+gXnbcz9Uk{Ve7x54;5(Da?$=$@2tg$d)TT>nc6f`h(Nq4pEDTNR38u) zk*vAM)fTcQskMU|x23;tOS)-?*3)4BdN#ezx|ohA=uMXO=Yx;7zw|QTj=|UlPZ*{u z6CL!7BWk7D1(u@XKw9JJ0Htpcc6`)pbEQ}`D<~H!%QO1yB1(U*w%0q77Zm%LjGRW6 z>PLC*D}$3$8M`kd$;bWOO_@SNy?=enJ$r{g3@pef!AAGx8a?u7 z(df)cni6FBKg~OpcY4lbL@LErdGK2=i|=D$GWSkXk|BqdOl@_(0tq$nR6jaQ+EYqq z>YdKunjTPw;U~*EyEAhUInQLgRD_oym{c^+GA_f*7?ts1l$M(^@v37++06LmhMt=R3pr6VA-ra?$)>_lF)<}rF2FqnIXoj2j3_Ss<9Wbqo!ia3iSgf$<+h7Es`$8Bu*CU!mS2=M<`EuR4I zf7S8{f_VR94{km_K7oJb`2TO~e1hEn)jFRLH_v|-^K)_YLnB_wpn*W>jEvICGU)#Y D+p9x2 diff --git a/processed_data/draft_59657/draft_59657_report_isomeric.pdf b/processed_data/draft_59657/draft_59657_report_isomeric.pdf index c2ade20f1475827bbad8ee0c52c73082b7c7e023..749402a85fd4288b04a14bf7ab3cde1ed3668c84 100644 GIT binary patch delta 25 ccmbQ7H92d76|1p{v5DzKdvOS3WAqLa0B52Hv;Y7A delta 25 ccmbQ7H92d76{~@PiGlG%dvOS3WAqLa0A`8@oB#j- diff --git a/processed_data/draft_59657/draft_59657_rtdata_canonical_failed.tsv b/processed_data/draft_59657/draft_59657_rtdata_canonical_failed.tsv deleted file mode 100644 index 71376d783..000000000 --- a/processed_data/draft_59657/draft_59657_rtdata_canonical_failed.tsv +++ /dev/null @@ -1,10 +0,0 @@ -id name formula rt smiles.std status inchi.std inchikey.std -draft_59657_00017 Acetoacetyl-CoA C25H40N7O18P3S 22.23 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O Too many requests or server is busy, retry later. -draft_59657_00021 Adenosine diphosphate ribose C15H23N5O14P2 15.65 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(C=O)O)O)O)O)O)N Too many requests or server is busy, retry later. -draft_59657_00039 deoxycholic acid 3-sulfate C24H40O7S 28.14 CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)O)C Too many requests or server is busy, retry later. -draft_59657_00043 Cholic acid 3-sulfate C24H40O8S 27.3 CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)O)C Too many requests or server is busy, retry later. -draft_59657_00101 Inositol-phosphate C6H13O9P 10.291 C1(C(C(C(C(C1O)O)O)OP(=O)(O)O)O)O Too many requests or server is busy, retry later. -draft_59657_00103 HMG-CoA C27H44N7O20P3S 22.83 CC(CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O Too many requests or server is busy, retry later. -draft_59657_00106 inositol 1,4,5-trisphosphate C6H15O15P3 21.47 C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O Too many requests or server is busy, retry later. -draft_59657_00167 Oleoyl-CoA C39H68N7O17P3S 29.7 CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O Too many requests or server is busy, retry later. -draft_59657_00199 TDP C10H16N2O11P2 19.37 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)([O-])OP(=O)([O-])[O-])O Too many requests or server is busy, retry later. diff --git a/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv b/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv index 2f68c488f..71831aae8 100644 --- a/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv +++ b/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv @@ -15,9 +15,11 @@ draft_59657_00013 5,10-Methenyltetrahydrofolic acid C20H21N7O6 10.78 C1C2CN(C=[N draft_59657_00014 6-Phosphogluconic-acid C6H13O10P 15.778 C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15) BIRSGZKFKXLSJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) draft_59657_00015 7,8-Dihydro-L-biopterin (BH2) C9H13N5O3 1.66 CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17) FEMXZDUTFRTWPE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Biopterins and derivatives (CHEMONTID:0001651) NA (NA) draft_59657_00016 Acetoacetic acid C4H6O3 10.4 CC(=O)CC(=O)O InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7) WDJHALXBUFZDSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) +draft_59657_00017 Acetoacetyl-CoA C25H40N7O18P3S 22.23 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41) OJFDKHTZOUZBOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) 3-oxo-acyl CoAs (CHEMONTID:0001328) draft_59657_00018 Acetyl-CoA C23H38N7O17P3S 24.232 CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38) ZSLZBFCDCINBPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) draft_59657_00019 Aconitic acid (cis and/or trans) C6H6O6 18.604 C(C(=CC(=O)O)C(=O)O)C(=O)O InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12) GTZCVFVGUGFEME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) draft_59657_00020 Adenosine 2',3'-cyclic phosphate C10H12N5O6P 12.16 C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) KMYWVDDIPVNLME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 2',3'-cyclic purine nucleotides (CHEMONTID:0001494) NA (NA) +draft_59657_00021 Adenosine diphosphate ribose C15H23N5O14P2 15.65 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(C=O)O)O)O)O)O)N InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h1,4-8,10-12,15,22-26H,2-3H2,(H,27,28)(H,29,30)(H2,16,17,18) PWJFNRJRHXWEPT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) draft_59657_00022 ADP C10H15N5O10P2 17.859 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20) XTWYTFMLZFPYCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) draft_59657_00023 All-trans-Retinoic acid C20H28O2 31.5 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22) SHGAZHPCJJPHSC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Retinoids (CHEMONTID:0001606) NA (NA) NA (NA) draft_59657_00024 alpha-Ketoglutaric acid C5H6O5 15.292 C(CC(=O)O)C(=O)C(=O)O InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) KPGXRSRHYNQIFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Gamma-keto acids and derivatives (CHEMONTID:0001115) NA (NA) NA (NA) @@ -35,9 +37,11 @@ draft_59657_00035 Caprylic-acid C8H16O2 25.82 CCCCCCCC(=O)O InChI=1S/C8H16O2/c1- draft_59657_00036 CDP C9H15N3O11P2 16.443 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18) ZWIADYZPOWUWEW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) draft_59657_00037 Chenodeoxycholic acid 3-B-D-Glucuronide C30H48O10 28 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O)C InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38) GDNGOAUIUTXUES-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) draft_59657_00038 chenodeoxycholic acid 3-sulfate C24H40O7S 28.14 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)C InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30) WHMOBEGYTDWMIG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) +draft_59657_00039 deoxycholic acid 3-sulfate C24H40O7S 28.14 CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)O)C InChI=1S/C24H40O7S/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30) ARGCPGOJOKCMSW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) draft_59657_00040 Chenodeoxycholic acid C24H40O4 29.6 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) RUDATBOHQWOJDD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) draft_59657_00041 Deoxycholic acid C24H40O4 29.6 CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28) KXGVEGMKQFWNSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) draft_59657_00042 Cholic acid C24H40O5 28.89 CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) BHQCQFFYRZLCQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +draft_59657_00043 Cholic acid 3-sulfate C24H40O8S 27.3 CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)O)C InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(32-33(29,30)31)10-14(23)11-19(22)25/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31) AUVYDCOKXDDYKR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) draft_59657_00044 Citric-acid C6H8O7 17.223 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KRKNYBCHXYNGOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) draft_59657_00045 CMP C9H14N3O8P 10.447 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18) IERHLVCPSMICTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) draft_59657_00046 Coenzyme-A C21H36N7O16P3S 23.929 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35) RGJOEKWQDUBAIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside bisphosphates (CHEMONTID:0000026) Purine ribonucleoside 3',5'-bisphosphates (CHEMONTID:0002209) @@ -95,9 +99,12 @@ draft_59657_00097 mannose C6H12O6 1.439 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O draft_59657_00098 galactose C6H12O6 1.439 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) draft_59657_00099 fructose C6H12O6 1.439 C1C(C(C(C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 LKDRXBCSQODPBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) draft_59657_00100 Hexose C6H12O6 10.291 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +draft_59657_00101 Inositol-phosphate C6H13O9P 10.291 C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14) INAPMGSXUVUWAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) draft_59657_00102 Homocarnosine C10H16N4O3 1.04 C1=C(NC=N1)CC(C(=O)O)NC(=O)CCCN InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17) CCLQKVKJOGVQLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +draft_59657_00103 HMG-CoA C27H44N7O20P3S 22.83 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45) CABVTRNMFUVUDM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) 3-hydroxyacyl CoAs (CHEMONTID:0002960) draft_59657_00104 Hyodeoxycholic acid C24H40O4 28.22 CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28) DGABKXLVXPYZII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) draft_59657_00105 Indole-3-propionic acid C11H11NO2 20.36 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) GOLXRNDWAUTYKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +draft_59657_00106 inositol 1,4,5-trisphosphate C6H15O15P3 21.47 C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18) MMWCIQZXVOZEGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) draft_59657_00107 Inositol-1-phosphate C6H13O9P 8.85 C1(C(C(C(C(C1O)O)OP(=O)([O-])[O-])O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2 INAPMGSXUVUWAF-UHFFFAOYSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) draft_59657_00108 Inositol-3-phosphate C6H13O9P 10.61 C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14) INAPMGSXUVUWAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) draft_59657_00109 Inositol-4-phosphate C6H13O9P 8.86 C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14) INAPMGSXUVUWAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) @@ -158,6 +165,7 @@ draft_59657_00163 NADPH C21H30N7O17P3 22.786 C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O draft_59657_00164 DL-3-Hydroxybutyric acid C4H8O3 9.76 CC(CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) WHBMMWSBFZVSSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) draft_59657_00165 Nicotinic acid adenine dinucleotide C21H26N6O15P2 14.7 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1 SENPVEZBRZQVST-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) draft_59657_00166 Nonanoic acid C9H18O2 27.12 CCCCCCCCC(=O)O InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) FBUKVWPVBMHYJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +draft_59657_00167 Oleoyl-CoA C39H68N7O17P3S 29.7 CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54) XDUHQPOXLUAVEE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) draft_59657_00168 Orotic acid C5H4N2O4 10.486 C1=C(NC(=O)NC1=O)C(=O)O InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) PXQPEWDEAKTCGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) draft_59657_00169 Oxiglutathione C20H32N6O12S2 14.905 C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38) YPZRWBKMTBYPTK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) draft_59657_00170 Palmitic-acid C16H32O2 31.692 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) IPCSVZSSVZVIGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) @@ -189,6 +197,7 @@ draft_59657_00195 Taurodeoxycholic Acid C26H45NO6S 28.3 CC(CCC(=O)NCCS(=O)(=O)O) draft_59657_00196 Taurocholic acid C26H45NO7S 27.32 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34) WBWWGRHZICKQGZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) draft_59657_00197 Taurolithocholic acid 3-sulfate C26H45NO8S2 27.39 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34) HSNPMXROZIQAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) draft_59657_00198 Tauroursodeoxycholic acid C26H45NO6S 26.51 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) BHTRKEVKTKCXOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +draft_59657_00199 TDP C10H16N2O11P2 19.37 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)([O-])OP(=O)([O-])[O-])O InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-3 UJLXYODCHAELLY-UHFFFAOYSA-K Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside diphosphates (CHEMONTID:0002150) Pyrimidine 2'-deoxyribonucleoside diphosphates (CHEMONTID:0002156) draft_59657_00200 Tetrahydrobiopterin C9H15N5O3 1.5 CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17) FNKQXYHWGSIFBK-UHFFFAOYSA-N draft_59657_00201 TMP C10H15N2O8P 12.79 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18) GYOZYWVXFNDGLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) draft_59657_00202 Tridecanoic acid C13H26O2 30.3 CCCCCCCCCCCCC(=O)O InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15) SZHOJFHSIKHZHA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) diff --git a/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv b/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv index bdddf799d..025fa7daa 100644 --- a/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv +++ b/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv @@ -1,14 +1,13 @@ id error -draft_59657_00006 14.01066904797051 -draft_59657_00049 6.457301087852423 -draft_59657_00051 7.671890966171425 -draft_59657_00063 4.92659926974212 -draft_59657_00067 5.08721593190546 -draft_59657_00079 4.835664537440044 -draft_59657_00105 4.612538741460092 -draft_59657_00155 9.03942644674948 -draft_59657_00161 4.675863873235386 -draft_59657_00172 7.779019851469947 -draft_59657_00173 7.204559705685048 -draft_59657_00182 6.592613779710893 -draft_59657_00204 9.591379221929838 +draft_59657_00006 14.501284276110038 +draft_59657_00013 4.4158000740461585 +draft_59657_00051 6.726554718281427 +draft_59657_00067 4.279671942623368 +draft_59657_00105 4.367419406963986 +draft_59657_00135 4.416347870412757 +draft_59657_00155 7.841506168011897 +draft_59657_00159 4.515543658055364 +draft_59657_00172 6.481220501193686 +draft_59657_00173 7.794302644621615 +draft_59657_00182 8.051159421109423 +draft_59657_00204 9.72353492315557 From 1c7b538a7380a68d9200b7904e70e144099552aa Mon Sep 17 00:00:00 2001 From: Github Actions Date: Tue, 9 Sep 2025 13:46:41 +0000 Subject: [PATCH 10/10] [no ci] set IDs for newly submitted datasets: 0438; previously draft_59657 --- .../0438_descriptors_canonical_success.tsv | 215 ++++++++++++++++++ .../0438_descriptors_isomeric_success.tsv | 150 ++++++++++++ ...8_fingerprints_ecfp6_canonical_success.tsv | 215 ++++++++++++++++++ ...38_fingerprints_ecfp6_isomeric_success.tsv | 150 ++++++++++++ ...8_fingerprints_maccs_canonical_success.tsv | 215 ++++++++++++++++++ ...38_fingerprints_maccs_isomeric_success.tsv | 150 ++++++++++++ ...fingerprints_pubchem_canonical_success.tsv | 215 ++++++++++++++++++ ..._fingerprints_pubchem_isomeric_success.tsv | 150 ++++++++++++ .../0438_gradient.tsv} | 0 processed_data/0438/0438_info.tsv | 2 + .../0438_metadata.tsv} | 2 +- .../0438_metadata.yaml} | 2 +- .../0438_report_canonical.pdf} | Bin .../0438_report_isomeric.pdf} | Bin .../0438/0438_rtdata_canonical_success.tsv | 215 ++++++++++++++++++ .../0438/0438_rtdata_isomeric_failed.tsv | 66 ++++++ .../0438/0438_rtdata_isomeric_success.tsv | 150 ++++++++++++ .../0438/0438_validation_qspr_outliers.tsv | 13 ++ ...ft_59657_descriptors_canonical_success.tsv | 215 ------------------ ...aft_59657_descriptors_isomeric_success.tsv | 150 ------------ ...7_fingerprints_ecfp6_canonical_success.tsv | 215 ------------------ ...57_fingerprints_ecfp6_isomeric_success.tsv | 150 ------------ ...7_fingerprints_maccs_canonical_success.tsv | 215 ------------------ ...57_fingerprints_maccs_isomeric_success.tsv | 150 ------------ ...fingerprints_pubchem_canonical_success.tsv | 215 ------------------ ..._fingerprints_pubchem_isomeric_success.tsv | 150 ------------ .../draft_59657/draft_59657_info.tsv | 2 - .../draft_59657_rtdata_canonical_success.tsv | 215 ------------------ .../draft_59657_rtdata_isomeric_failed.tsv | 66 ------ .../draft_59657_rtdata_isomeric_success.tsv | 150 ------------ .../draft_59657_validation_qspr_outliers.tsv | 13 -- processed_data/studies.tsv | 2 +- .../0438_gradient.tsv} | 0 raw_data/0438/0438_info.tsv | 2 + .../0438_metadata.tsv} | 2 +- .../0438_metadata.yaml} | 2 +- raw_data/0438/0438_rtdata.tsv | 215 ++++++++++++++++++ raw_data/draft_59657/draft_59657_info.tsv | 2 - raw_data/draft_59657/draft_59657_rtdata.tsv | 215 ------------------ raw_data/studies.tsv | 2 +- 40 files changed, 2129 insertions(+), 2129 deletions(-) create mode 100644 processed_data/0438/0438_descriptors_canonical_success.tsv create mode 100644 processed_data/0438/0438_descriptors_isomeric_success.tsv create mode 100644 processed_data/0438/0438_fingerprints_ecfp6_canonical_success.tsv create mode 100644 processed_data/0438/0438_fingerprints_ecfp6_isomeric_success.tsv create mode 100644 processed_data/0438/0438_fingerprints_maccs_canonical_success.tsv create mode 100644 processed_data/0438/0438_fingerprints_maccs_isomeric_success.tsv create mode 100644 processed_data/0438/0438_fingerprints_pubchem_canonical_success.tsv create mode 100644 processed_data/0438/0438_fingerprints_pubchem_isomeric_success.tsv rename processed_data/{draft_59657/draft_59657_gradient.tsv => 0438/0438_gradient.tsv} (100%) create mode 100644 processed_data/0438/0438_info.tsv rename processed_data/{draft_59657/draft_59657_metadata.tsv => 0438/0438_metadata.tsv} (89%) rename processed_data/{draft_59657/draft_59657_metadata.yaml => 0438/0438_metadata.yaml} (95%) rename processed_data/{draft_59657/draft_59657_report_canonical.pdf => 0438/0438_report_canonical.pdf} (100%) rename processed_data/{draft_59657/draft_59657_report_isomeric.pdf => 0438/0438_report_isomeric.pdf} (100%) create mode 100644 processed_data/0438/0438_rtdata_canonical_success.tsv create mode 100644 processed_data/0438/0438_rtdata_isomeric_failed.tsv create mode 100644 processed_data/0438/0438_rtdata_isomeric_success.tsv create mode 100644 processed_data/0438/0438_validation_qspr_outliers.tsv delete mode 100644 processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv delete mode 100644 processed_data/draft_59657/draft_59657_descriptors_isomeric_success.tsv delete mode 100644 processed_data/draft_59657/draft_59657_fingerprints_ecfp6_canonical_success.tsv delete mode 100644 processed_data/draft_59657/draft_59657_fingerprints_ecfp6_isomeric_success.tsv delete mode 100644 processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv delete mode 100644 processed_data/draft_59657/draft_59657_fingerprints_maccs_isomeric_success.tsv delete mode 100644 processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv delete mode 100644 processed_data/draft_59657/draft_59657_fingerprints_pubchem_isomeric_success.tsv delete mode 100644 processed_data/draft_59657/draft_59657_info.tsv delete mode 100644 processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv delete mode 100644 processed_data/draft_59657/draft_59657_rtdata_isomeric_failed.tsv delete mode 100644 processed_data/draft_59657/draft_59657_rtdata_isomeric_success.tsv delete mode 100644 processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv rename raw_data/{draft_59657/draft_59657_gradient.tsv => 0438/0438_gradient.tsv} (100%) create mode 100644 raw_data/0438/0438_info.tsv rename raw_data/{draft_59657/draft_59657_metadata.tsv => 0438/0438_metadata.tsv} (90%) rename raw_data/{draft_59657/draft_59657_metadata.yaml => 0438/0438_metadata.yaml} (96%) create mode 100644 raw_data/0438/0438_rtdata.tsv delete mode 100644 raw_data/draft_59657/draft_59657_info.tsv delete mode 100644 raw_data/draft_59657/draft_59657_rtdata.tsv diff --git a/processed_data/0438/0438_descriptors_canonical_success.tsv b/processed_data/0438/0438_descriptors_canonical_success.tsv new file mode 100644 index 000000000..675d47c6f --- /dev/null +++ b/processed_data/0438/0438_descriptors_canonical_success.tsv @@ -0,0 +1,215 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0438_00001 11.996319956381495 15.999991830943268 -0.35078386185237254 0.2874356612883496 3.7806388234508415 8.714099231238823 0.5714285714285714 -0.4020000000000002 187.1503459068311 0 5 1.5699999999999998 3 8 13 0 22 0 0 -0.8257000000000005 0.6817804900000008 39.04149999999999 2 1 0 1 0 1 0 0 0 0 0 0 0.554402933086499 64 263 15 24.424472049802283 1.8788055422924832 14.873673426287718 11.96798081347886 2.905692612808859 4.700439718141093 103.7 0.75 0.42857142857142855 0 0 0 0 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a/processed_data/0438/0438_descriptors_isomeric_success.tsv b/processed_data/0438/0438_descriptors_isomeric_success.tsv new file mode 100644 index 000000000..b35592bc9 --- /dev/null +++ b/processed_data/0438/0438_descriptors_isomeric_success.tsv @@ -0,0 +1,150 @@ +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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12,15,20,29,39,47,64,89,94,107,111,113,134,153,169,199,203,207,226,231,245,247,249,261,264,278,289,297,325,337,349,362,374,383,391,405,450,461,464,474,480,481,506,508,512,516,524,528,530,550,582,586,598,602,615,626,635,643,654,662,673,727,736,739,752,765,767,776,778,789,803,821,843,860,874,887,889,890,897,910,942,945,947,960,968 +0438_00014 20,57,94,107,153,207,266,274,292,347,378,390,419,426,508,538,542,559,588,626,692,704,726,727,757,763,775,794,821,914,936,954 +0438_00015 15,46,64,134,141,163,207,219,226,234,245,264,279,337,385,390,405,420,435,481,506,508,518,541,563,582,605,615,616,626,631,649,651,662,774,778,802,860,887,889,891,910,948,1018 +0438_00016 20,94,126,153,257,318,358,466,480,508,626,727,762,948 +0438_00017 19,20,24,34,46,54,56,57,65,80,86,89,108,124,134,139,144,153,159,163,167,172,192,204,207,239,257,262,269,270,285,298,300,313,317,319,335,347,349,353,358,360,363,364,366,374,384,390,405,422,427,428,434,436,458,461,464,466,467,475,481,486,492,493,508,511,516,524,525,529,530,532,533,535,548,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,642,678,690,692,705,719,720,727,728,751,755,762,763,766,783,789,791,831,870,887,889,900,914,915,917,919,929,936,948,954,959,960,963,968,974,975,977,997 +0438_00018 19,20,24,34,46,54,56,57,65,80,86,89,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,298,300,313,319,332,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,569,580,588,595,599,600,603,623,625,626,629,678,690,692,705,719,720,727,728,751,755,762,763,766,783,789,791,831,839,870,887,889,900,914,915,917,919,929,936,943,947,948,954,959,960,963,968,974,975,977,997 +0438_00019 20,94,126,153,257,276,370,469,480,486,498,508,601,625,626,719,727,805,850,874,904,1011 +0438_00020 19,56,65,89,134,139,146,153,172,192,252,269,311,313,319,326,330,338,374,379,388,405,422,436,443,459,461,464,467,481,486,492,508,524,525,539,558,564,566,580,609,625,626,629,678,690,727,728,755,783,791,805,807,816,887,919,959,960,968,974,975,1009 +0438_00021 19,44,54,56,57,65,89,108,124,134,139,153,163,165,172,192,207,256,269,278,292,300,302,308,319,347,364,369,374,390,405,412,422,436,451,461,464,472,475,481,486,492,508,524,525,538,548,555,558,559,566,580,600,603,622,625,626,629,638,678,680,684,690,692,704,719,728,755,763,783,785,791,850,859,887,900,914,919,936,954,959,960,968,974,975,1020 +0438_00022 19,44,54,56,57,65,79,89,121,124,134,139,153,163,165,172,192,256,269,300,302,319,347,364,369,374,405,412,422,436,461,464,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,638,678,680,690,692,719,728,755,763,783,785,791,887,919,936,954,959,960,968,974,975 +0438_00023 15,16,20,25,26,50,62,92,94,109,134,136,141,148,163,171,211,220,222,237,304,353,451,469,484,486,499,502,508,514,526,531,539,551,576,598,603,626,645,652,727,750,762,772,801,803,850,904,948,951,1022 +0438_00024 20,21,94,153,163,353,476,480,508,530,591,626,719,727,745,752,864,1005 +0438_00025 20,58,94,207,297,419,508,626,719,727,748,802,948,950 +0438_00026 19,44,54,56,57,65,89,124,134,139,153,163,172,192,256,266,302,319,347,369,374,405,412,422,436,461,464,481,486,508,524,525,555,558,566,580,588,625,626,629,638,678,680,690,692,693,719,728,743,755,763,783,785,791,796,887,919,936,954,959,960,968,974,975 +0438_00027 20,50,51,62,64,94,101,137,153,154,172,186,283,295,312,321,391,396,441,480,481,508,530,588,626,727,741,752,778,826,850,864,897,948,976,994 +0438_00028 29,89,98,114,134,153,156,207,245,326,390,394,449,453,461,508,534,551,576,578,621,626,640,656,789,878,922,948 +0438_00029 19,44,54,56,57,65,79,89,124,134,139,150,153,163,165,172,192,256,269,300,302,319,347,364,369,374,405,412,422,436,461,464,475,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,638,672,678,680,690,692,719,728,755,763,783,785,791,887,900,919,936,954,959,960,968,974,975 +0438_00030 20,77,94,153,281,480,481,508,530,613,626,727,752,913 +0438_00031 20,28,44,58,65,90,94,108,120,125,126,129,134,153,154,191,207,220,223,245,248,251,266,278,306,332,355,356,367,418,446,457,480,494,506,508,530,554,567,579,582,592,626,662,689,697,727,752,756,783,786,802,807,840,841,850,886,917,923,942,946,948,971,972,1010 +0438_00032 20,28,39,58,65,66,73,77,82,126,129,134,138,153,154,180,191,207,220,223,236,245,248,266,293,299,332,356,357,367,387,391,405,418,423,474,490,494,495,506,508,525,530,541,567,575,579,582,592,614,615,620,627,649,662,663,671,687,689,727,756,772,783,786,840,841,850,853,885,911,918,941,942,946,947,948,949,963,997 +0438_00033 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0438_00034 20,62,94,153,283,332,480,497,508,530,626,727,752,778,803,826,948,968,976,994 +0438_00035 20,62,94,153,283,391,480,497,508,530,556,626,727,752,755,778,781,803,826,918,948,976,994 +0438_00036 54,57,65,70,79,89,121,134,139,153,163,165,245,256,269,300,302,347,364,369,374,405,412,452,460,461,465,481,492,508,523,524,525,555,560,566,588,596,600,615,626,638,657,680,692,716,719,763,765,785,791,833,887,919,928,936,952,954,968,974,976 +0438_00037 8,15,20,21,26,58,60,89,94,95,146,153,170,198,207,216,222,231,237,260,261,285,288,330,332,343,347,359,363,381,382,388,425,435,453,461,470,480,492,494,497,499,508,530,562,586,603,606,609,618,626,633,635,651,670,677,688,691,712,719,726,727,746,752,758,772,790,795,802,804,806,807,822,836,872,934,936,948,961,964,974,995,1002,1006,1016 +0438_00038 15,20,21,26,58,60,86,89,94,95,146,153,197,207,216,222,231,236,237,261,285,288,330,332,343,347,381,382,388,453,470,474,480,492,494,497,499,508,530,586,606,609,610,618,626,633,670,677,688,691,712,726,727,746,752,758,772,795,802,806,815,820,836,880,923,936,948,961,964,1002 +0438_00039 1,15,20,26,44,60,86,89,94,146,153,159,161,197,207,222,229,231,236,243,261,285,325,330,343,347,379,381,414,453,474,480,489,492,499,508,530,566,606,609,610,613,618,623,626,670,674,677,686,712,726,727,752,758,769,772,793,795,802,806,815,820,851,873,883,923,936,948,949,952,964,971,983,1009,1022 +0438_00040 15,20,21,26,58,60,89,94,95,153,207,216,222,231,237,244,261,285,288,330,332,343,382,388,401,453,470,480,492,494,497,499,508,530,586,605,609,618,626,633,655,670,677,688,690,691,726,727,746,752,758,762,772,795,802,806,818,836,933,936,948,961,964,983 +0438_00041 15,20,26,44,60,89,94,153,159,161,207,222,229,231,243,244,261,285,330,343,379,401,414,417,453,480,489,492,499,508,530,566,605,609,613,618,623,626,655,659,670,674,677,686,690,726,727,752,758,762,769,772,793,795,802,806,818,851,873,883,936,948,949,952,964,971,983,1009,1022 +0438_00042 15,20,26,44,58,60,77,89,94,136,153,161,173,175,207,222,229,231,243,244,261,276,285,318,330,332,343,382,401,453,480,492,499,508,530,605,609,618,626,655,670,677,686,690,726,727,746,752,758,762,769,772,795,802,806,818,836,883,922,933,936,941,948,957,964,971,983,1009 +0438_00043 15,20,26,44,58,60,77,86,89,94,136,146,153,161,173,175,197,207,222,229,231,236,243,261,276,285,318,330,332,343,347,381,382,453,474,480,492,499,508,530,606,609,610,618,626,670,677,686,712,726,727,746,752,758,769,772,795,802,806,815,820,836,880,883,922,923,936,941,948,957,964,971,1002,1009 +0438_00044 20,94,112,144,153,266,298,305,373,434,480,508,626,727,767,778,915,993 +0438_00045 54,57,65,70,89,134,139,153,163,245,256,266,302,347,369,374,405,412,452,460,461,465,481,508,523,524,555,560,588,596,615,626,638,657,680,692,693,716,719,743,763,765,785,791,796,833,887,919,928,936,952,954,968,974,976 +0438_00046 19,20,24,46,54,56,57,65,80,86,89,113,124,134,139,144,153,159,163,167,172,186,192,204,207,262,269,270,298,300,313,319,347,353,360,364,366,374,387,390,405,422,428,434,436,458,461,464,467,475,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,574,580,588,595,599,600,603,607,623,625,626,629,664,678,690,692,705,719,720,727,728,751,755,763,766,783,789,791,831,870,887,900,914,917,919,929,936,948,954,959,960,963,968,974,975,977,997 +0438_00047 20,46,53,94,144,153,341,355,480,481,508,541,596,603,626,670,675,678,727,783,948,978 +0438_00048 54,57,65,70,89,114,123,134,138,139,153,163,245,256,267,269,288,302,347,369,374,405,406,412,452,454,459,460,461,465,478,481,508,523,524,555,560,596,615,626,638,645,654,657,680,716,719,763,765,785,791,833,846,849,872,877,887,919,920,928,936,952,954,968,974,976 +0438_00049 15,32,50,63,65,67,79,89,132,134,137,139,146,151,163,166,209,244,271,288,316,319,369,379,383,405,409,422,461,463,508,524,525,539,579,602,626,631,675,680,711,719,731,746,783,797,814,815,816,852,877,910,919,924,936,952,960,963,966,968,974,1005,1013,1015 +0438_00050 4,15,19,32,56,65,89,124,134,139,146,163,172,192,238,252,269,288,319,326,369,383,405,422,436,453,461,464,481,486,508,524,525,539,540,558,566,580,598,625,626,629,678,690,701,711,719,728,755,783,815,816,887,905,908,919,936,952,959,960,968,974,975,979,1009 +0438_00051 14,20,80,94,107,118,128,141,145,153,159,207,209,231,242,250,257,270,284,285,299,327,340,348,366,403,440,480,481,508,516,530,541,552,563,575,626,627,635,662,673,690,692,727,739,757,871,915,917,927,984,1005 +0438_00052 15,19,54,56,57,65,89,122,134,139,153,161,172,266,318,319,347,349,361,405,422,436,445,446,452,461,481,486,508,524,525,555,558,566,580,584,588,625,626,629,678,690,692,693,728,743,755,760,763,783,784,791,836,850,887,920,930,936,954,960,964,968,974,975,1019 +0438_00053 15,19,54,56,57,65,79,89,122,134,139,150,153,161,172,269,300,318,319,347,349,361,364,405,422,436,445,446,452,461,475,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,672,678,690,692,728,755,760,763,783,784,787,791,836,850,887,900,920,930,936,954,960,964,968,974,975,1019 +0438_00054 15,42,54,57,79,89,122,134,139,150,153,161,228,245,269,300,347,364,405,446,452,460,461,465,475,481,492,508,523,524,555,560,566,588,596,600,615,626,632,657,672,692,716,763,765,776,784,787,791,833,836,850,887,900,920,928,930,936,952,954,964,968,974,1019 +0438_00055 8,15,20,26,44,60,89,94,146,153,159,161,170,198,207,222,229,231,243,260,261,285,325,330,343,347,363,379,381,414,425,435,453,461,480,489,492,499,508,530,562,566,603,606,609,613,618,623,626,635,651,670,674,677,686,712,719,726,727,752,758,769,772,790,793,795,802,804,806,807,822,851,872,873,883,934,936,948,949,952,964,971,974,983,995,1006,1009,1016,1022 +0438_00056 4,57,153,187,207,266,278,292,341,347,390,437,508,588,626,684,692,704,745,757,763,821,850,859,914,936,954 +0438_00057 20,94,107,153,207,326,378,390,419,483,508,538,542,576,626,697,704,726,727,794,874,936,992 +0438_00058 57,153,207,236,266,278,292,347,390,457,508,588,626,646,684,692,757,763,770,797,800,850,942,954 +0438_00059 15,54,57,64,67,89,120,122,129,132,134,139,153,161,163,168,245,266,309,319,337,347,386,405,422,446,452,461,481,486,506,508,524,530,555,582,584,588,609,615,626,631,662,669,671,692,693,743,763,783,784,791,792,823,836,850,860,868,887,889,920,930,936,954,964,968,974,1019 +0438_00060 15,54,57,64,67,79,89,120,122,129,132,134,139,150,153,161,163,168,245,269,300,309,319,337,347,364,386,405,422,446,452,461,475,481,486,492,506,508,524,530,555,566,582,588,600,609,615,626,631,662,669,671,672,692,763,783,784,787,791,792,823,836,850,860,868,887,889,900,920,930,936,954,964,968,974,1019 +0438_00061 16,20,35,57,58,153,158,182,201,266,326,347,358,508,588,626,692,727,763,801,898,954 +0438_00062 14,451,494,508,761,948 +0438_00063 20,94,107,153,196,207,231,261,376,390,480,508,530,531,533,610,618,626,727,752,1022 +0438_00064 20,32,57,138,153,203,207,259,274,292,326,347,390,426,441,507,508,538,552,554,559,626,665,669,704,726,727,763,794,844,872,877,898,914,931,936,954 +0438_00065 15,54,57,79,89,122,134,139,150,153,155,161,167,169,236,245,269,277,300,347,364,434,446,452,461,475,492,506,508,524,555,566,569,582,588,600,612,626,657,662,672,692,763,766,784,787,791,805,806,836,850,900,920,930,936,952,954,964,968,974,1019 +0438_00066 20,57,64,79,120,121,153,167,173,234,269,280,346,347,361,364,419,430,492,507,508,523,530,537,566,588,625,626,652,663,692,698,756,757,762,763,801,847,850,896,948,954,960,1014 +0438_00067 10,11,14,20,26,38,64,88,93,94,107,113,134,136,141,152,153,159,199,203,207,231,245,247,261,274,289,297,306,310,321,349,357,374,383,393,405,410,426,461,475,480,481,506,508,511,512,516,518,530,550,580,582,593,602,606,613,615,625,626,635,662,673,676,727,739,752,789,821,860,866,879,887,889,893,897,943,960,968,1017 +0438_00068 16,20,57,153,182,207,225,266,326,347,390,397,482,507,508,538,576,588,626,692,697,704,727,763,788,822,842,844,874,936,951,954,969,990 +0438_00069 20,57,153,203,207,259,266,292,325,326,347,390,507,508,538,559,588,626,665,692,704,705,727,757,763,771,775,821,844,898,914,936,954,969 +0438_00070 20,94,177,265,469,508,511,551,626,727,850 +0438_00071 24,57,73,89,132,153,160,170,311,326,327,330,339,346,347,369,435,461,508,541,562,588,599,626,660,692,719,787,791,936,954,974,988 +0438_00072 57,108,153,207,263,266,274,278,292,347,390,487,508,538,559,588,626,684,692,704,726,757,763,775,821,850,859,914,933,936,954,960 +0438_00073 20,77,94,153,436,480,481,508,530,626,637,727,752,778,791,913,976 +0438_00074 54,57,64,67,79,89,120,121,129,132,134,139,153,163,165,168,244,245,256,269,300,302,309,319,337,347,364,369,374,405,412,422,461,481,486,492,506,508,524,525,532,555,566,582,588,600,615,626,631,638,662,669,680,692,719,720,763,783,785,791,792,797,860,868,876,887,889,919,936,954,968,974 +0438_00075 20,29,68,94,134,170,181,226,352,353,456,489,496,508,515,550,626,635,640,657,665,676,727,928,947,968 +0438_00076 20,57,64,79,120,121,153,167,269,280,346,347,361,364,419,430,492,507,508,523,530,537,566,588,626,652,663,692,698,756,757,762,763,801,847,850,896,948,954,960,1014 +0438_00077 24,57,73,89,132,153,160,170,311,326,327,330,339,346,347,369,435,461,508,541,562,588,599,626,660,692,719,787,791,936,954,974,988 +0438_00078 57,108,153,207,263,266,274,278,292,347,390,487,508,538,559,588,626,684,692,704,726,757,763,775,821,850,859,914,933,936,954,960 +0438_00079 14,20,94,107,118,128,141,145,153,157,186,207,226,231,250,257,270,284,285,366,387,403,427,480,481,508,516,530,566,626,627,635,673,690,692,727,739,757,871,917,927,984,997,1006 +0438_00080 57,153,207,266,292,326,347,390,422,474,508,576,588,626,692,757,763,779,845,891,900,954,955 +0438_00081 20,77,88,94,153,480,481,508,626,649,727 +0438_00082 15,20,21,26,58,60,86,89,94,95,128,146,153,159,197,207,216,222,231,236,237,270,278,285,288,332,343,347,366,371,381,382,388,439,453,470,474,480,492,494,497,499,501,508,516,530,584,586,606,609,610,618,621,626,633,670,688,691,712,726,727,746,752,758,772,795,802,806,815,820,836,871,880,923,927,936,948,961,964,1002 +0438_00083 15,20,21,26,58,60,89,94,95,128,153,159,207,216,222,231,237,244,270,278,285,288,332,343,366,371,382,388,401,439,453,470,480,492,494,497,499,501,508,516,530,584,586,605,609,618,621,626,633,655,670,688,690,691,726,727,746,758,762,772,795,802,806,818,836,871,927,933,936,948,961,964,983 +0438_00084 15,20,26,44,60,89,94,128,153,159,161,207,222,229,231,243,244,270,278,285,343,366,371,379,401,414,417,439,453,480,489,492,499,501,508,516,530,566,584,605,609,613,618,621,623,626,655,659,670,674,686,690,726,727,758,762,769,772,793,795,802,806,818,851,871,873,883,927,936,948,949,952,964,971,983,1009,1022 +0438_00085 15,20,26,44,58,60,77,89,94,128,136,153,159,161,173,175,207,222,229,231,243,244,270,276,278,285,318,332,343,366,371,382,401,439,453,480,492,499,501,508,516,530,584,605,609,618,621,626,655,670,686,690,726,727,746,758,762,769,772,795,802,806,818,836,871,883,922,927,933,936,941,948,957,964,971,983,1009 +0438_00086 15,20,26,44,58,60,77,86,89,94,128,136,146,153,159,161,173,175,197,207,222,229,231,236,243,270,276,278,285,318,332,343,347,366,371,381,382,439,453,474,480,492,499,501,508,516,530,584,606,609,610,618,621,626,670,686,712,726,727,746,752,758,769,772,795,802,806,815,820,836,871,880,883,922,923,927,936,941,948,957,964,971,1002,1009 +0438_00087 15,20,26,60,89,94,128,153,159,207,222,231,244,270,278,285,288,331,343,366,371,401,414,417,439,453,470,480,492,494,499,501,508,516,530,566,567,584,586,605,609,618,621,626,637,641,655,659,670,688,690,692,698,726,727,746,762,772,795,802,806,818,851,871,884,927,936,948,949,952,961,964,1022 +0438_00088 1,15,20,26,60,86,89,94,128,146,153,159,197,207,222,231,236,270,278,285,288,325,331,343,347,366,371,381,414,439,453,470,474,480,492,494,499,501,508,516,530,566,567,584,586,606,609,610,618,621,626,637,641,670,688,692,698,712,726,727,746,752,772,795,802,806,815,820,851,871,884,923,927,948,949,952,961,964,1022 +0438_00089 15,20,21,26,58,60,89,94,95,128,153,159,207,216,222,231,237,244,270,278,285,288,332,343,366,371,382,388,401,439,453,470,480,492,494,497,499,501,508,516,530,584,586,605,609,618,621,626,633,655,670,688,690,691,726,727,746,758,762,772,795,802,806,818,836,871,927,933,936,948,961,964,983 +0438_00090 54,57,64,67,89,120,129,132,134,139,153,163,168,244,245,256,266,302,309,319,337,347,369,374,405,412,422,461,481,486,506,508,524,532,555,582,588,615,626,631,638,662,669,680,692,693,719,720,743,763,783,785,791,792,796,797,860,868,876,887,889,919,936,954,968,974 +0438_00091 54,57,64,67,79,89,120,129,132,134,139,150,153,163,165,168,244,245,256,269,300,302,309,319,337,347,364,369,374,405,412,422,461,475,481,486,492,506,508,524,532,555,566,582,588,600,615,626,631,638,662,669,672,680,692,719,720,763,783,785,791,792,797,860,868,876,887,889,900,919,936,954,968,974 +0438_00092 20,62,94,153,283,391,469,480,497,508,530,556,626,727,752,755,778,803,826,948,976,994 +0438_00093 24,54,57,89,132,153,160,170,266,339,347,369,399,435,461,508,541,542,555,562,588,599,626,660,692,693,719,743,763,785,787,791,796,906,936,954,974 +0438_00094 26,54,57,89,111,138,152,153,178,198,203,230,263,339,347,383,441,461,474,479,508,555,611,626,667,686,719,732,740,741,763,791,829,855,872,874,877,883,936,954,959 +0438_00095 89,562,626,719,936,962 +0438_00096 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0438_00097 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0438_00098 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0438_00099 5,15,26,52,89,139,153,198,212,263,280,326,414,452,461,468,478,626,677,710,711,719,823,828,836,855,883,936,954 +0438_00100 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 +0438_00101 7,19,24,49,57,89,167,212,347,467,508,562,588,599,626,692,719,883,936,951,954,962 +0438_00102 20,77,88,94,107,117,122,134,153,195,207,250,285,310,366,387,389,395,403,405,436,479,481,508,516,530,551,602,626,637,662,673,727,734,739,757,778,787,866,913,937,938,965,968,989 +0438_00103 19,20,24,31,34,46,54,56,57,65,80,86,89,94,100,124,134,139,144,153,159,163,167,171,172,192,204,207,258,262,269,270,298,300,313,317,319,335,347,349,353,360,363,364,366,373,374,384,390,405,422,428,434,436,458,461,464,467,475,480,481,486,492,493,504,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,642,678,690,692,705,714,719,720,727,728,751,755,763,766,767,770,783,789,791,814,831,837,870,887,889,900,913,914,915,917,919,929,936,948,954,959,960,963,968,974,975,977,997 +0438_00104 15,17,20,26,60,89,94,110,119,153,207,220,222,228,231,261,285,288,330,331,337,343,459,470,480,492,494,499,508,526,530,553,566,567,586,618,619,623,626,630,637,650,655,670,677,688,690,698,726,727,752,762,765,772,795,802,806,818,836,936,948,961,964 +0438_00105 20,94,96,99,134,153,158,272,372,383,389,457,479,480,487,503,508,522,530,550,603,626,654,662,714,727,752,762,777,778,786,797,812,813,881,893,896,940,968 +0438_00106 22,24,31,49,57,89,140,167,212,227,243,323,347,467,508,588,599,612,626,667,692,719,809,883,936,954 +0438_00107 7,19,24,49,57,89,138,299,347,467,508,562,626,678,719,744,833,872,877,883,936,954,962 +0438_00108 7,19,24,49,57,89,167,212,347,467,508,562,588,599,626,692,719,883,936,951,954,962 +0438_00109 7,19,24,49,57,89,167,212,347,467,508,562,588,599,626,692,719,883,936,951,954,962 +0438_00110 20,94,107,134,153,207,212,232,390,458,480,508,511,542,568,602,626,727,813,889,909,936 +0438_00111 20,21,26,57,58,79,115,121,153,220,269,347,348,364,430,440,472,492,508,530,566,588,626,683,692,762,763,902,948,954,977 +0438_00112 20,57,79,120,121,146,153,167,269,346,347,364,430,492,507,508,566,588,626,663,692,698,741,757,762,763,850,912,948,954 +0438_00113 20,49,94,134,153,207,480,508,511,612,626,727,802,885,948 +0438_00114 20,58,94,115,126,153,166,257,311,366,480,508,618,626,719,727,730 +0438_00115 20,49,94,153,207,296,353,508,511,591,626,719,727,802,885,941,948,974 +0438_00116 7,14,20,94,153,188,194,353,363,383,508,530,591,626,719,720,727,881,915,948,1005,1015 +0438_00117 20,94,107,141,207,335,481,508,626,727,802,867,948 +0438_00118 20,93,94,107,118,141,153,207,231,250,259,261,341,441,481,490,508,626,635,642,657,659,679,698,704,727,756,778,833,915 +0438_00119 20,83,94,107,118,141,153,207,341,353,440,481,508,511,626,634,635,727 +0438_00120 20,83,93,94,107,118,134,141,153,207,480,481,508,511,626,628,635,727 +0438_00121 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0438_00122 20,94,107,118,141,153,175,186,207,387,481,508,626,635,727,967,1006 +0438_00123 20,54,94,107,118,141,153,207,231,250,261,284,480,481,508,530,626,635,727,730,752,984 +0438_00124 20,94,107,113,118,141,153,207,231,250,284,341,440,481,508,530,616,626,635,727,940,976,984 +0438_00125 20,52,88,94,107,117,118,134,141,151,153,195,207,270,369,387,395,405,479,481,508,626,635,662,727,787,863,866,968,989 +0438_00126 20,50,62,64,101,137,153,154,186,247,283,295,312,341,361,396,440,481,497,508,530,556,569,588,599,659,662,727,741,778,826,850,864,897,918,940,948,994 +0438_00127 20,50,62,64,94,101,137,153,154,186,283,295,312,361,391,396,480,481,497,508,530,556,588,599,626,662,727,741,752,778,803,826,850,864,897,918,948,976,994 +0438_00128 20,52,94,107,141,153,207,236,254,406,454,465,481,508,544,626,727,802,868,948,994 +0438_00129 15,20,26,60,89,94,153,159,207,222,231,244,261,285,288,330,331,343,401,414,417,453,470,480,492,494,499,508,530,566,567,586,605,609,618,626,637,641,655,659,670,677,688,690,692,698,726,727,746,752,762,772,795,802,806,818,851,884,936,948,949,952,961,964,1022 +0438_00130 8,15,20,26,60,89,94,146,153,159,170,198,207,222,231,260,261,285,288,325,330,331,343,347,363,381,414,425,435,453,461,470,480,492,494,499,508,530,562,566,567,586,603,606,609,618,626,635,637,641,651,670,677,688,692,698,712,719,726,727,746,752,772,790,795,802,804,806,807,822,851,872,884,934,936,948,949,952,961,964,974,995,1006,1016,1022 +0438_00131 1,15,20,26,60,86,89,94,146,153,159,197,207,222,231,236,261,285,288,325,330,331,343,347,381,414,453,470,474,480,492,494,499,508,530,566,567,586,606,609,610,618,626,637,641,670,677,688,692,698,712,726,727,746,752,772,795,802,806,815,820,851,884,923,948,949,952,961,964,1022 +0438_00132 20,94,107,205,207,390,508,626,727,802,909,948 +0438_00133 20,39,49,94,107,118,141,153,207,297,481,508,527,626,635,727,802,852,948,949 +0438_00134 20,77,94,107,118,141,153,185,207,225,231,250,424,436,441,458,481,508,626,635,679,727,778,913,916 +0438_00135 20,39,94,107,134,153,196,207,312,390,480,508,511,531,626,727,807 +0438_00136 20,94,107,118,141,153,188,207,214,231,250,363,396,447,481,508,626,635,727,881,915,948,949,992,1015 +0438_00137 20,52,62,72,94,96,107,118,134,141,145,153,182,207,230,270,421,424,481,487,508,550,558,588,626,635,727,864,968,989 +0438_00138 15,20,32,79,89,94,139,233,237,474,508,590,614,626,662,677,727,772 +0438_00139 20,94,107,118,141,153,207,326,377,481,488,508,576,626,635,727 +0438_00140 20,94,107,141,207,390,406,423,481,508,544,563,621,626,727,802,948 +0438_00141 20,52,64,94,96,107,118,134,141,153,182,207,272,372,383,389,407,479,481,487,503,508,550,603,626,635,654,662,714,727,762,778,786,797,812,849,893,896,921,951,968,989 +0438_00142 20,52,72,94,107,118,134,141,153,182,207,270,281,424,481,508,550,558,620,626,635,640,676,697,727,733,819,947,968,970,989 +0438_00143 20,94,107,141,199,207,241,406,481,508,544,626,727,750,802,948 +0438_00144 20,94,126,147,153,257,480,508,626,727 +0438_00145 19,20,24,34,46,54,56,57,65,80,86,89,94,108,124,126,134,139,144,153,159,163,167,172,192,204,207,257,262,269,270,298,300,306,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,480,481,486,492,493,508,511,516,524,525,529,530,532,533,535,548,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,642,678,690,692,705,719,720,727,728,750,751,755,763,766,783,789,791,831,870,887,889,900,910,914,915,917,919,929,936,948,954,959,960,963,968,974,975,977,997 +0438_00146 24,32,57,73,74,89,132,138,153,170,242,311,326,327,330,339,346,347,369,435,461,508,562,626,660,719,744,787,791,872,877,936,954,974,988 +0438_00147 57,108,153,207,263,266,274,278,292,347,390,487,508,538,559,588,626,684,692,704,726,757,763,775,821,850,859,914,933,936,954,960 +0438_00148 14,20,94,107,118,141,153,156,207,231,247,250,262,451,461,481,494,495,508,626,635,705,727,895,921,948 +0438_00149 20,94,211,406,469,486,508,626,627,692,719,727,755,762,850,904,948 +0438_00150 19,20,24,34,46,54,55,56,57,65,80,86,89,94,107,115,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,298,300,313,319,327,335,347,349,353,357,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,678,690,692,705,719,720,727,728,751,755,763,766,783,789,791,802,831,870,887,889,900,914,915,917,919,922,929,936,948,954,959,960,963,968,974,975,977,997 +0438_00151 20,138,144,153,326,373,387,504,508,575,609,626,632,666,727,732,745,767,830,842,948,952,977,982,999 +0438_00152 20,49,57,94,96,100,144,153,266,298,327,330,347,373,411,430,480,504,508,588,626,692,727,732,763,767,948,954,961,977,981,999 +0438_00153 20,26,49,57,79,121,138,144,153,171,269,327,347,364,373,387,430,440,492,504,508,566,575,588,609,626,648,692,727,732,745,763,767,830,902,948,954,961,977,999 +0438_00154 20,94,100,144,153,298,326,373,480,504,508,626,632,666,727,732,767,842,948,952,954,977,999 +0438_00155 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0438_00156 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0438_00157 10,11,20,43,89,94,104,107,118,134,141,153,177,192,207,212,231,245,250,259,260,264,426,441,481,490,506,508,525,547,626,635,642,662,676,679,702,727,767,778,836,878,915,948,1007 +0438_00158 20,77,94,107,128,153,178,192,207,225,231,424,436,458,480,481,504,508,516,602,626,631,637,673,684,727,778,913,927,975,1012,1019 +0438_00159 20,94,107,134,153,167,207,341,480,508,511,516,522,602,626,673,727,739,742,762,797,902,948,960 +0438_00160 19,20,44,54,56,57,65,71,89,123,124,125,134,138,139,153,163,165,172,192,210,235,256,267,269,300,302,319,341,347,357,361,364,369,374,392,396,405,406,412,422,432,436,445,454,459,461,464,480,481,486,487,492,508,524,525,543,550,555,558,566,580,599,600,612,625,626,627,629,638,678,680,689,690,692,699,719,725,727,728,755,763,783,785,791,810,823,843,846,871,877,881,887,897,898,899,918,919,936,948,954,959,960,963,965,968,974,975 +0438_00161 5,15,19,20,44,54,56,57,65,89,124,134,139,153,163,165,172,192,194,200,240,256,269,300,302,319,340,341,347,364,369,374,405,412,422,432,436,461,464,465,475,479,481,486,492,508,509,524,525,531,539,555,558,566,580,600,603,625,626,629,633,638,655,657,678,680,687,690,692,707,719,723,727,728,733,755,763,783,785,791,793,810,842,847,887,900,905,918,919,936,954,959,960,968,974,975 +0438_00162 10,19,20,24,44,54,56,57,65,71,89,123,125,127,134,138,139,153,165,167,172,176,192,210,235,267,269,300,319,336,341,347,357,361,364,369,374,392,395,396,405,406,422,432,436,445,454,459,461,464,467,480,481,486,487,492,508,524,525,543,550,555,558,566,569,580,588,599,600,612,625,626,627,629,678,689,690,692,699,717,719,725,727,728,755,763,766,783,785,791,798,810,823,843,846,871,877,881,887,897,898,899,918,919,936,948,954,959,960,963,965,968,974,975 +0438_00163 5,10,15,19,20,24,54,56,57,65,89,127,134,139,153,165,167,172,176,192,194,200,240,256,269,300,302,319,336,340,341,347,364,369,374,395,405,422,432,436,461,464,465,467,475,479,481,486,492,508,509,524,525,531,539,555,558,566,569,580,588,599,600,603,625,626,629,633,655,657,678,680,687,690,692,707,717,719,723,727,728,733,755,763,766,783,785,791,793,798,810,842,847,887,900,905,918,919,936,954,959,960,968,974,975 +0438_00164 20,94,134,153,207,213,277,390,480,508,511,626,661,727,802,948 +0438_00165 19,20,44,54,56,57,65,71,89,94,124,125,134,139,153,163,165,169,172,173,192,235,256,269,300,302,319,347,357,361,364,369,374,392,396,405,412,422,436,456,461,464,475,480,481,486,487,492,508,524,525,543,550,555,558,566,580,599,600,603,612,614,625,626,627,629,638,678,680,689,690,692,699,719,725,727,728,755,763,783,785,791,810,843,887,897,898,900,918,919,936,948,954,959,960,967,968,974,975,978 +0438_00166 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0438_00167 19,20,24,34,46,50,54,56,57,62,64,65,80,86,89,106,124,134,139,144,153,154,159,163,167,172,192,204,207,262,269,270,283,298,300,312,313,317,319,335,347,349,353,360,361,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,483,486,492,493,497,508,516,524,525,529,530,532,533,535,548,554,555,556,558,562,566,580,588,595,599,600,603,623,625,626,629,642,662,678,690,692,705,719,720,727,728,751,755,760,763,766,778,781,783,789,791,826,831,850,864,870,877,887,889,900,914,915,917,918,919,929,936,948,954,959,960,963,968,974,975,977,994,997,1004 +0438_00168 20,31,86,94,134,137,223,245,351,456,489,506,508,513,626,662,672,727,731,766,866,928,930,968,971,981,997 +0438_00169 14,20,94,107,118,128,141,145,153,159,207,209,231,242,250,257,270,284,285,299,327,340,366,403,440,480,481,508,516,530,541,552,563,626,627,635,673,690,692,727,739,757,871,915,917,927,984 +0438_00170 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0438_00171 19,20,24,34,46,54,56,57,62,65,80,86,89,106,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,283,298,300,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,483,486,492,493,497,508,516,524,525,529,530,532,533,535,548,554,555,556,558,562,566,580,588,595,599,600,603,623,625,626,629,642,662,678,690,692,705,719,720,727,728,751,755,760,763,766,778,781,783,789,791,826,831,870,877,887,889,900,914,915,917,918,919,929,936,948,954,959,960,963,968,974,975,977,994,997,1004 +0438_00172 20,80,113,144,153,159,186,198,207,270,298,313,326,353,360,366,387,390,434,493,503,508,516,529,530,535,554,574,607,626,664,669,681,727,751,766,831,886,917,929,948,977 +0438_00173 20,80,110,144,153,159,198,207,270,298,313,326,353,360,363,366,384,390,407,434,492,493,503,508,516,529,530,535,552,554,626,664,669,681,727,748,751,766,831,886,889,915,917,929,948,977 +0438_00174 20,94,144,145,153,198,207,270,313,326,353,360,390,434,480,493,503,508,516,529,530,535,541,554,626,669,681,727,752,766,857,886,917,948,977 +0438_00175 19,20,24,34,46,54,56,57,62,65,80,89,106,123,124,134,138,139,144,153,159,163,172,192,196,204,207,262,264,267,269,270,283,298,313,317,319,335,340,347,349,353,360,363,366,374,384,390,405,422,428,434,436,446,454,458,459,461,464,467,481,483,486,493,497,508,516,524,525,529,530,532,535,548,554,555,556,558,562,566,580,595,605,623,625,626,629,642,662,678,690,719,720,727,728,744,751,755,760,763,766,778,781,783,789,791,826,831,833,846,849,851,872,877,887,889,909,915,917,918,919,929,936,948,954,959,960,968,974,975,977,994,997,1004 +0438_00176 57,108,153,207,266,278,292,347,390,472,508,538,548,559,588,626,684,692,704,757,763,775,821,850,859,914,936,954,1020 +0438_00177 20,57,94,144,153,154,223,259,280,341,355,421,480,481,508,553,596,603,626,670,692,697,704,727,780,783,880,915,916,948,954 +0438_00178 20,57,58,94,115,172,347,454,508,539,588,626,692,712,719,727,779,872,954,995 +0438_00179 20,57,94,107,118,141,153,199,207,244,266,292,320,347,481,508,512,588,626,635,692,727,757,763,894,954 +0438_00180 19,20,24,34,46,54,56,57,65,80,86,89,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,294,298,300,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,642,672,678,690,692,705,719,720,727,728,751,755,763,766,783,789,791,831,835,856,870,887,889,900,914,915,917,919,929,936,948,954,959,960,963,968,974,975,977,994,997 +0438_00181 15,20,89,94,106,134,163,201,245,264,474,508,527,554,584,590,626,662,677,727,772,1022 +0438_00182 57,81,138,269,347,508,645,872,877,954 +0438_00183 20,67,94,107,118,134,141,148,151,153,165,185,207,225,231,250,251,278,319,326,349,350,420,441,481,508,524,552,558,626,632,635,658,679,727,740,748,778,806,821,850,858,903,944,955,968,994 +0438_00184 20,94,508,626,705,719,727,762,948,982 +0438_00185 20,57,153,161,170,203,207,266,292,326,347,390,507,508,588,626,665,692,704,727,757,763,821,872,898,901,914,923,936,954 +0438_00186 20,153,203,207,259,326,390,483,507,508,538,554,576,626,665,697,704,726,727,794,844,874,898,931,936,992 +0438_00187 153,207,326,390,538,576,626,697,704,726,874,992,997 +0438_00188 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0438_00189 19,20,24,34,46,54,56,57,62,65,80,86,89,106,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,283,298,300,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,483,486,492,493,497,508,516,524,525,529,530,532,533,535,548,554,555,556,558,562,566,580,588,595,599,600,603,623,625,626,629,642,662,678,690,692,705,719,720,727,728,751,755,760,763,766,778,781,783,789,791,826,831,870,877,887,889,900,914,915,917,918,919,929,936,948,954,959,960,963,968,974,975,977,994,997,1004 +0438_00190 20,94,153,391,480,497,508,530,556,626,727,752,778,803,918,976 +0438_00191 20,21,94,153,337,480,508,530,626,727,752 +0438_00192 19,20,21,24,34,46,54,56,57,65,80,86,89,94,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,298,300,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,480,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,562,566,580,588,595,599,600,603,605,623,625,626,629,642,678,690,692,705,719,720,727,728,751,752,755,763,766,783,789,791,831,870,877,887,889,900,914,915,917,919,926,929,936,943,948,954,959,960,963,968,974,975,977,997 +0438_00193 45,77,92,139,146,153,236,413,481,508,609,626,913 +0438_00194 15,20,21,26,45,58,60,80,89,92,95,99,146,153,159,207,216,222,231,236,237,243,244,270,285,288,314,332,343,360,366,371,382,388,401,453,470,479,480,492,494,497,499,508,516,530,586,605,609,618,621,626,633,655,670,688,690,691,726,727,746,758,762,772,795,802,806,808,818,836,933,936,948,961,964,970,983 +0438_00195 15,20,26,44,45,60,80,89,92,99,146,153,159,161,207,222,229,231,236,243,244,270,285,314,343,360,366,371,379,401,414,417,453,479,489,492,499,508,516,530,566,605,609,613,618,621,623,626,655,659,670,674,686,690,726,727,758,762,769,772,793,795,802,806,808,818,851,873,883,936,948,949,952,964,970,971,983,1009,1022 +0438_00196 15,20,26,44,45,58,60,77,80,89,92,99,136,146,153,159,161,173,175,207,222,229,231,236,243,244,270,276,285,314,318,332,343,360,366,371,382,401,453,479,480,492,499,508,516,530,605,609,618,621,626,655,670,686,690,726,727,746,758,762,769,772,795,802,806,808,818,836,883,922,933,936,941,948,957,964,970,971,983,1009 +0438_00197 1,15,20,26,45,60,80,86,89,92,99,146,153,159,197,207,222,231,236,243,270,285,288,314,325,331,343,347,360,366,371,381,414,453,470,474,479,492,494,499,508,516,530,566,567,586,606,609,610,618,621,626,637,641,670,688,692,698,712,726,727,746,752,772,795,802,806,808,815,820,851,884,923,948,949,952,961,964,970,1022 +0438_00198 15,20,21,26,45,58,60,80,89,92,95,99,146,153,159,207,216,222,231,236,237,243,244,270,285,288,314,332,343,360,366,371,382,388,401,453,470,479,480,492,494,497,499,508,516,530,586,605,609,618,621,626,633,655,670,688,690,691,726,727,746,758,762,772,795,802,806,808,818,836,933,936,948,961,964,970,983 +0438_00199 15,39,54,57,89,122,134,138,139,153,161,173,185,220,245,267,269,288,340,347,370,379,446,452,454,459,461,506,508,524,533,538,555,569,575,580,582,626,637,645,649,662,671,675,763,784,791,806,836,841,846,850,872,877,901,918,920,930,936,948,954,964,968,974,1019 +0438_00200 15,18,23,47,64,67,85,89,113,134,206,207,216,226,245,264,337,390,405,481,506,508,563,582,584,615,626,643,652,662,692,745,768,776,778,785,802,810,851,860,863,887,889,910,948,984,1003,1006 +0438_00201 15,54,57,89,122,134,139,153,161,173,185,220,245,266,340,347,370,379,446,452,461,506,508,524,533,538,555,569,575,580,582,584,588,626,649,662,671,675,692,693,743,763,784,791,806,836,841,850,918,920,930,936,948,954,964,968,974,1019 +0438_00202 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0438_00203 15,54,57,79,89,122,134,139,150,153,161,173,185,220,245,269,300,340,347,364,370,379,446,452,461,475,492,506,508,524,533,538,555,566,569,575,580,582,588,600,626,649,662,671,672,675,692,763,784,787,791,806,836,841,850,900,918,920,930,936,948,954,964,968,974,1019 +0438_00204 9,14,15,49,62,67,89,96,115,128,131,134,145,146,149,153,172,175,177,190,210,233,236,237,270,311,350,356,360,395,421,422,450,458,461,467,473,487,508,515,516,524,530,532,550,588,591,596,600,606,614,615,653,662,668,683,700,728,754,756,764,772,778,785,788,817,843,848,870,873,900,968,970,972,981,994,1009,1012 +0438_00205 32,54,57,79,89,121,130,134,139,153,163,165,167,169,236,245,256,269,277,300,302,347,364,369,374,391,412,434,452,461,492,506,508,524,525,555,566,569,588,600,626,638,657,662,680,692,719,763,766,785,791,806,810,919,936,952,954,968,974 +0438_00206 32,54,57,89,130,134,139,153,163,167,169,236,245,256,266,277,302,347,369,374,391,412,434,452,461,506,508,524,555,569,588,626,638,657,662,680,692,693,719,743,763,766,785,791,796,806,810,919,936,952,954,968,974 +0438_00207 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +0438_00208 8,20,24,32,54,57,89,94,125,130,132,134,139,153,163,165,167,169,170,219,236,245,256,269,277,300,302,339,347,363,364,369,374,391,412,425,434,435,452,461,466,475,492,506,508,524,555,562,565,569,600,626,635,638,657,662,677,680,692,719,727,763,766,785,790,791,806,810,840,872,900,905,915,919,936,952,954,968,974,995,1006 +0438_00209 24,32,54,57,73,89,125,130,132,134,139,153,163,165,167,169,170,236,245,256,269,277,300,302,311,326,327,330,339,346,347,364,369,374,391,412,434,435,452,461,466,475,492,506,508,524,555,562,565,569,600,626,638,657,660,662,680,686,692,719,763,766,785,787,791,806,810,900,905,915,919,936,952,954,968,974,988 +0438_00210 20,24,32,54,57,89,130,134,139,153,163,165,167,169,193,236,245,256,263,269,277,300,302,311,326,327,330,346,347,364,369,374,376,391,412,434,435,452,461,466,474,475,492,494,506,508,516,524,536,545,555,558,565,569,600,611,626,638,641,657,662,680,692,719,727,762,763,766,773,785,787,791,806,810,900,905,915,919,936,948,952,954,960,968,974 +0438_00211 15,20,21,26,58,60,89,94,95,153,207,216,222,231,237,244,261,285,288,330,332,343,382,388,401,453,470,480,492,494,497,499,508,530,586,605,609,618,626,633,655,670,677,688,690,691,726,727,746,752,758,762,772,795,802,806,818,836,933,936,948,961,964,983 +0438_00212 32,54,57,79,89,130,134,139,150,153,163,165,167,169,236,245,256,269,277,300,302,347,364,369,374,391,412,434,452,461,475,492,506,508,524,555,566,569,588,600,626,638,657,662,672,680,692,719,763,766,785,791,806,810,900,919,936,952,954,968,974 +0438_00213 20,62,94,153,434,480,508,530,626,727,752,778,826,948,968,976,994 +0438_00214 20,57,153,161,170,203,207,266,292,326,347,390,507,508,588,626,665,692,704,727,757,763,821,872,898,901,914,923,936,954 diff --git a/processed_data/0438/0438_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0438/0438_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..ed465b1f2 --- /dev/null +++ b/processed_data/0438/0438_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,150 @@ +id bits.on +0438_00004 15,35,57,89,109,127,128,134,139,153,173,245,266,283,314,346,347,405,413,442,452,460,461,465,481,508,523,524,555,560,588,596,615,626,657,687,692,716,743,763,765,814,816,824,833,887,894,924,928,932,936,952,954,964,968,974,980 +0438_00007 20,57,113,138,190,207,298,347,387,438,508,571,626,656,692,718,727,769,802,877,948,954,1011 +0438_00008 5,15,20,26,35,39,42,49,60,64,76,85,87,89,94,107,118,120,152,153,170,180,207,222,228,231,252,275,285,290,316,326,351,356,368,370,391,401,408,420,424,437,497,499,508,515,541,552,594,602,609,626,664,677,690,726,727,753,755,758,759,772,778,802,818,860,878,890,920,936,948,949,964,976,999,1009 +0438_00009 20,87,94,153,207,254,419,432,500,508,626,654,719,727,731,748,802,948,994 +0438_00010 20,57,94,107,153,207,266,292,347,368,390,398,436,500,508,588,626,692,694,727,757,763,872,915,954 +0438_00012 11,20,57,94,100,107,153,207,266,274,289,292,347,390,508,588,599,603,620,626,692,701,727,757,758,763,954,978 +0438_00013 12,15,20,47,56,64,89,94,97,107,111,134,153,169,202,203,207,223,226,231,245,249,261,264,278,289,297,325,337,362,367,374,391,405,450,474,480,481,496,506,508,516,524,528,530,550,559,582,586,588,598,615,626,635,643,654,655,662,727,736,739,752,767,776,778,789,803,810,821,843,860,874,887,889,890,893,896,897,910,942,945,950,968,1005 +0438_00014 11,20,37,55,57,65,87,94,107,153,207,266,274,292,347,390,508,533,538,588,626,646,692,701,727,757,758,763,941,954,978,1015 +0438_00015 15,64,74,124,134,141,163,207,226,239,245,264,279,299,337,390,405,435,481,506,508,514,541,582,605,615,616,626,631,649,651,662,774,778,802,860,884,887,889,910,948,1000,1015,1018,1020 +0438_00017 19,20,24,34,56,57,65,80,86,89,108,134,139,144,153,155,159,167,172,173,204,207,212,239,257,269,270,275,285,287,298,300,313,317,319,335,347,349,358,360,363,364,366,369,384,387,390,401,405,415,422,423,427,436,442,461,466,467,475,481,486,492,499,502,508,511,516,524,525,530,535,548,554,555,558,566,580,588,599,603,625,626,629,642,653,660,678,688,690,692,719,727,728,749,751,755,761,762,763,783,831,860,887,888,889,891,900,912,914,915,917,925,929,936,948,954,960,963,968,974,975,977,980,990 +0438_00018 19,20,24,34,56,57,65,80,86,89,134,139,144,153,155,159,167,172,173,204,207,212,269,270,275,287,298,300,313,319,332,335,347,349,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,481,486,492,499,502,508,516,524,525,530,535,548,554,555,558,566,569,580,588,599,603,625,626,629,653,660,678,688,690,692,719,727,728,749,751,755,761,762,763,783,831,839,860,887,888,889,891,900,912,914,915,917,925,929,936,943,947,948,954,960,963,968,974,975,977,980,990 +0438_00021 19,34,56,57,65,89,134,139,153,155,159,170,172,173,177,197,207,212,257,269,278,292,300,319,347,351,364,387,390,401,405,422,436,442,461,475,476,481,486,492,508,524,525,532,538,555,558,560,566,580,603,622,623,625,626,629,653,655,678,684,690,692,701,719,728,755,758,763,783,820,850,860,874,887,900,935,936,954,960,968,974,975,980,990,997 +0438_00022 19,56,57,65,79,89,121,134,139,153,155,159,172,173,177,197,212,257,269,300,319,347,351,364,387,401,405,422,436,442,461,481,486,492,508,524,525,555,558,566,580,588,625,626,629,653,678,690,692,719,728,755,763,783,860,874,887,935,936,954,960,968,974,975,980,990,997 +0438_00023 15,16,20,25,26,50,62,92,94,109,134,136,141,148,163,171,211,220,222,237,304,353,451,469,484,486,499,502,508,514,526,531,539,551,576,598,603,626,645,652,727,750,762,772,801,803,850,904,948,951,1022 +0438_00026 19,56,57,65,76,89,109,134,139,153,155,159,172,173,177,197,212,266,319,347,351,387,401,405,422,436,442,461,481,486,508,524,525,555,558,566,580,588,625,626,629,653,678,690,692,719,728,743,755,763,783,874,887,935,936,954,960,968,974,975,980,990,997 +0438_00027 20,50,51,62,64,94,101,137,153,154,172,186,283,295,312,321,391,396,441,480,481,508,530,588,626,727,741,752,778,826,850,864,897,948,976,994 +0438_00028 89,134,153,207,210,245,252,326,388,390,426,461,464,475,508,534,551,576,626,640,656,676,789,803,873,948,981,1008 +0438_00029 19,56,57,65,79,89,134,139,150,153,155,159,172,173,177,197,212,257,269,300,319,347,351,364,387,401,405,422,436,442,461,475,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,653,672,678,690,692,719,728,755,763,783,791,860,874,887,900,935,936,954,960,968,974,975,980,990,997 +0438_00031 20,28,44,58,65,90,94,108,120,125,126,129,134,153,154,191,207,220,223,245,248,251,266,278,306,332,355,356,367,418,446,457,480,494,506,508,530,554,567,579,582,592,626,662,689,697,727,752,756,783,786,802,807,840,841,850,886,917,923,942,946,948,971,972,1010 +0438_00032 20,28,39,58,65,66,73,77,82,126,129,134,138,153,154,180,191,207,220,223,236,245,248,266,293,299,332,356,357,367,387,391,405,418,423,474,490,494,495,506,508,525,530,541,567,575,579,582,592,614,615,620,627,649,662,663,671,687,689,727,756,772,783,786,840,841,850,853,885,911,918,941,942,946,947,948,949,963,997 +0438_00036 57,79,89,121,134,139,153,159,173,177,197,212,245,257,269,274,300,347,351,364,387,401,405,442,452,460,461,465,481,492,508,523,524,525,555,560,566,588,596,615,626,631,657,681,692,716,719,763,765,807,833,860,874,887,928,936,952,954,968,974,980,997 +0438_00037 8,15,20,26,39,47,60,64,71,76,85,87,89,94,120,146,153,163,170,182,207,215,216,222,223,228,231,245,249,260,261,285,300,347,381,391,398,424,461,478,480,491,493,499,500,503,508,530,539,558,562,580,585,586,588,590,594,606,609,614,626,635,664,677,697,710,719,726,727,741,752,758,759,767,772,801,802,860,872,909,915,928,936,948,964,967,972,974,976 +0438_00038 15,20,26,39,60,71,76,85,86,87,89,94,120,146,153,163,170,182,197,204,207,215,222,223,228,231,236,261,285,347,381,391,398,424,479,480,491,499,503,508,530,580,589,594,606,609,614,626,664,689,697,710,726,727,741,752,758,759,772,801,802,820,860,909,910,915,923,936,948,964,967,972,976 +0438_00039 5,15,20,26,49,60,76,85,86,87,89,94,108,118,146,153,163,166,182,197,204,207,222,228,231,236,261,281,285,326,347,351,352,381,402,408,424,480,482,499,508,530,566,589,606,609,626,657,689,710,713,727,741,752,753,759,772,777,802,820,851,860,879,910,923,936,948,964,969,976,987,998,999,1003,1009,1022 +0438_00040 15,20,26,39,60,71,76,85,87,89,94,120,153,163,170,182,207,215,222,223,231,252,261,285,290,316,370,391,398,401,424,437,480,491,499,503,508,530,580,594,602,609,614,626,664,690,697,710,726,727,752,758,759,772,801,802,818,860,909,915,936,948,964,967,972,976 +0438_00041 5,15,20,26,49,60,76,85,87,89,94,108,118,153,163,182,207,222,228,231,252,261,281,285,290,316,326,340,351,352,401,402,408,424,437,480,482,499,508,530,566,609,626,657,690,710,713,727,752,753,759,772,777,802,818,851,860,879,936,948,964,969,976,987,999,1003,1009,1015,1022 +0438_00042 5,15,20,26,35,39,49,60,64,76,85,87,89,94,118,120,152,153,163,170,180,182,207,222,228,231,252,261,281,285,290,316,326,351,368,370,391,401,408,420,424,437,480,499,508,530,552,594,602,609,626,664,690,710,726,727,752,753,758,759,772,802,818,860,936,948,949,964,976,999,1009 +0438_00043 5,15,20,26,35,39,49,60,64,76,85,86,87,89,94,118,120,146,152,153,163,170,180,182,197,204,207,222,228,231,236,261,281,285,326,347,351,368,381,391,408,420,424,479,480,499,508,530,552,589,594,606,609,626,664,689,710,726,727,741,752,753,758,759,772,802,820,860,910,923,936,948,949,964,976,999,1009 +0438_00045 57,76,89,109,134,139,153,159,173,177,197,212,245,266,274,347,351,387,401,405,442,452,460,461,465,481,508,523,524,555,560,588,596,615,626,631,657,681,692,716,719,743,763,765,807,833,874,887,928,936,952,954,968,974,980,997 +0438_00046 19,20,24,56,57,65,80,86,89,113,134,139,144,153,155,159,167,172,173,186,204,207,212,269,270,275,287,298,300,313,319,347,353,360,364,366,369,387,390,401,405,415,422,423,436,442,461,467,475,481,486,492,499,502,508,516,524,525,530,535,548,554,555,558,566,574,580,588,599,603,607,625,626,629,653,660,664,678,688,690,692,719,727,728,749,751,755,761,763,783,831,860,887,888,891,900,912,914,917,925,929,936,948,954,960,963,968,974,975,977,980,990 +0438_00048 57,89,114,123,134,138,139,153,159,173,177,197,212,233,245,267,269,274,288,347,351,387,401,405,442,452,459,460,461,465,478,481,508,523,524,555,560,596,615,626,631,645,654,657,681,710,716,719,763,765,807,833,846,849,872,874,877,887,920,928,936,952,954,968,974,980,997 +0438_00049 14,15,41,50,63,67,79,89,132,134,137,139,145,146,159,163,166,212,234,274,288,304,316,319,352,369,401,405,422,424,461,463,491,508,524,525,539,547,613,622,626,631,666,675,691,711,718,719,731,746,747,783,804,814,815,816,818,924,936,960,968,974,985,1013,1015 +0438_00050 15,19,56,65,89,134,139,146,152,155,168,172,212,251,252,267,269,288,318,319,369,401,405,422,427,436,461,481,486,508,524,525,539,540,547,557,558,566,580,625,626,629,653,678,690,691,711,719,728,741,747,754,755,769,783,816,817,887,936,960,968,974,975,979,990,1009 +0438_00051 20,56,80,94,105,107,112,118,128,129,141,153,207,209,217,231,242,257,270,279,348,365,366,429,480,481,507,508,516,530,552,567,575,583,626,635,662,674,692,727,739,757,776,789,790,812,824,829,871,915,917,927,947,1005 +0438_00052 15,19,56,57,65,89,109,127,128,134,139,153,172,173,266,283,314,319,347,405,413,422,436,442,461,480,481,486,508,524,525,555,558,566,580,588,625,626,629,678,687,690,692,717,728,743,755,763,781,783,794,814,816,824,887,932,936,954,960,964,968,974,975,980,1021 +0438_00053 15,19,56,57,65,79,89,127,128,134,139,150,153,172,173,269,283,300,314,319,347,364,405,413,422,436,442,461,475,480,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,672,678,687,690,692,717,728,755,763,781,783,791,794,814,824,860,887,900,932,936,954,960,964,968,974,975,980,1021 +0438_00054 15,35,57,79,89,127,128,134,139,150,153,173,245,269,283,300,314,346,347,364,405,413,442,452,460,461,465,475,481,492,508,523,524,555,560,566,588,596,600,615,626,657,672,687,692,716,763,765,791,814,824,833,860,887,894,900,924,928,932,936,952,954,964,968,974,980 +0438_00055 5,7,15,20,26,37,47,49,60,76,85,87,89,94,108,118,146,153,163,182,195,204,207,216,222,228,231,247,249,260,261,281,285,300,326,337,347,351,352,381,402,408,424,461,478,480,482,493,499,508,530,562,566,586,590,606,609,626,657,677,710,713,719,727,741,752,753,759,772,777,779,799,802,851,860,865,879,928,936,948,950,964,969,973,974,976,987,998,999,1003,1009,1022 +0438_00056 57,153,154,207,230,266,274,278,288,292,347,378,390,508,588,623,626,684,692,701,757,758,763,820,850,954 +0438_00057 11,15,20,65,94,107,153,207,323,326,390,508,533,538,562,576,626,646,701,727,839,941,978,1015 +0438_00058 57,103,153,155,207,266,278,292,347,390,487,508,588,591,626,684,692,744,757,761,763,850,896,954 +0438_00059 15,50,57,64,67,70,89,109,120,127,128,129,131,132,134,139,153,163,168,173,245,266,283,309,314,319,337,347,405,413,422,442,461,481,486,506,508,524,555,582,588,615,626,631,662,669,687,692,743,763,783,791,792,814,816,824,853,860,868,887,889,932,936,954,964,968,974,980 +0438_00060 15,50,57,64,67,70,79,89,120,127,128,129,131,132,134,139,150,153,163,168,173,245,269,283,300,309,314,319,337,347,364,405,413,422,442,461,475,481,486,492,506,508,524,555,566,582,588,600,615,626,631,662,669,672,687,692,763,783,791,792,814,824,853,860,868,887,889,900,932,936,954,964,968,974,980 +0438_00064 20,55,57,83,138,153,207,244,278,291,292,325,326,347,390,393,441,507,508,533,538,552,588,620,626,662,665,701,727,758,763,872,877,898,954,1011 +0438_00065 15,57,79,89,127,128,134,139,150,153,167,169,173,236,245,269,277,283,300,314,347,364,413,434,440,442,452,461,475,492,506,508,524,555,566,569,588,600,620,626,657,662,672,687,692,763,764,766,791,806,814,824,860,900,932,936,952,954,964,968,974,980 +0438_00066 20,57,64,79,120,121,153,167,173,234,269,280,346,347,361,364,419,430,492,507,508,523,530,537,566,588,625,626,652,663,692,698,756,757,762,763,801,847,850,896,948,954,960,1014 +0438_00067 10,11,14,20,26,38,56,64,88,93,94,97,107,134,136,141,152,153,159,202,203,207,231,245,261,274,289,297,306,310,321,357,367,374,393,405,410,426,475,480,481,506,508,511,516,518,530,550,580,582,588,593,606,613,615,625,626,635,655,662,676,727,739,752,789,810,821,860,866,879,887,889,893,896,897,943,968,1005,1017 +0438_00068 15,16,20,40,50,51,57,114,153,182,185,207,225,266,278,311,323,326,347,390,446,482,507,508,538,576,588,620,626,692,701,727,763,954 +0438_00069 20,37,57,75,114,153,207,236,266,274,278,291,292,325,326,347,383,390,507,508,538,588,620,626,665,692,701,727,757,758,763,898,954 +0438_00070 20,94,177,265,469,508,511,551,626,727,850 +0438_00071 15,24,57,60,67,85,87,89,153,206,229,282,300,311,326,347,410,442,461,508,527,562,588,599,626,692,719,743,894,936,954,974 +0438_00074 57,64,67,79,89,120,121,129,132,134,139,145,153,159,163,168,173,177,197,209,212,245,257,269,300,304,309,319,337,347,351,364,387,401,405,422,442,461,481,486,492,506,508,524,525,555,566,582,588,615,626,631,662,669,692,719,722,763,783,792,860,868,874,887,889,936,954,968,974,980,997,1004 +0438_00076 20,57,64,79,120,121,153,167,269,280,346,347,361,364,419,430,492,507,508,523,530,537,566,588,626,652,663,692,698,756,757,762,763,801,847,850,896,948,954,960,1014 +0438_00077 15,24,57,60,67,85,87,89,153,206,311,326,347,351,402,410,442,461,508,523,527,562,588,599,626,689,692,719,743,894,936,954,974 +0438_00078 37,55,57,153,170,207,266,274,278,292,347,359,390,508,533,538,588,623,626,684,692,701,757,758,763,820,850,913,954,1010,1016 +0438_00079 20,56,94,105,107,128,129,141,153,186,207,217,231,257,270,357,365,366,387,480,481,508,516,530,583,626,674,692,706,727,739,757,776,789,812,829,834,871,917,927,947,952,1006 +0438_00082 4,15,20,26,39,60,71,76,85,86,87,89,94,120,128,146,153,159,163,170,197,204,207,215,222,223,228,231,236,270,278,285,347,366,381,391,398,424,439,479,480,491,499,501,503,508,516,524,530,580,584,589,594,606,609,614,626,664,689,697,726,727,741,758,759,772,801,802,820,860,871,909,910,915,923,927,936,948,964,967,972,976 +0438_00083 4,15,20,26,39,60,71,76,85,87,89,94,120,128,153,159,163,170,207,215,222,223,231,252,270,278,285,290,316,366,370,391,398,401,424,437,439,480,491,499,501,503,508,516,524,530,580,584,594,602,609,614,626,664,690,697,726,727,758,759,772,801,802,818,860,871,909,915,927,936,948,964,967,972,976 +0438_00084 4,5,15,20,26,49,60,76,85,87,89,94,108,118,128,153,159,163,207,222,228,231,252,270,278,281,285,290,316,326,340,351,352,366,401,402,408,424,437,439,480,482,499,501,508,516,524,530,566,584,609,626,657,690,713,727,753,759,772,777,802,818,851,860,871,879,927,936,948,964,969,976,987,999,1003,1009,1015,1022 +0438_00085 4,5,15,20,26,35,39,49,60,64,76,85,87,89,94,118,120,128,152,153,159,163,170,180,207,222,228,231,252,270,278,281,285,290,316,326,351,366,368,370,391,401,408,420,424,437,439,480,499,501,508,516,524,530,552,584,594,602,609,626,664,690,726,727,753,758,759,772,802,818,860,871,927,936,948,949,964,976,999,1009 +0438_00087 4,15,20,26,49,60,72,76,85,87,89,94,108,128,153,159,163,205,207,215,222,223,231,252,270,278,285,290,316,340,366,401,424,437,439,480,499,501,503,508,516,524,530,566,584,594,609,613,626,632,690,697,705,727,759,772,801,802,818,851,852,860,871,879,887,909,927,936,948,964,969,976,987,1015,1022 +0438_00088 4,15,20,26,49,60,72,76,85,86,87,89,94,108,128,146,153,159,163,166,197,204,205,207,215,222,223,231,236,270,278,285,347,366,381,424,439,480,499,501,503,508,516,524,530,566,584,589,594,606,609,613,626,632,689,697,705,727,741,759,772,801,802,820,851,852,860,871,879,887,909,910,923,927,948,964,969,976,987,998,1022 +0438_00089 4,5,15,20,26,60,71,76,85,87,89,94,128,153,159,163,207,215,222,223,231,252,270,278,285,290,316,366,398,401,413,424,426,437,439,459,480,491,497,499,501,503,508,516,524,530,551,580,584,594,602,609,614,626,668,690,697,726,727,738,758,759,772,801,802,818,837,850,860,871,909,927,936,948,964,976 +0438_00090 57,64,67,76,89,109,120,129,132,134,139,145,153,159,163,168,173,177,197,209,212,245,266,304,309,319,337,347,351,387,401,405,422,442,461,481,486,506,508,524,555,582,588,615,626,631,662,669,692,719,722,743,763,783,792,860,868,874,887,889,936,954,968,974,980,997,1004 +0438_00091 57,64,67,79,89,120,129,132,134,139,145,150,153,159,163,168,173,177,197,209,212,245,257,269,300,304,309,319,337,347,351,364,387,401,405,422,442,461,475,481,486,492,506,508,524,555,566,582,588,600,615,626,631,662,669,672,692,719,722,763,783,791,792,860,868,874,887,889,900,936,954,968,974,980,997,1004 +0438_00093 15,24,57,60,67,76,87,89,109,153,173,177,206,266,279,288,347,351,410,442,461,508,523,527,555,562,588,599,626,692,719,743,763,894,934,936,954,974 +0438_00094 26,57,68,89,94,111,138,153,173,230,232,347,414,441,442,449,461,477,508,510,555,557,619,623,626,646,719,755,762,763,829,855,872,877,878,879,895,936,954,959,985 +0438_00096 22,85,89,153,187,266,268,311,326,351,442,461,562,626,647,658,689,719,743,757,864,936,974,986 +0438_00097 22,85,89,153,187,197,212,218,268,311,326,351,442,461,562,612,626,647,689,719,743,757,936,974 +0438_00098 22,85,89,153,187,229,268,300,311,326,442,461,562,626,647,651,658,719,743,786,864,936,974,986 +0438_00099 15,26,31,39,89,126,139,153,212,263,280,301,326,390,414,461,475,549,557,626,711,719,797,806,809,855,877,936 +0438_00101 7,24,49,57,89,126,167,206,212,347,467,508,562,588,599,626,691,692,719,777,936,954,962 +0438_00102 20,21,22,56,77,88,94,107,117,134,153,195,207,234,366,387,395,403,405,436,468,479,481,508,516,530,611,626,637,655,662,727,734,739,757,778,787,806,829,866,913,937,950,968,989 +0438_00103 19,20,24,31,34,56,57,65,80,86,89,94,100,134,139,144,153,155,159,167,171,172,173,204,207,212,258,269,270,275,287,298,300,313,317,319,335,347,349,360,363,364,366,369,373,384,387,390,401,405,415,422,423,436,442,461,467,475,480,481,486,492,499,502,504,508,516,524,525,530,535,548,554,555,558,566,580,588,599,603,613,625,626,629,642,653,660,678,688,690,692,714,719,727,728,749,751,755,761,763,767,783,814,831,837,860,887,888,889,891,900,912,913,914,915,917,925,929,936,948,954,960,963,968,974,975,977,980,990 +0438_00104 11,15,20,26,49,60,76,85,87,89,94,153,163,171,182,199,205,207,215,222,223,224,231,235,261,268,285,290,316,341,413,427,455,480,499,503,508,530,566,594,613,626,640,690,697,710,722,723,727,752,759,772,801,802,818,823,860,887,909,936,943,948,964,976,1012,1023 +0438_00106 7,24,49,57,89,165,167,212,221,285,323,347,366,445,467,469,470,508,517,588,599,626,692,719,851,936,954 +0438_00107 24,49,57,89,138,347,445,467,508,528,562,626,678,719,744,833,855,872,877,936,950,954,962,994 +0438_00108 24,49,57,89,167,212,347,382,445,467,508,528,562,588,599,626,692,719,855,936,950,954,962 +0438_00109 7,24,49,57,89,167,206,212,347,445,467,508,562,588,599,626,691,692,719,855,874,936,950,954,962 +0438_00117 20,94,107,141,207,481,508,551,626,727,802,948,964 +0438_00118 20,93,94,107,141,153,202,207,217,231,259,261,341,463,481,508,545,626,642,659,698,704,727,756,771,776,778,789,833,915 +0438_00119 20,94,107,116,141,153,207,340,341,353,440,481,508,511,626,727,776,779,789 +0438_00120 4,20,94,107,116,134,141,153,207,480,481,508,511,626,727,743,776,789 +0438_00122 20,94,107,141,153,186,207,387,481,508,533,626,727,776,789,1000,1006 +0438_00123 20,94,105,107,141,153,207,217,231,261,327,480,481,508,530,583,626,684,727,752,776,789 +0438_00124 20,94,105,107,113,141,153,207,210,217,231,246,341,440,481,508,530,583,626,727,776,789,940 +0438_00125 19,20,65,88,94,107,117,127,134,141,153,195,207,387,395,405,479,481,508,562,626,662,727,776,787,789,866,968,989,1022 +0438_00126 20,50,62,64,101,137,153,154,186,247,283,295,312,341,361,396,440,481,497,508,530,556,569,588,599,659,662,727,741,778,826,850,864,897,918,940,948,994 +0438_00127 20,50,62,64,94,101,137,153,154,186,283,295,312,361,391,396,480,481,497,508,530,556,588,599,626,662,727,741,752,778,803,826,850,864,897,918,948,976,994 +0438_00128 20,84,94,107,141,145,153,207,228,242,254,294,365,481,508,598,626,727,802,948,994 +0438_00129 15,20,26,49,60,72,76,85,87,89,94,108,153,163,182,205,207,215,222,223,231,252,261,285,290,316,340,401,424,437,480,499,503,508,530,566,594,609,613,626,632,690,697,705,710,727,752,759,772,801,802,818,851,852,860,879,887,909,936,948,964,969,976,987,1015,1022 +0438_00130 7,15,20,26,37,47,49,60,72,76,85,87,89,94,108,146,153,163,182,195,204,205,207,215,216,222,223,231,247,260,261,285,300,337,347,381,424,461,480,490,493,499,503,508,530,562,566,590,594,606,609,613,626,632,677,697,705,706,710,719,727,741,752,759,764,772,779,799,801,802,851,852,860,865,868,879,887,909,936,948,964,969,973,974,976,987,998,1012,1022 +0438_00131 15,20,26,49,60,72,76,85,86,87,89,94,108,146,153,163,166,182,197,204,205,207,215,222,223,231,236,261,285,347,381,424,480,499,503,508,530,566,589,594,606,609,613,626,632,689,697,705,710,727,741,752,759,772,801,802,820,851,852,860,879,887,909,910,923,948,964,969,976,987,998,1022 +0438_00132 20,94,107,124,207,390,508,588,626,727,802,948 +0438_00133 20,39,49,94,107,141,153,171,207,266,481,508,527,545,626,727,776,789,802,948 +0438_00134 20,77,94,107,141,153,207,217,225,231,409,424,436,458,481,508,545,626,727,771,776,778,789,913,929 +0438_00135 20,94,107,134,153,207,277,313,390,398,480,508,511,626,694,727,943 +0438_00136 20,94,107,141,153,188,206,207,217,231,310,363,423,481,508,581,626,727,776,789,881,915,948,992,1015 +0438_00137 19,20,62,94,96,107,134,141,145,153,207,230,270,421,449,481,482,487,508,528,550,558,588,626,727,747,776,789,968,989 +0438_00138 15,20,32,79,89,94,199,233,237,411,438,508,626,662,677,727,772,924 +0438_00139 20,94,107,141,153,207,326,455,481,508,576,626,727,776,789,963 +0438_00140 20,94,107,141,207,228,365,390,481,500,508,626,715,727,802,948,952 +0438_00141 19,20,58,64,94,96,107,134,141,153,207,214,269,272,372,383,389,407,479,481,487,503,508,550,603,615,626,654,662,714,727,762,776,778,786,789,797,812,893,896,968,989 +0438_00142 19,20,40,94,107,134,141,153,207,270,281,481,482,508,528,550,558,620,626,640,676,727,733,747,776,789,819,947,968,970,989 +0438_00143 20,94,107,141,207,228,241,365,481,508,626,727,802,828,948,963 +0438_00145 19,20,24,34,56,57,65,80,86,89,94,108,126,134,139,144,153,155,159,167,172,173,204,207,212,257,269,270,275,287,298,300,306,313,317,319,335,347,349,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,480,481,486,492,499,502,508,511,516,524,525,530,535,548,554,555,558,566,580,588,599,603,625,626,629,642,653,660,678,688,690,692,719,727,728,749,750,751,755,761,763,783,831,860,887,888,889,891,900,910,912,914,915,917,925,929,936,948,954,960,963,968,974,975,977,980,990 +0438_00146 24,28,57,85,87,89,138,153,231,311,326,347,351,383,386,402,410,438,442,461,508,526,527,562,626,689,719,743,744,872,877,936,954,974 +0438_00147 37,51,55,57,153,207,266,274,278,292,329,347,390,508,533,538,588,594,626,650,684,692,701,757,758,763,817,819,850,892,954 +0438_00148 14,20,94,107,141,153,199,207,217,231,247,262,451,461,481,494,508,546,626,727,776,789,895,912,948 +0438_00149 20,94,211,406,469,486,508,626,627,692,719,727,755,762,850,904,948 +0438_00150 19,20,24,34,55,56,57,65,80,86,89,94,107,115,134,139,144,153,155,159,167,172,173,204,207,212,269,270,275,287,298,300,313,319,327,335,347,349,357,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,481,486,492,499,502,508,516,524,525,530,535,548,554,555,558,566,580,588,599,603,625,626,629,653,660,678,688,690,692,719,727,728,749,751,755,761,763,783,802,831,860,887,888,889,891,900,912,914,915,917,922,925,929,936,948,954,960,963,968,974,975,977,980,990 +0438_00152 17,20,49,57,94,96,100,144,153,266,298,327,347,373,411,430,452,480,504,508,512,588,626,692,727,763,767,948,954,977,981,999 +0438_00159 20,56,94,107,134,153,207,263,480,508,511,516,564,626,647,655,672,727,739,762,797,857,948,960,981 +0438_00160 19,20,44,56,57,65,71,72,75,89,123,134,138,139,153,155,159,172,173,177,197,210,212,233,235,257,267,269,276,297,300,319,341,347,351,359,364,387,401,405,406,422,432,436,442,443,445,459,461,481,486,487,492,508,524,525,528,550,555,558,566,580,612,625,626,627,629,653,669,678,690,692,710,719,721,727,728,745,755,763,783,795,810,823,843,846,860,871,874,877,881,887,897,898,899,918,935,936,954,960,965,968,974,975,980,990,997,1005 +0438_00161 15,19,20,34,56,57,65,89,104,134,139,153,155,159,172,173,177,194,197,212,240,257,269,300,319,340,341,347,351,364,382,387,401,405,422,432,436,442,461,465,475,479,481,486,492,508,509,524,525,555,558,566,580,603,625,626,629,633,653,655,657,678,680,687,690,692,707,719,723,727,728,733,755,757,763,764,783,793,838,842,847,860,874,887,900,935,936,954,960,968,974,975,980,990,997 +0438_00162 19,20,24,44,56,57,65,71,72,75,89,123,126,134,138,139,153,167,168,172,173,177,210,212,233,235,257,267,269,276,297,300,316,319,341,347,351,359,364,387,405,406,422,432,436,442,443,445,459,460,461,467,481,486,487,492,508,524,525,528,550,555,558,566,569,580,588,599,612,625,626,627,629,653,669,678,690,692,706,710,719,721,727,728,745,755,763,783,795,808,810,823,843,846,860,861,871,877,881,887,897,898,899,918,936,954,960,965,966,968,974,975,990,1005 +0438_00163 15,19,20,24,34,56,57,65,89,104,126,134,139,153,159,167,168,172,173,177,194,212,240,257,269,300,316,319,340,341,347,351,359,364,382,387,405,422,432,436,442,460,461,465,467,475,479,481,486,492,508,509,524,525,555,558,566,569,580,588,599,603,625,626,629,633,653,655,657,678,680,687,690,692,706,707,719,723,727,728,733,755,757,763,764,783,793,808,838,842,847,860,861,887,900,936,954,960,966,968,974,975,980,990,997 +0438_00165 19,20,44,56,57,65,71,72,75,89,94,134,139,153,155,159,169,172,173,177,197,212,235,257,269,276,297,300,319,347,351,359,364,387,401,405,406,422,436,442,443,456,461,475,481,486,487,492,508,524,525,528,550,555,558,566,580,603,612,614,625,626,627,629,647,653,678,690,692,719,721,727,728,745,755,763,783,795,810,843,860,874,887,897,898,900,918,935,936,954,960,967,968,974,975,980,990,997,1005 +0438_00167 19,20,24,34,50,56,57,62,64,65,80,86,89,106,134,139,144,153,154,155,159,167,172,173,204,207,212,269,270,275,283,287,298,300,312,313,317,319,335,347,349,360,361,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,481,483,486,492,497,499,502,508,516,524,525,530,535,548,554,555,556,558,562,566,580,588,599,603,625,626,629,642,653,660,662,678,688,690,692,719,727,728,749,751,755,760,761,763,778,781,783,826,831,850,860,864,877,887,888,889,891,900,912,914,915,917,918,925,929,936,948,954,960,963,968,974,975,977,980,990,994,1004 +0438_00171 19,20,24,34,56,57,62,65,80,86,89,106,134,139,144,153,155,159,167,172,173,204,207,212,269,270,275,283,287,298,300,313,317,319,335,347,349,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,481,483,486,492,497,499,502,508,516,524,525,530,535,548,554,555,556,558,562,566,580,588,599,603,625,626,629,642,653,660,662,678,688,690,692,719,727,728,749,751,755,760,761,763,778,781,783,826,831,860,877,887,888,889,891,900,912,914,915,917,918,925,929,936,948,954,960,963,968,974,975,977,980,990,994,1004 +0438_00172 20,80,113,118,144,153,159,186,207,270,298,313,326,353,360,366,387,390,423,467,482,502,508,516,530,535,554,574,607,626,664,669,681,688,727,751,763,831,888,917,929,948,977 +0438_00173 20,80,110,118,144,153,159,207,270,298,313,326,360,363,366,384,390,407,423,467,482,492,502,508,516,530,535,552,554,626,664,669,681,688,727,748,751,763,831,888,889,915,917,929,948,977 +0438_00174 20,94,118,144,145,153,207,270,313,326,360,390,423,467,480,482,502,508,516,530,535,541,554,626,669,681,688,727,752,763,857,888,917,948,977 +0438_00175 19,20,24,34,56,57,62,65,80,89,106,123,134,138,139,144,153,155,159,172,173,196,204,207,212,221,233,257,267,269,270,275,283,287,298,313,317,319,335,336,347,349,360,363,366,369,384,387,390,401,405,415,422,423,436,442,459,461,467,481,483,486,497,499,502,508,516,524,525,530,535,548,554,555,556,558,562,566,580,605,625,626,629,642,653,662,678,688,690,719,727,728,734,744,749,751,755,760,761,763,778,781,783,826,831,833,846,849,851,872,877,887,888,889,891,915,917,918,925,929,936,948,954,960,968,974,975,977,990,994,1004 +0438_00176 34,37,57,153,170,207,266,274,278,292,347,390,476,508,532,538,588,623,626,684,692,701,757,758,763,820,850,954 +0438_00177 20,57,94,144,153,154,223,259,280,341,355,421,480,481,508,553,596,603,626,670,692,697,704,727,780,783,880,915,916,948,954 +0438_00179 20,57,77,94,107,141,153,207,266,292,347,396,438,481,508,588,626,692,715,727,757,763,776,789,861,954 +0438_00180 19,20,24,34,56,57,65,80,86,89,124,134,139,144,153,155,159,167,172,173,204,207,212,269,270,275,287,294,298,300,313,317,319,335,347,349,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,481,486,492,499,502,508,516,524,525,530,535,548,554,555,558,566,580,588,599,603,625,626,629,642,653,660,672,678,688,690,692,719,727,728,749,751,755,761,763,783,831,835,856,860,887,888,889,891,900,912,914,915,917,925,929,936,948,954,960,963,968,974,975,977,980,990,994 +0438_00181 15,20,80,89,94,134,199,201,245,264,411,429,508,554,626,662,677,727,772,842,954,1022 +0438_00183 20,67,94,107,134,141,148,151,153,165,192,207,217,225,231,251,278,319,326,349,350,409,420,481,508,524,545,552,558,626,632,658,727,740,748,771,776,778,789,806,821,850,858,903,944,955,968 +0438_00185 20,57,88,125,153,207,266,274,292,326,347,356,390,507,508,588,603,620,626,665,692,701,727,757,758,763,873,898,954,973,978 +0438_00186 15,20,83,153,207,278,291,323,325,326,390,393,507,508,533,538,562,576,620,626,662,665,701,727,786,898 +0438_00187 15,153,207,268,300,323,326,390,533,538,562,576,580,626,638,701,775,918,944 +0438_00189 19,20,24,34,56,57,62,65,80,86,89,106,134,139,144,153,155,159,167,172,173,204,207,212,269,270,275,283,287,298,300,313,317,319,335,347,349,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,481,483,486,492,497,499,502,508,516,524,525,530,535,548,554,555,556,558,562,566,580,588,599,603,625,626,629,642,653,660,662,678,688,690,692,719,727,728,749,751,755,760,761,763,778,781,783,826,831,860,877,887,888,889,891,900,912,914,915,917,918,925,929,936,948,954,960,963,968,974,975,977,980,990,994,1004 +0438_00192 19,20,21,24,34,56,57,65,80,86,89,94,134,139,144,153,155,159,167,172,173,204,207,212,269,270,275,287,298,300,313,317,319,335,347,349,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,480,481,486,492,499,502,508,516,524,525,530,535,548,554,555,558,562,566,580,588,599,603,605,625,626,629,642,653,660,678,688,690,692,719,727,728,749,751,752,755,761,763,783,831,860,877,887,888,889,891,900,912,914,915,917,925,926,929,936,943,948,954,960,963,968,974,975,977,980,990 +0438_00194 4,15,20,26,39,45,60,71,76,80,85,87,89,92,99,120,146,153,159,163,170,207,215,222,223,231,236,243,252,270,285,290,314,316,360,366,370,391,398,401,424,437,479,491,499,503,508,516,524,530,580,594,602,609,614,626,664,690,697,726,727,758,759,772,801,802,808,818,860,909,915,936,948,964,967,970,972,976 +0438_00195 4,5,15,20,26,45,49,60,76,80,85,87,89,92,99,108,118,146,153,159,163,207,222,228,231,236,243,252,270,281,285,290,314,316,326,340,351,352,360,366,401,402,408,424,437,479,482,499,508,516,524,530,566,609,626,657,690,713,727,753,759,772,777,802,808,818,851,860,879,936,948,964,969,970,976,987,999,1003,1009,1015,1022 +0438_00196 4,5,15,20,26,35,39,45,49,60,64,76,80,85,87,89,92,99,118,120,146,152,153,159,163,170,180,207,222,228,231,236,243,252,270,281,285,290,314,316,326,351,360,366,368,370,391,401,408,420,424,437,479,499,508,516,524,530,552,594,602,609,626,664,690,726,727,753,758,759,772,802,808,818,860,936,948,949,964,970,976,999,1009 +0438_00197 4,15,20,26,45,49,60,72,76,80,85,86,87,89,92,99,108,146,153,159,163,166,197,204,205,207,215,222,223,231,236,243,270,285,314,347,360,366,381,424,479,499,503,508,516,524,530,566,589,594,606,609,613,626,632,689,697,705,727,741,759,772,801,802,808,820,851,852,860,879,887,909,910,923,948,964,969,970,976,987,998,1022 +0438_00198 4,5,15,20,26,45,60,71,76,80,85,87,89,92,99,146,153,159,163,207,215,222,223,231,236,243,252,270,285,290,314,316,360,366,398,401,413,424,426,437,459,479,491,497,499,503,508,516,524,530,551,580,594,602,609,614,626,668,690,697,726,727,738,758,759,772,801,802,808,818,837,850,860,909,936,948,964,970,976 +0438_00199 15,57,89,127,128,134,138,139,153,173,185,220,233,245,267,269,283,288,301,303,314,340,347,379,413,418,442,459,461,477,506,508,524,533,555,569,575,582,626,637,638,645,649,662,671,675,687,763,806,814,824,846,872,874,877,901,918,932,936,948,954,964,968,974,980 +0438_00201 15,57,89,109,127,128,134,139,153,173,185,220,245,266,283,301,303,314,340,347,379,413,442,461,477,506,508,524,533,555,569,575,582,588,626,638,649,662,671,675,687,692,743,763,806,814,816,824,874,918,932,936,948,954,964,968,974,980 +0438_00203 15,57,79,89,127,128,134,139,150,153,173,185,220,245,269,283,300,301,303,314,340,347,364,379,413,442,461,475,477,492,506,508,524,533,555,566,569,575,582,588,600,626,638,649,662,671,672,675,687,692,763,791,806,814,824,860,874,900,918,932,936,948,954,964,968,974,980 +0438_00205 57,79,89,121,134,139,153,159,167,169,173,177,197,212,227,236,245,257,269,277,285,300,347,351,361,364,387,401,434,442,452,461,492,506,508,524,525,555,566,569,588,626,630,657,662,692,719,763,766,806,860,874,936,952,954,968,974,980,997 +0438_00206 57,76,89,109,134,139,153,159,167,169,173,177,197,212,227,236,245,266,277,285,347,351,361,387,401,434,442,452,461,506,508,524,555,569,588,626,630,657,662,692,719,743,763,766,806,874,936,952,954,968,974,980,997 +0438_00208 20,24,37,47,57,60,66,87,89,94,118,134,139,153,159,167,169,173,177,197,204,212,227,236,245,257,269,277,285,300,347,351,361,364,387,401,425,434,442,452,461,475,492,506,508,524,527,555,562,565,569,626,630,657,661,662,677,692,719,727,763,766,779,799,806,852,860,865,874,894,900,915,936,952,954,964,968,974,975,980,997 +0438_00210 20,24,57,66,85,87,89,107,112,134,139,153,159,167,169,173,177,197,212,227,236,245,257,263,269,277,285,300,311,312,326,334,347,351,361,364,374,387,401,402,410,434,442,452,461,474,475,492,506,507,508,516,524,555,565,569,626,630,643,657,662,692,703,719,727,743,762,763,766,790,806,860,874,900,915,925,936,948,952,954,960,964,968,974,980,997 +0438_00211 5,15,20,26,60,71,76,85,87,89,94,153,163,182,207,215,222,223,231,252,261,285,290,316,398,401,413,424,426,437,459,480,491,497,499,503,508,530,551,580,594,602,609,614,626,668,690,697,710,726,727,738,752,758,759,772,801,802,818,837,850,860,909,936,948,964,976 +0438_00212 57,79,89,134,139,150,153,159,167,169,173,177,197,212,227,236,245,257,269,277,285,300,347,351,361,364,387,401,434,442,452,461,475,492,506,508,524,555,566,569,588,600,626,630,657,662,672,692,719,763,766,791,806,860,874,900,936,952,954,968,974,980,997 diff --git a/processed_data/0438/0438_fingerprints_maccs_canonical_success.tsv b/processed_data/0438/0438_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..541cff7f2 --- /dev/null +++ b/processed_data/0438/0438_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,215 @@ +id bits.on +0438_00001 22,53,54,66,89,90,92,95,97,104,110,111,112,117,123,128,131,132,133,136,139,140,146,151,154,155,156,157,158,159,161,164,165 +0438_00002 22,54,66,84,90,95,104,111,112,123,131,133,139,151,154,156,157,158,159,161,164,165 +0438_00003 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0438_00004 29,37,38,43,48,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00005 29,43,48,53,69,72,82,89,90,91,102,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0438_00006 29,43,48,69,72,90,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,153,154,155,157,159,164 +0438_00007 29,48,49,69,72,102,106,112,123,124,126,130,136,139,140,146,148,152,154,157,159,160,164 +0438_00008 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0438_00009 72,91,114,115,123,136,139,146,149,152,154,155,157,159,160,164 +0438_00010 29,43,48,54,69,72,89,90,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0438_00011 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 +0438_00012 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0438_00013 25,38,43,49,53,54,62,65,75,77,78,79,80,82,83,84,85,90,91,92,95,96,97,98,100,104,105,106,110,111,113,117,119,120,121,122,123,125,127,131,132,133,135,136,137,138,139,140,142,143,144,145,146,147,148,151,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00014 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0438_00015 25,38,43,53,54,65,72,77,78,79,80,82,84,90,91,92,95,97,98,100,105,106,108,110,111,113,117,119,120,121,127,131,133,135,137,139,142,143,144,145,146,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0438_00016 89,104,115,123,132,136,139,146,152,154,155,157,159,160,164 +0438_00017 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00018 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00019 50,76,90,91,99,104,123,131,132,136,139,140,146,154,155,157,159,164 +0438_00020 29,38,48,57,62,65,69,72,75,77,79,80,82,83,84,85,89,92,95,96,97,98,101,102,105,106,109,110,112,117,120,121,122,124,127,130,131,132,133,135,137,139,140,142,143,146,148,151,152,153,155,156,157,158,159,161,162,163,164,165 +0438_00021 29,38,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,104,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00022 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0438_00023 50,66,74,76,99,108,112,115,116,118,123,139,141,147,149,150,154,157,159,160,163,164,165 +0438_00024 72,90,91,104,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0438_00025 72,74,123,136,139,146,149,152,154,157,159,160,164 +0438_00026 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0438_00027 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0438_00028 53,54,57,72,76,82,83,89,91,96,99,104,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0438_00029 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0438_00030 53,82,84,90,97,100,104,111,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0438_00031 34,45,50,53,65,76,80,83,90,91,92,96,99,104,108,110,111,116,117,118,120,121,123,127,128,129,131,132,136,137,139,140,141,142,143,144,146,147,149,150,151,154,155,156,157,158,159,160,161,162,164,165 +0438_00032 34,45,49,50,53,65,76,78,80,83,90,91,92,96,99,108,110,116,117,118,119,120,121,123,127,131,132,136,137,140,141,142,143,144,146,147,149,150,151,154,155,156,157,158,159,160,161,162,164,165 +0438_00033 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0438_00034 90,91,104,108,114,115,116,118,123,129,132,139,147,154,155,157,159,160,164 +0438_00035 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0438_00036 29,37,38,43,48,53,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00037 53,54,57,66,72,89,90,91,96,98,104,105,108,112,115,116,118,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0438_00038 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 +0438_00039 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 +0438_00040 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0438_00041 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0438_00042 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0438_00043 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 +0438_00044 53,54,66,72,89,90,91,104,112,123,131,132,136,139,140,146,152,154,155,157,159,164 +0438_00045 29,37,38,43,48,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00046 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00047 25,43,77,78,84,85,86,90,93,95,100,104,106,115,119,122,123,131,132,139,142,148,151,153,154,155,156,157,158,159,160,161,164 +0438_00048 29,37,38,48,49,54,57,62,65,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00049 29,38,48,53,54,57,65,69,72,77,78,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,119,120,121,122,124,127,130,131,132,133,135,136,137,138,139,140,142,143,144,146,148,150,151,152,153,156,157,158,159,161,162,163,164,165 +0438_00050 29,38,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,127,130,131,132,133,135,137,139,140,142,143,145,146,148,150,151,152,153,156,157,158,159,161,162,163,164,165 +0438_00051 14,54,67,79,82,84,88,90,91,92,95,100,104,110,111,117,123,124,128,129,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0438_00052 29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,96,97,98,102,104,105,106,109,110,111,112,117,120,121,122,124,126,127,128,129,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0438_00053 29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,96,97,98,102,104,105,106,109,110,111,112,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0438_00054 29,37,38,43,48,53,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00055 53,54,57,66,72,89,90,91,96,98,104,105,108,112,115,116,118,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0438_00056 29,43,48,54,69,72,89,90,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0438_00057 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 +0438_00058 29,43,48,69,72,89,90,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0438_00059 25,29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00060 25,29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00061 29,43,48,69,72,82,89,90,102,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 +0438_00062 51,60,61,67,73,74,86,88,93,102,124,148,149,160,164 +0438_00063 54,72,90,91,104,123,131,132,136,139,140,146,147,152,154,155,157,159,164 +0438_00064 29,48,49,53,54,72,82,89,90,91,102,104,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 +0438_00065 29,37,43,48,53,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00066 29,43,48,50,53,69,74,76,89,90,99,102,106,108,109,112,115,116,118,124,126,128,129,130,131,136,139,140,141,146,147,148,149,153,155,157,159,160,164 +0438_00067 25,38,43,54,65,77,79,80,82,84,90,91,92,95,97,98,100,104,105,106,110,111,113,117,120,121,123,125,127,131,132,133,135,136,137,139,140,142,143,145,146,147,151,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00068 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 +0438_00069 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 +0438_00070 99,123,131,136,139,140,146,154,157,159,164 +0438_00071 29,43,48,53,54,57,69,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0438_00072 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0438_00073 82,84,90,91,100,104,111,118,123,131,132,139,147,151,153,154,155,157,158,159,161,164 +0438_00074 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00075 53,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0438_00076 29,43,48,50,53,69,74,76,89,90,99,102,106,108,109,112,115,116,124,126,128,129,130,131,136,139,140,141,146,147,148,149,153,155,157,159,160,164 +0438_00077 29,43,48,53,54,57,69,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0438_00078 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0438_00079 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0438_00080 29,43,48,54,69,72,82,89,90,102,104,106,109,112,124,126,130,131,132,138,139,140,146,148,152,153,155,157,159,164 +0438_00081 54,82,84,95,100,104,123,131,132,139,151,153,154,155,157,158,159,161,164 +0438_00082 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29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00104 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0438_00105 65,83,90,91,96,104,105,121,123,131,132,137,139,147,151,154,155,156,157,159,161,162,163,164,165 +0438_00106 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,136,139,140,143,146,148,150,152,157,159,163,164,165 +0438_00107 29,48,49,53,54,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 +0438_00108 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 +0438_00109 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 +0438_00110 53,54,72,89,90,91,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0438_00111 29,34,43,48,50,53,69,76,89,90,91,99,102,106,109,112,115,116,124,126,130,131,132,136,139,140,146,147,148,153,155,157,159,160,164 +0438_00112 29,43,48,50,53,69,74,76,89,90,99,102,106,109,112,116,124,126,130,131,136,139,140,146,148,149,153,155,157,159,160,164 +0438_00113 74,104,115,123,132,139,149,154,155,157,159,160,164 +0438_00114 34,50,76,90,99,104,123,131,132,136,139,140,146,154,155,157,159,164 +0438_00115 72,74,90,115,123,132,136,139,146,149,152,154,155,157,159,160,164 +0438_00116 72,86,88,90,91,93,115,116,123,132,136,139,146,147,152,153,154,155,157,159,160,164 +0438_00117 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 +0438_00118 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0438_00119 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54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0438_00129 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0438_00130 53,54,57,66,72,89,90,96,98,104,105,108,112,115,116,118,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0438_00131 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 +0438_00132 54,72,123,131,139,146,152,154,157,159,160,164 +0438_00133 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 +0438_00134 54,82,84,90,91,95,100,104,111,118,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 +0438_00135 53,54,72,89,90,104,123,131,132,136,139,140,146,152,154,155,157,159,164 +0438_00136 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 +0438_00137 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165 +0438_00138 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0438_00139 53,54,82,84,89,90,95,104,109,111,123,131,139,146,151,153,154,155,156,157,158,159,161,164 +0438_00140 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0438_00141 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0438_00142 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0438_00143 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 +0438_00144 53,89,104,123,131,132,136,139,140,146,154,155,157,159,164 +0438_00145 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00146 29,48,49,53,54,57,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0438_00147 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0438_00148 51,54,60,61,67,73,84,86,88,90,91,93,95,102,104,111,115,116,123,124,131,132,136,139,146,147,148,151,153,154,155,156,157,158,159,160,161,164 +0438_00149 50,76,99,123,131,136,139,140,146,154,157,159,160,164 +0438_00150 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00151 49,53,66,82,89,90,91,104,109,112,115,116,123,129,131,132,139,140,146,147,152,153,154,155,157,159,160,164 +0438_00152 29,43,48,53,66,69,89,90,91,102,104,106,109,112,115,116,123,124,126,129,130,131,132,136,139,140,146,147,148,152,153,154,155,157,159,160,164 +0438_00153 29,43,48,49,53,66,69,89,90,91,102,104,106,109,112,115,116,123,124,126,129,130,131,132,136,139,140,146,147,148,152,153,154,155,157,159,160,164 +0438_00154 53,66,82,89,90,91,104,109,112,115,116,123,129,131,132,139,140,146,147,152,153,154,155,157,159,160,164 +0438_00155 1,90,91,104,108,112,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0438_00156 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0438_00157 25,43,54,77,78,79,83,84,90,91,92,95,96,97,100,104,106,110,111,117,118,119,120,121,123,127,131,133,136,137,139,142,143,146,147,150,151,153,154,155,156,157,158,159,160,161,164,165 +0438_00158 54,82,84,90,91,95,100,104,111,118,123,128,129,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0438_00159 53,54,90,92,95,97,104,108,110,111,117,123,131,132,136,139,140,146,151,154,155,156,157,158,159,160,161,164 +0438_00160 29,38,48,49,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00161 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29,38,48,49,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,123,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00166 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0438_00167 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,99,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00168 37,43,53,54,65,77,80,89,92,95,97,98,106,110,113,117,120,121,123,127,131,136,137,139,140,142,143,146,151,154,156,157,159,161,162,163,164,165 +0438_00169 14,54,67,79,82,84,88,90,91,92,95,100,104,110,111,117,118,123,124,128,129,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 +0438_00170 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0438_00171 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00172 53,54,66,72,74,80,82,88,89,90,91,92,95,97,100,104,109,110,111,112,115,117,118,128,129,131,132,136,138,139,140,142,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0438_00173 14,53,54,66,67,72,74,80,82,88,89,90,91,92,95,97,100,104,109,110,111,112,115,117,118,124,128,129,131,132,136,138,139,140,141,142,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0438_00174 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0438_00175 29,38,48,49,53,54,57,62,65,66,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00176 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0438_00177 25,29,43,48,53,69,77,78,84,85,86,90,93,94,95,97,100,102,104,106,112,115,117,119,122,123,124,130,131,132,136,139,140,142,146,148,151,153,154,155,156,157,158,159,160,161,164 +0438_00178 29,34,43,48,69,72,76,99,102,106,112,123,124,126,130,131,136,139,140,146,148,152,154,157,159,164 +0438_00179 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0438_00180 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00181 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 +0438_00182 29,48,49,89,102,106,112,124,126,130,136,140,146,148,159,164 +0438_00183 54,65,75,82,83,84,85,90,91,95,96,100,104,109,111,118,121,122,123,128,129,131,136,137,138,139,140,142,144,146,147,148,150,151,153,154,155,156,157,158,159,161,162,164,165 +0438_00184 72,123,136,139,146,152,154,157,159,160,164 +0438_00185 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,128,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 +0438_00186 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,154,155,157,159,164 +0438_00187 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0438_00188 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0438_00189 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00190 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 +0438_00191 90,104,123,131,132,136,139,140,146,147,154,155,157,159,164 +0438_00192 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00193 39,40,48,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,106,111,112,124,130,131,132,136,138,139,146,147,148,151,153,155,158,159,161,164 +0438_00194 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0438_00195 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0438_00196 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0438_00197 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,126,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0438_00198 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0438_00199 29,37,48,49,57,62,65,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00200 25,38,43,53,54,65,72,77,79,80,82,84,90,91,92,95,97,98,100,104,105,106,108,110,111,113,117,120,121,127,131,133,135,137,139,142,143,144,145,146,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0438_00201 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00202 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0438_00203 29,37,43,48,53,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00204 32,33,51,54,55,58,59,60,61,64,67,69,73,75,79,81,82,85,86,88,90,91,94,98,100,102,104,106,111,112,117,118,120,121,122,124,125,128,129,130,131,133,135,136,137,138,142,144,145,147,148,150,151,153,155,156,158,159,161,162,163,164,165 +0438_00205 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00206 29,37,43,48,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00207 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0438_00208 29,37,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00209 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00210 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00211 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0438_00212 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00213 90,91,104,114,115,116,118,123,132,139,147,154,155,157,159,160,164 +0438_00214 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,128,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 diff --git a/processed_data/0438/0438_fingerprints_maccs_isomeric_success.tsv b/processed_data/0438/0438_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..8e735c120 --- /dev/null +++ b/processed_data/0438/0438_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,150 @@ +id bits.on +0438_00004 29,37,38,43,48,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00007 29,48,49,69,72,102,106,112,123,124,126,130,136,139,140,146,148,152,154,157,159,160,164 +0438_00008 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0438_00009 72,91,114,115,123,136,139,146,149,152,154,155,157,159,160,164 +0438_00010 29,43,48,54,69,72,89,90,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0438_00012 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0438_00013 25,38,43,49,53,54,62,65,75,77,78,79,80,82,83,84,85,90,91,92,95,96,97,98,100,104,105,106,110,111,113,117,119,120,121,122,123,125,127,131,132,133,135,136,137,138,139,140,142,143,144,145,146,147,148,151,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00014 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0438_00015 25,38,43,53,54,65,72,77,78,79,80,82,84,90,91,92,95,97,98,100,105,106,108,110,111,113,117,119,120,121,127,131,133,135,137,139,142,143,144,145,146,151,152,153,154,156,157,158,159,160,161,162,163,164,165 +0438_00017 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00018 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00021 29,38,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,104,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00022 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0438_00023 50,66,74,76,99,108,112,115,116,118,123,139,141,147,149,150,154,157,159,160,163,164,165 +0438_00026 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0438_00027 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +0438_00028 53,54,57,72,76,82,83,89,91,96,99,104,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 +0438_00029 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 +0438_00031 34,45,50,53,65,76,80,83,90,91,92,96,99,104,108,110,111,116,117,118,120,121,123,127,128,129,131,132,136,137,139,140,141,142,143,144,146,147,149,150,151,154,155,156,157,158,159,160,161,162,164,165 +0438_00032 34,45,49,50,53,65,76,78,80,83,90,91,92,96,99,108,110,116,117,118,119,120,121,123,127,131,132,136,137,140,141,142,143,144,146,147,149,150,151,154,155,156,157,158,159,160,161,162,164,165 +0438_00036 29,37,38,43,48,53,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00037 53,54,57,66,72,89,90,91,96,98,104,105,108,112,115,116,118,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0438_00038 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 +0438_00039 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 +0438_00040 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0438_00041 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0438_00042 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0438_00043 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 +0438_00045 29,37,38,43,48,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00046 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00048 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53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 +0438_00141 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 +0438_00142 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 +0438_00143 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 +0438_00145 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00146 29,48,49,53,54,57,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 +0438_00147 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0438_00148 51,54,60,61,67,73,84,86,88,90,91,93,95,102,104,111,115,116,123,124,131,132,136,139,146,147,148,151,153,154,155,156,157,158,159,160,161,164 +0438_00149 50,76,99,123,131,136,139,140,146,154,157,159,160,164 +0438_00150 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00152 29,43,48,53,66,69,89,90,91,102,104,106,109,112,115,116,123,124,126,129,130,131,132,136,139,140,146,147,148,152,153,154,155,157,159,160,164 +0438_00159 53,54,90,92,95,97,104,108,110,111,117,123,131,132,136,139,140,146,151,154,155,156,157,158,159,160,161,164 +0438_00160 29,38,48,49,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00161 29,38,45,48,50,53,54,57,62,65,69,72,75,76,77,79,80,83,84,85,89,90,91,92,95,96,97,98,99,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00162 29,38,43,48,49,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00163 29,38,43,45,48,50,53,54,57,62,65,69,72,75,76,77,79,80,83,84,85,89,90,91,92,95,96,97,98,99,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00165 29,38,48,49,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,123,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00167 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,99,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00171 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00172 53,54,66,72,74,80,82,88,89,90,91,92,95,97,100,104,109,110,111,112,115,117,118,128,129,131,132,136,138,139,140,142,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0438_00173 14,53,54,66,67,72,74,80,82,88,89,90,91,92,95,97,100,104,109,110,111,112,115,117,118,124,128,129,131,132,136,138,139,140,141,142,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0438_00174 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 +0438_00175 29,38,48,49,53,54,57,62,65,66,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00176 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 +0438_00177 25,29,43,48,53,69,77,78,84,85,86,90,93,94,95,97,100,102,104,106,112,115,117,119,122,123,124,130,131,132,136,139,140,142,146,148,151,153,154,155,156,157,158,159,160,161,164 +0438_00179 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 +0438_00180 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00181 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 +0438_00183 54,65,75,82,83,84,85,90,91,95,96,100,104,109,111,118,121,122,123,128,129,131,136,137,138,139,140,142,144,146,147,148,150,151,153,154,155,156,157,158,159,161,162,164,165 +0438_00185 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,128,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 +0438_00186 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,154,155,157,159,164 +0438_00187 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 +0438_00189 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00192 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00194 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0438_00195 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0438_00196 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0438_00197 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,126,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0438_00198 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 +0438_00199 29,37,48,49,57,62,65,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00201 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00203 29,37,43,48,53,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00205 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00206 29,37,43,48,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00208 29,37,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 +0438_00210 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 +0438_00211 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +0438_00212 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 diff --git a/processed_data/0438/0438_fingerprints_pubchem_canonical_success.tsv b/processed_data/0438/0438_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..c80fa35ee --- /dev/null +++ b/processed_data/0438/0438_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,215 @@ +id bits.on +0438_00001 10,11,15,19,20,21,116,117,284,285,286,287,300,309,333,334,337,341,345,352,353,381,391,393,394,407,421,440,441,444,452,453,536,537,567,580,581,582,589,603,614,618,638,639,643,644,646,657,660 +0438_00002 10,11,15,19,20,116,117,284,285,286,287,300,309,333,334,337,341,345,352,353,381,394,407,421,441,444,453,536,537,567,580,618,638,644 +0438_00003 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,632,635,638,640,641,642,643,652,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,757,762,799,820,825 +0438_00004 10,11,12,15,16,19,20,21,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0438_00005 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,582,618,640,643,664 +0438_00006 10,19,20,21,31,284,285,287,309,315,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,538,568,664 +0438_00007 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,408,412,421,426,441,444,453,457,463,536,538,568 +0438_00008 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00009 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,709,711 +0438_00010 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,582,618,640,643,664 +0438_00011 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 +0438_00012 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,618,638,640,643,664,682,687 +0438_00013 10,11,12,13,15,16,17,19,20,21,144,149,150,179,180,181,182,184,185,186,193,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,359,366,371,372,376,377,378,379,380,381,382,385,388,390,391,392,393,394,397,400,401,404,407,417,419,421,431,435,438,439,440,441,442,443,444,447,448,450,451,452,453,454,465,471,473,483,485,488,489,491,494,496,500,503,505,507,517,520,521,524,525,528,529,531,536,537,539,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,614,618,619,622,624,625,629,634,635,637,638,641,644,646,647,648,655,657,658,660,661,665,666,669,672,673,674,675,678,679,680,681,683,684,685,686,689,691,693,694,695,696,705,708,709,710,711,717,780 +0438_00014 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0438_00015 10,11,12,15,16,17,19,20,179,181,182,184,185,186,256,257,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,359,366,367,375,376,377,378,379,380,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,438,439,440,442,443,444,450,451,452,454,462,465,473,483,485,488,489,494,496,500,505,507,520,524,528,529,531,536,537,539,540,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,612,614,618,622,625,629,637,638,639,648,655,657,658,664,674,675,683,684 +0438_00016 10,11,19,20,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,536,580,582,589,618,638,643 +0438_00017 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,433,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +0438_00018 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +0438_00019 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,673,679,682,687,688 +0438_00020 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0438_00021 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,432,437,438,439,442,443,444,448,449,450,451,454,457,463,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,582,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,655,657,658,660,663,664,675,681,682,683,684,685,687,691,692,694,703 +0438_00022 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0438_00023 10,11,12,13,19,20,179,183,284,285,287,309,333,334,335,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,517,525,554,557,565,574,583,600,620,641,661,665,668,672,679,680,689,697,698,709,710,711,712 +0438_00024 10,11,19,20,21,284,285,287,309,333,342,345,353,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,687,688,691,694,695 +0438_00025 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,463,536,538,580,618,638,709 +0438_00026 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0438_00027 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685 +0438_00028 10,11,19,20,21,144,150,284,285,287,309,333,340,342,345,347,353,367,381,406,407,417,421,441,442,444,453,463,491,499,525,538,554,557,568,572,574,595,615,618,620,638,640,641,642,661,663,664,667,672,679,682 +0438_00029 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0438_00030 10,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,581,618,639,644 +0438_00031 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,546,550,553,554,556,557,565,571,578,579,580,583,585,586,593,594,596,601,604,608,609,614,618,619,629,634,635,638,641,644,646,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713 +0438_00032 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,284,285,286,287,300,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,546,550,553,554,556,557,565,571,578,579,580,583,585,586,593,596,601,604,608,609,614,629,634,635,638,641,644,646,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,692,693,696,699,700,703,704,705,708,709,710,711,713 +0438_00033 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0438_00034 10,11,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,690,693 +0438_00035 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0438_00036 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0438_00037 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00038 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00039 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00040 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00041 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00042 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00043 10,11,12,13,19,20,21,22,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00044 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 +0438_00045 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0438_00046 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,414,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +0438_00047 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,375,376,381,391,392,394,407,419,421,441,444,451,453,489,520,537,541,561,567,597,603,655,660 +0438_00048 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0438_00049 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0438_00050 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0438_00051 10,11,12,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0438_00052 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0438_00053 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0438_00054 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0438_00055 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00056 10,11,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,618,638,640,643,664,687 +0438_00057 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0438_00058 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,582,643,664 +0438_00059 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0438_00060 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0438_00061 10,19,20,21,31,284,285,287,309,315,333,342,345,347,353,367,407,408,412,421,426,433,444,457,463,538,572,618,640 +0438_00062 10,19,34,284,294,369,375,413,415,458 +0438_00063 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,682,685,687,691,694,695 +0438_00064 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,689,690,691,693,694,699,702,706 +0438_00065 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0438_00066 10,11,12,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,435,442,447,457,491,525,557,574,583,600,620,641,661,679 +0438_00067 10,11,12,13,15,16,17,19,20,21,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,360,366,371,372,373,374,376,377,378,379,380,381,382,385,387,388,389,390,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,439,440,441,442,443,444,446,447,448,450,451,452,453,454,465,471,473,483,485,486,488,489,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,528,529,531,536,537,539,540,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,614,618,619,622,624,625,629,634,635,637,638,641,644,646,647,648,655,657,658,660,661,665,666,669,672,673,674,675,678,679,680,681,683,684,685,686,689,691,693,694,695,696,705,708,709,710,711,717,780 +0438_00068 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,694,702 +0438_00069 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,694,702 +0438_00070 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,517,525,554,574,620,668,672,673 +0438_00071 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0438_00072 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0438_00073 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,593,618,638,644,683,686 +0438_00074 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0438_00075 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,720,736,757,783,799,820 +0438_00076 10,11,12,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,435,442,447,457,491,525,557,574,583,600,620,641,661,679 +0438_00077 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0438_00078 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0438_00079 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0438_00080 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,618,640,664 +0438_00081 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,381,394,407,421,441,444,453,529,537,567 +0438_00082 10,11,12,13,15,19,20,21,22,34,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,409,421,440,441,444,452,453,459,460,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00083 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00084 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00085 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00086 10,11,12,13,15,19,20,21,22,34,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,409,421,440,441,444,452,453,459,460,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00087 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +0438_00088 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,409,421,440,441,444,452,453,459,460,529,536,537,541,567,580,583,593,603,614,638,644,646,647,657,660,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +0438_00089 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00090 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0438_00091 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0438_00092 10,11,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,699,705 +0438_00093 10,11,19,20,21,22,31,32,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0438_00094 10,11,19,20,21,22,31,32,144,147,284,285,287,309,315,333,340,342,345,347,353,367,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0438_00095 10,11,19,20,21,179,180,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +0438_00096 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0438_00097 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0438_00098 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0438_00099 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0438_00100 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0438_00101 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +0438_00102 10,11,12,15,16,17,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,440,441,442,443,444,446,447,448,450,451,452,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,603,608,609,612,614,618,637,638,641,644,646,647,655,657,658,660,666,675,681,683,684,685,686,692,696,703 +0438_00103 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,338,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,685,687,691,692,694,695,703,709,711,712 +0438_00104 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,682,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00105 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0438_00106 10,11,19,20,21,22,31,32,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +0438_00107 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +0438_00108 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +0438_00109 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +0438_00110 10,11,19,20,21,284,285,287,309,333,334,336,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 +0438_00111 10,11,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,442,447,457,491,557,600,638,642 +0438_00112 10,11,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,435,442,447,457,525,574,600,620 +0438_00113 10,11,19,20,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,618,638,709 +0438_00114 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,441,442,444,447,453,491,536,554,557,574,580,600,618,638,642,668,673,682,687,688 +0438_00115 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,709,710 +0438_00116 10,11,19,20,34,284,285,287,294,309,333,342,345,350,353,354,369,375,381,407,413,421,433,441,444,453,463,508,536,538,580,587,618,638 +0438_00117 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0438_00118 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0438_00119 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 +0438_00120 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 +0438_00121 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0438_00122 10,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,414,421,441,444,453,529,536,537,567,618,644 +0438_00123 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 +0438_00124 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,583,593,618,638,644,681,684,685,686,692,694,695,696 +0438_00125 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0438_00126 10,11,12,13,15,19,284,285,286,287,300,333,345,352,353,375,394,417,421,435,440,442,444,447,452,491,517,525,536,557,580,583,593,600,641,644,661,679,680,684,685,689,693,697,705 +0438_00127 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +0438_00128 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0438_00129 10,11,12,13,19,20,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +0438_00130 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,840,861 +0438_00131 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +0438_00132 10,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,618,664 +0438_00133 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0438_00134 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0438_00135 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0438_00136 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0438_00137 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0438_00138 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0438_00139 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,582,618,640,643,644 +0438_00140 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0438_00141 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0438_00142 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0438_00143 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 +0438_00144 10,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,582,589,618,640,643 +0438_00145 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +0438_00146 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0438_00147 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0438_00148 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,415,421,441,444,453,458,466,508,529,536,537,567,580,587,618,638,644 +0438_00149 10,11,19,20,21,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,525,536,554,574,600,618,620,668,672,673 +0438_00150 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,336,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +0438_00151 10,11,19,20,21,284,285,287,309,333,334,338,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,681,685,691,694,709,711 +0438_00152 10,11,19,20,21,31,284,285,287,309,315,333,334,338,342,345,347,353,367,375,381,407,408,412,421,426,441,444,453,457,536,580,582,583,618,638,640,643,681,685,691,694,709,711 +0438_00153 10,11,19,20,21,22,31,32,284,285,287,309,315,333,334,338,342,345,347,353,367,375,381,407,408,412,421,426,441,444,453,457,536,580,582,583,618,638,640,643,681,685,691,694,709,711 +0438_00154 10,11,19,20,21,284,285,287,309,333,334,338,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,681,685,691,694,709,711 +0438_00155 1,2,3,10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0438_00156 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0438_00157 10,11,12,15,16,17,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,376,381,391,393,394,407,419,421,440,441,444,451,452,453,454,488,520,529,536,537,541,561,567,570,580,583,593,597,603,612,614,618,637,638,644,648,655,681,684,685,692,696 +0438_00158 10,11,12,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,680,681,684,685,690,693 +0438_00159 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,581,603,614,618,638,639,644,646,647,657,660,682,687,688 +0438_00160 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 +0438_00161 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0438_00162 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 +0438_00163 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0438_00164 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 +0438_00165 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,441,442,443,444,446,447,448,450,451,453,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,549,550,553,554,556,557,561,565,567,568,570,571,572,573,574,575,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,620,622,624,625,629,634,635,637,638,639,640,641,642,655,656,657,658,660,661,663,664,665,666,668,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 +0438_00166 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0438_00167 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,435,438,439,440,442,443,444,447,448,450,451,452,454,457,463,465,473,483,485,486,488,491,492,496,500,505,507,508,517,520,522,524,525,529,531,536,538,539,541,546,548,550,556,557,561,567,568,570,572,573,580,581,583,586,587,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,644,646,647,655,657,658,659,660,661,663,664,675,679,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 +0438_00168 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,341,345,352,353,356,358,359,371,372,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,438,440,441,442,443,444,447,450,451,452,453,454,462,465,473,483,485,488,489,491,494,495,496,503,505,507,520,524,525,528,531,536,537,539,540,546,547,549,550,554,556,557,561,567,571,573,574,575,580,581,586,593,594,597,598,601,602,603,614,618,620,622,624,625,629,634,637,638,642,644,646,648,651,655,656,658,660,666,668,672,673,674,675,683,686,687,688 +0438_00169 10,11,12,13,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0438_00170 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0438_00171 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 +0438_00172 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,334,335,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,414,421,440,444,452,463,529,536,538,541,567,572,580,581,593,594,614,618,638,640,644,646,647,657,660,683,687,709,712 +0438_00173 10,11,12,13,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,334,335,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,421,440,444,452,463,529,536,538,541,567,572,580,581,593,594,614,618,638,640,644,646,647,657,660,683,687,709,712 +0438_00174 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0438_00175 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 +0438_00176 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,685,687,694 +0438_00177 10,11,15,16,19,20,21,31,284,285,286,287,300,305,309,315,345,346,352,353,366,375,376,381,391,392,394,407,412,419,421,426,441,444,451,453,457,520,537,541,561,567,597,603,655,660 +0438_00178 10,19,20,21,31,284,285,287,309,315,333,342,345,353,381,407,408,412,417,421,426,441,442,444,447,453,457,463,538,554,568,574,664,668,673 +0438_00179 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 +0438_00180 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +0438_00181 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0438_00182 19,20,21,31,32,315,412,426,457 +0438_00183 10,11,12,15,16,19,20,21,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,347,352,353,356,358,359,366,367,371,372,377,381,385,388,391,392,394,397,398,404,407,417,419,421,432,435,437,438,441,442,443,444,447,449,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,522,524,525,529,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,572,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,620,624,629,634,635,638,641,642,644,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,690,692,693,696,703,704,708 +0438_00184 10,19,20,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,463,536,538,618 +0438_00185 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,687,691 +0438_00186 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,421,433,444,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,689,690,691,693,694,699,702,706 +0438_00187 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702 +0438_00188 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0438_00189 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 +0438_00190 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0438_00191 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,618,638,682,687,688 +0438_00192 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,688,691,692,703,709,712 +0438_00193 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,460,466,529,644 +0438_00194 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00195 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00196 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00197 10,11,12,13,15,19,20,21,22,34,35,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,409,415,421,440,444,452,458,459,460,466,529,536,541,580,583,593,614,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +0438_00198 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00199 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0438_00200 10,11,12,15,16,17,19,20,179,181,182,184,185,186,256,257,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,356,359,366,367,375,376,377,378,379,380,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,438,439,440,442,443,444,450,451,452,454,465,473,483,485,488,489,494,496,500,505,507,520,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,614,618,622,625,629,637,638,639,644,648,655,657,658,660,664,674,675,683,684 +0438_00201 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0438_00202 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0438_00203 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0438_00204 10,11,12,13,15,16,17,19,20,34,179,180,181,182,186,187,193,194,200,256,258,284,285,286,294,300,306,333,334,339,341,345,346,352,354,356,357,366,371,372,377,378,384,385,391,392,393,394,415,417,431,435,438,442,447,450,458,460,465,466,471,484,491,496,503,517,521,525,529,532,533,541,546,547,548,550,553,557,565,570,571,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,630,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,709,710,711,726,747,771,789,810,834 +0438_00205 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0438_00206 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0438_00207 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +0438_00208 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,441,442,443,444,446,447,448,450,451,452,453,454,457,463,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,538,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,580,581,582,583,586,593,594,597,602,606,613,614,615,618,622,625,629,637,638,639,640,643,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,685,687,690,691,692,693,694,702,703,706 +0438_00209 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703 +0438_00210 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,616,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703,704 +0438_00211 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00212 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0438_00213 10,11,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685 +0438_00214 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,687,691 diff --git a/processed_data/0438/0438_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0438/0438_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..120c6312d --- /dev/null +++ b/processed_data/0438/0438_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,150 @@ +id bits.on +0438_00004 10,11,12,15,16,19,20,21,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0438_00007 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,408,412,421,426,441,444,453,457,463,536,538,568 +0438_00008 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00009 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,709,711 +0438_00010 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,582,618,640,643,664 +0438_00012 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,618,638,640,643,664,682,687 +0438_00013 10,11,12,13,15,16,17,19,20,21,144,149,150,179,180,181,182,184,185,186,193,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,359,366,371,372,376,377,378,379,380,381,382,385,388,390,391,392,393,394,397,400,401,404,407,417,419,421,431,435,438,439,440,441,442,443,444,447,448,450,451,452,453,454,465,471,473,483,485,488,489,491,494,496,500,503,505,507,517,520,521,524,525,528,529,531,536,537,539,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,614,618,619,622,624,625,629,634,635,637,638,641,644,646,647,648,655,657,658,660,661,665,666,669,672,673,674,675,678,679,680,681,683,684,685,686,689,691,693,694,695,696,705,708,709,710,711,717,780 +0438_00014 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0438_00015 10,11,12,15,16,17,19,20,179,181,182,184,185,186,256,257,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,359,366,367,375,376,377,378,379,380,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,438,439,440,442,443,444,450,451,452,454,462,465,473,483,485,488,489,494,496,500,505,507,520,524,528,529,531,536,537,539,540,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,612,614,618,622,625,629,637,638,639,648,655,657,658,664,674,675,683,684 +0438_00017 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,433,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +0438_00018 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +0438_00021 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,432,437,438,439,442,443,444,448,449,450,451,454,457,463,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,582,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,655,657,658,660,663,664,675,681,682,683,684,685,687,691,692,694,703 +0438_00022 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0438_00023 10,11,12,13,19,20,179,183,284,285,287,309,333,334,335,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,517,525,554,557,565,574,583,600,620,641,661,665,668,672,679,680,689,697,698,709,710,711,712 +0438_00026 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0438_00027 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685 +0438_00028 10,11,19,20,21,144,150,284,285,287,309,333,340,342,345,347,353,367,381,406,407,417,421,441,442,444,453,463,491,499,525,538,554,557,568,572,574,595,615,618,620,638,640,641,642,661,663,664,667,672,679,682 +0438_00029 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0438_00031 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,546,550,553,554,556,557,565,571,578,579,580,583,585,586,593,594,596,601,604,608,609,614,618,619,629,634,635,638,641,644,646,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713 +0438_00032 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,284,285,286,287,300,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,546,550,553,554,556,557,565,571,578,579,580,583,585,586,593,596,601,604,608,609,614,629,634,635,638,641,644,646,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,692,693,696,699,700,703,704,705,708,709,710,711,713 +0438_00036 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0438_00037 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00038 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00039 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00040 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00041 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00042 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00043 10,11,12,13,19,20,21,22,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00045 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0438_00046 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,414,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +0438_00048 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0438_00049 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0438_00050 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 +0438_00051 10,11,12,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0438_00052 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0438_00053 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 +0438_00054 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 +0438_00055 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00056 10,11,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,618,638,640,643,664,687 +0438_00057 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0438_00058 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,582,643,664 +0438_00059 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0438_00060 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 +0438_00064 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,689,690,691,693,694,699,702,706 +0438_00065 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0438_00066 10,11,12,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,435,442,447,457,491,525,557,574,583,600,620,641,661,679 +0438_00067 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10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,694,702 +0438_00069 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,694,702 +0438_00070 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,517,525,554,574,620,668,672,673 +0438_00071 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0438_00074 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0438_00076 10,11,12,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,435,442,447,457,491,525,557,574,583,600,620,641,661,679 +0438_00077 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0438_00078 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0438_00079 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 +0438_00082 10,11,12,13,15,19,20,21,22,34,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,409,421,440,441,444,452,453,459,460,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00083 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00084 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00085 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00087 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +0438_00088 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,409,421,440,441,444,452,453,459,460,529,536,537,541,567,580,583,593,603,614,638,644,646,647,657,660,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +0438_00089 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00090 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0438_00091 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 +0438_00093 10,11,19,20,21,22,31,32,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0438_00094 10,11,19,20,21,22,31,32,144,147,284,285,287,309,315,333,340,342,345,347,353,367,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0438_00096 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0438_00097 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0438_00098 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0438_00099 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0438_00101 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +0438_00102 10,11,12,15,16,17,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,440,441,442,443,444,446,447,448,450,451,452,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,603,608,609,612,614,618,637,638,641,644,646,647,655,657,658,660,666,675,681,683,684,685,686,692,696,703 +0438_00103 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,338,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,685,687,691,692,694,695,703,709,711,712 +0438_00104 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,682,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00106 10,11,19,20,21,22,31,32,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +0438_00107 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +0438_00108 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +0438_00109 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 +0438_00117 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 +0438_00118 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 +0438_00119 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 +0438_00120 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 +0438_00122 10,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,414,421,441,444,453,529,536,537,567,618,644 +0438_00123 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 +0438_00124 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,583,593,618,638,644,681,684,685,686,692,694,695,696 +0438_00125 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 +0438_00126 10,11,12,13,15,19,284,285,286,287,300,333,345,352,353,375,394,417,421,435,440,442,444,447,452,491,517,525,536,557,580,583,593,600,641,644,661,679,680,684,685,689,693,697,705 +0438_00127 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +0438_00128 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 +0438_00129 10,11,12,13,19,20,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +0438_00130 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,840,861 +0438_00131 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +0438_00132 10,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,618,664 +0438_00133 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 +0438_00134 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 +0438_00135 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 +0438_00136 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 +0438_00137 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 +0438_00138 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0438_00139 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,582,618,640,643,644 +0438_00140 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 +0438_00141 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 +0438_00142 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 +0438_00143 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 +0438_00145 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +0438_00146 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 +0438_00147 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 +0438_00148 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,415,421,441,444,453,458,466,508,529,536,537,567,580,587,618,638,644 +0438_00149 10,11,19,20,21,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,525,536,554,574,600,618,620,668,672,673 +0438_00150 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,336,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +0438_00152 10,11,19,20,21,31,284,285,287,309,315,333,334,338,342,345,347,353,367,375,381,407,408,412,421,426,441,444,453,457,536,580,582,583,618,638,640,643,681,685,691,694,709,711 +0438_00159 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,581,603,614,618,638,639,644,646,647,657,660,682,687,688 +0438_00160 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 +0438_00161 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0438_00162 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 +0438_00163 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0438_00165 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,441,442,443,444,446,447,448,450,451,453,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,549,550,553,554,556,557,561,565,567,568,570,571,572,573,574,575,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,620,622,624,625,629,634,635,637,638,639,640,641,642,655,656,657,658,660,661,663,664,665,666,668,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 +0438_00167 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,435,438,439,440,442,443,444,447,448,450,451,452,454,457,463,465,473,483,485,486,488,491,492,496,500,505,507,508,517,520,522,524,525,529,531,536,538,539,541,546,548,550,556,557,561,567,568,570,572,573,580,581,583,586,587,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,644,646,647,655,657,658,659,660,661,663,664,675,679,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 +0438_00171 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 +0438_00172 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,334,335,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,414,421,440,444,452,463,529,536,538,541,567,572,580,581,593,594,614,618,638,640,644,646,647,657,660,683,687,709,712 +0438_00173 10,11,12,13,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,334,335,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,421,440,444,452,463,529,536,538,541,567,572,580,581,593,594,614,618,638,640,644,646,647,657,660,683,687,709,712 +0438_00174 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 +0438_00175 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 +0438_00176 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,685,687,694 +0438_00177 10,11,15,16,19,20,21,31,284,285,286,287,300,305,309,315,345,346,352,353,366,375,376,381,391,392,394,407,412,419,421,426,441,444,451,453,457,520,537,541,561,567,597,603,655,660 +0438_00179 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 +0438_00180 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 +0438_00181 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 +0438_00183 10,11,12,15,16,19,20,21,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,347,352,353,356,358,359,366,367,371,372,377,381,385,388,391,392,394,397,398,404,407,417,419,421,432,435,437,438,441,442,443,444,447,449,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,522,524,525,529,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,572,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,620,624,629,634,635,638,641,642,644,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,690,692,693,696,703,704,708 +0438_00185 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,687,691 +0438_00186 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,421,433,444,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,689,690,691,693,694,699,702,706 +0438_00187 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702 +0438_00189 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 +0438_00192 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,688,691,692,703,709,712 +0438_00194 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00195 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00196 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00197 10,11,12,13,15,19,20,21,22,34,35,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,409,415,421,440,444,452,458,459,460,466,529,536,541,580,583,593,614,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 +0438_00198 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00199 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0438_00201 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0438_00203 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 +0438_00205 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0438_00206 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 +0438_00208 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,441,442,443,444,446,447,448,450,451,452,453,454,457,463,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,538,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,580,581,582,583,586,593,594,597,602,606,613,614,615,618,622,625,629,637,638,639,640,643,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,685,687,690,691,692,693,694,702,703,706 +0438_00210 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,616,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703,704 +0438_00211 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +0438_00212 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 diff --git a/processed_data/draft_59657/draft_59657_gradient.tsv b/processed_data/0438/0438_gradient.tsv similarity index 100% rename from processed_data/draft_59657/draft_59657_gradient.tsv rename to processed_data/0438/0438_gradient.tsv diff --git a/processed_data/0438/0438_info.tsv b/processed_data/0438/0438_info.tsv new file mode 100644 index 000000000..7e0672226 --- /dev/null +++ b/processed_data/0438/0438_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information method.type +0438 S. De Craemer, A. Schurmans, B. Ghesquière Ion Pairing C18 HSS T3 RP diff --git a/processed_data/draft_59657/draft_59657_metadata.tsv b/processed_data/0438/0438_metadata.tsv similarity index 89% rename from processed_data/draft_59657/draft_59657_metadata.tsv rename to processed_data/0438/0438_metadata.tsv index b2f18329d..b7529d503 100644 --- a/processed_data/draft_59657/draft_59657_metadata.tsv +++ b/processed_data/0438/0438_metadata.tsv @@ -1,2 +1,2 @@ id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D -draft_59657 Waters ACQUITY Premier HSS T3 L1 150 2.1 1.8 40 0.25 1.323 95 5 0 0 0 0 0 0 0 0 15 mM 0 0 0 0 0 0 0 0 0 0 10 mM 0 0 0 100 0 0 0 0 0 0 0 0 0 mM 0 0 0 0 0 0 0 0 0 0 0 mM 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 100 0 0 0 +0438 Waters ACQUITY Premier HSS T3 L1 150 2.1 1.8 40 0.25 1.323 95 5 0 0 0 0 0 0 0 0 15 mM 0 0 0 0 0 0 0 0 0 0 10 mM 0 0 0 100 0 0 0 0 0 0 0 0 0 mM 0 0 0 0 0 0 0 0 0 0 0 mM 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 100 0 0 0 diff --git a/processed_data/draft_59657/draft_59657_metadata.yaml b/processed_data/0438/0438_metadata.yaml similarity index 95% rename from processed_data/draft_59657/draft_59657_metadata.yaml rename to processed_data/0438/0438_metadata.yaml index c6cde272b..e3505a2cf 100644 --- a/processed_data/draft_59657/draft_59657_metadata.yaml +++ b/processed_data/0438/0438_metadata.yaml @@ -1,4 +1,4 @@ -id: draft_59657 +id: '0438' column: name: Waters ACQUITY Premier HSS T3 usp.code: L1 diff --git a/processed_data/draft_59657/draft_59657_report_canonical.pdf b/processed_data/0438/0438_report_canonical.pdf similarity index 100% rename from processed_data/draft_59657/draft_59657_report_canonical.pdf rename to processed_data/0438/0438_report_canonical.pdf diff --git a/processed_data/draft_59657/draft_59657_report_isomeric.pdf b/processed_data/0438/0438_report_isomeric.pdf similarity index 100% rename from processed_data/draft_59657/draft_59657_report_isomeric.pdf rename to processed_data/0438/0438_report_isomeric.pdf diff --git a/processed_data/0438/0438_rtdata_canonical_success.tsv b/processed_data/0438/0438_rtdata_canonical_success.tsv new file mode 100644 index 000000000..41dfc3978 --- /dev/null +++ b/processed_data/0438/0438_rtdata_canonical_success.tsv @@ -0,0 +1,215 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0438_00001 1-(malonylamino)cyclopropane-1-carboxylic acid C7H9NO5 14.55 C1CC1(C(=O)O)NC(=O)CC(=O)O InChI=1S/C7H9NO5/c9-4(3-5(10)11)8-7(1-2-7)6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13) QXOQNNAWFUXKMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00002 1-Aminocyclopropanecarboxylic acid C4H7NO2 1.54 C1CC1(C(=O)O)N InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) PAJPWUMXBYXFCZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00003 2,3-dihydroxybenzoic acid C7H6O4 14.29 C1=CC(=C(C(=C1)O)O)C(=O)O InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) GLDQAMYCGOIJDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) +0438_00004 2'-Deoxycytidine 5'-monophosphate C9H14N3O7P 10.95 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17) NCMVOABPESMRCP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0438_00005 2-Phosphoglyceric-acid C3H7O7P 15.841 C(C(C(=O)O)OP(=O)(O)O)O InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) GXIURPTVHJPJLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0438_00006 2-phosphoglycolic acid C2H5O6P 2.73 C(C(=O)O)OP(=O)(O)O InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7) ASCFNMCAHFUBCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Alkyl phosphates (CHEMONTID:0003457) Monoalkyl phosphates (CHEMONTID:0003458) +0438_00007 2-phospholactic acid C3H7O6P 17.173 CC(C(=O)[O-])OP(=O)(O)[O-] InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-2 CSZRNWHGZPKNKY-UHFFFAOYSA-L +0438_00008 3alpha,7alpha,12alpha-Trihydroxycholestanoic acid C27H46O5 30.47 CC(CCCC(C)C(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32) CNWPIIOQKZNXBB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +0438_00009 3-Methyl-2-oxovaleric acid C6H10O3 17.68 CCC(C)C(=O)C(=O)O InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) JVQYSWDUAOAHFM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) +0438_00010 3-Phosphoglyceric-acid C3H7O7P 17.08 C(C(C(=O)O)O)OP(=O)(O)O InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) OSJPPGNTCRNQQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0438_00011 4-Hydroxyproline C5H9NO3 1.51 C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) PMMYEEVYMWASQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00012 4-phosphoerythronic acid C4H9O8P 16.799 C(C(C(C(=O)O)O)O)OP(=O)(O)O InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11) ZCZXOHUILRHRQJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00013 5,10-Methenyltetrahydrofolic acid C20H21N7O6 10.78 C1C2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1 MEANFMOQMXYMCT-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Tetrahydropteroic acids and derivatives (CHEMONTID:0003042) Tetrahydrofolic acids and derivatives (CHEMONTID:0002618) +0438_00014 6-Phosphogluconic-acid C6H13O10P 15.778 C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15) BIRSGZKFKXLSJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00015 7,8-Dihydro-L-biopterin (BH2) C9H13N5O3 1.66 CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17) FEMXZDUTFRTWPE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Biopterins and derivatives (CHEMONTID:0001651) NA (NA) +0438_00016 Acetoacetic acid C4H6O3 10.4 CC(=O)CC(=O)O InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7) WDJHALXBUFZDSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) +0438_00017 Acetoacetyl-CoA C25H40N7O18P3S 22.23 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41) OJFDKHTZOUZBOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) 3-oxo-acyl CoAs (CHEMONTID:0001328) +0438_00018 Acetyl-CoA C23H38N7O17P3S 24.232 CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38) ZSLZBFCDCINBPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +0438_00019 Aconitic acid (cis and/or trans) C6H6O6 18.604 C(C(=CC(=O)O)C(=O)O)C(=O)O InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12) GTZCVFVGUGFEME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0438_00020 Adenosine 2',3'-cyclic phosphate C10H12N5O6P 12.16 C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) KMYWVDDIPVNLME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 2',3'-cyclic purine nucleotides (CHEMONTID:0001494) NA (NA) +0438_00021 Adenosine diphosphate ribose C15H23N5O14P2 15.65 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(C=O)O)O)O)O)O)N InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h1,4-8,10-12,15,22-26H,2-3H2,(H,27,28)(H,29,30)(H2,16,17,18) PWJFNRJRHXWEPT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +0438_00022 ADP C10H15N5O10P2 17.859 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20) XTWYTFMLZFPYCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +0438_00023 All-trans-Retinoic acid C20H28O2 31.5 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22) SHGAZHPCJJPHSC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Retinoids (CHEMONTID:0001606) NA (NA) NA (NA) +0438_00024 alpha-Ketoglutaric acid C5H6O5 15.292 C(CC(=O)O)C(=O)C(=O)O InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) KPGXRSRHYNQIFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Gamma-keto acids and derivatives (CHEMONTID:0001115) NA (NA) NA (NA) +0438_00025 Alpha-Ketoisovaleric acid C5H8O3 12.77 CC(C)C(=O)C(=O)O InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) QHKABHOOEWYVLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) +0438_00026 AMP C10H14N5O7P 13.232 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20) UDMBCSSLTHHNCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0438_00027 Arachidonic-acid C20H32O2 30.93 CCCCCC=CCC=CCC=CCC=CCCCC(=O)O InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22) YZXBAPSDXZZRGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0438_00028 Ascorbic acid C6H8O6 13.92 C(C(C1C(=C(C(=O)O1)O)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 CIWBSHSKHKDKBQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) +0438_00029 ATP C10H16N5O13P3 20.325 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20) ZKHQWZAMYRWXGA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0438_00030 Beta-Alanine C3H7NO2 1.37 C(CN)C(=O)O InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) UCMIRNVEIXFBKS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0438_00031 Bilirubin C33H36N4O6 28.3 CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41) BPYKTIZUTYGOLE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Bilirubins (CHEMONTID:0001593) NA (NA) NA (NA) +0438_00032 Biliverdin C33H34N4O6 31.8 CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)[O-])NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)[O-] InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/p-2 RCNSAJSGRJSBKK-UHFFFAOYSA-L Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Bilirubins (CHEMONTID:0001593) NA (NA) NA (NA) +0438_00033 Capric-acid C10H20O2 28.18 CCCCCCCCCC(=O)O InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) GHVNFZFCNZKVNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0438_00034 Caproic-acid C6H12O2 21.26 CCCCCC(=O)O InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) FUZZWVXGSFPDMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0438_00035 Caprylic-acid C8H16O2 25.82 CCCCCCCC(=O)O InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) WWZKQHOCKIZLMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0438_00036 CDP C9H15N3O11P2 16.443 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18) ZWIADYZPOWUWEW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0438_00037 Chenodeoxycholic acid 3-B-D-Glucuronide C30H48O10 28 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O)C InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38) GDNGOAUIUTXUES-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) +0438_00038 chenodeoxycholic acid 3-sulfate C24H40O7S 28.14 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)C InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30) WHMOBEGYTDWMIG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) +0438_00039 deoxycholic acid 3-sulfate C24H40O7S 28.14 CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)O)C InChI=1S/C24H40O7S/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30) ARGCPGOJOKCMSW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) +0438_00040 Chenodeoxycholic acid C24H40O4 29.6 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) RUDATBOHQWOJDD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0438_00041 Deoxycholic acid C24H40O4 29.6 CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28) KXGVEGMKQFWNSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0438_00042 Cholic acid C24H40O5 28.89 CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) BHQCQFFYRZLCQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +0438_00043 Cholic acid 3-sulfate C24H40O8S 27.3 CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)O)C InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(32-33(29,30)31)10-14(23)11-19(22)25/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31) AUVYDCOKXDDYKR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0438_00044 Citric-acid C6H8O7 17.223 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KRKNYBCHXYNGOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0438_00045 CMP C9H14N3O8P 10.447 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18) IERHLVCPSMICTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) +0438_00046 Coenzyme-A C21H36N7O16P3S 23.929 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35) RGJOEKWQDUBAIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside bisphosphates (CHEMONTID:0000026) Purine ribonucleoside 3',5'-bisphosphates (CHEMONTID:0002209) +0438_00047 Creatine C4H9N3O2 1.6 CN(CC(=O)O)C(=N)N InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) CVSVTCORWBXHQV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00048 CTP C9H16N3O14P3 19.202 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4 PCDQPRRSZKQHHS-UHFFFAOYSA-J Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) +0438_00049 cyclic adenosine diphosphate-ribose C15H21N5O13P2 8.66 C1C2C(C(C(O2)N3C=NC4=C3N=CN(C4=N)C5C(C(C(O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28) BQOHYSXSASDCEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0438_00050 cyclic AMP C10H12N5O6P 12.96 C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) IVOMOUWHDPKRLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) +0438_00051 Cysteineglutathione disulfide C13H22N4O8S2 7.51 C(CC(=O)NC(CSSCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25) BNRXZEPOHPEEAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0438_00052 dAMP C10H14N5O6P 13.13 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) KHWCHTKSEGGWEX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +0438_00053 DATP C10H16N5O12P3 21.38 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19) SUYVUBYJARFZHO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) +0438_00054 DCTP C9H16N3O13P3 19.9 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17) RGWHQCVHVJXOKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) +0438_00055 Deoxycholic acid 3-glucuronide C30H48O10 28.02 CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O)C InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38) NNEIBJNHWVDJBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) +0438_00056 D-Erythrose-4-phosphate C4H9O7P 10.144 C(C(C(C=O)O)O)OP(=O)(O)O InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10) NGHMDNPXVRFFGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00057 D-Gluconic acid C6H12O7 8.568 C(C(C(C(C(C(=O)O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) RGHNJXZEOKUKBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) +0438_00058 D-Glyceraldehyde-3-phosphate C3H7O6P 9.933 C(C(C=O)O)OP(=O)(O)O InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8) LXJXRIRHZLFYRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00059 dGMP C10H14N5O7P 11.64 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17) LTFMZDNNPPEQNG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +0438_00060 DGTP C10H16N5O13P3 20.77 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17) HAAZLUGHYHWQIW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) +0438_00061 Dihydroxyacetone-phosphate C3H7O6P 11.015 C(C(=O)COP(=O)(O)O)O InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) GNGACRATGGDKBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00062 Dimethylsulfoxide C2H6SO 1.87 CS(=O)C InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Sulfoxides (CHEMONTID:0000491) NA (NA) NA (NA) NA (NA) +0438_00063 DL-2-Hydroxyglutaric acid C5H8O5 15.759 C(CC(=O)O)C(C(=O)O)O InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10) HWXBTNAVRSUOJR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Short-chain hydroxy acids and derivatives (CHEMONTID:0000266) NA (NA) NA (NA) +0438_00064 D-Sedoheptulose-7-phosphate C7H15O10P 10.34 C(C(C(C(C(C(=O)CO)O)O)O)O)OP(=O)([O-])[O-] InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/p-2 JDTUMPKOJBQPKX-UHFFFAOYSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00065 DUTP C9H15N2O14P3 20.76 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17) AHCYMLUZIRLXAA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) +0438_00066 Farnesyl-pyrophosphate C15H28O7P2 27.97 CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18) VWFJDQUYCIWHTN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) NA (NA) NA (NA) +0438_00067 Folic acid C19H19N7O6 16.48 C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) OVBPIULPVIDEAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Pteroic acids and derivatives (CHEMONTID:0001228) Folic acids and derivatives (CHEMONTID:0000255) +0438_00068 Fructose-1-phosphate C6H13O9P 10 C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14) ZKLLSNQJRLJIGT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00069 Fructose-6-phosphate C6H13O9P 9.09 C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14) GSXOAOHZAIYLCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0438_00070 Fumaric-acid C4H4O4 15.493 C(=CC(=O)O)C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8) VZCYOOQTPOCHFL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0438_00071 Galactose-1-phosphate C6H13O9P 9.03 C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13) HXXFSFRBOHSIMQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00072 Galactose-6-phosphate C6H13O9P 8.59 C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14) VFRROHXSMXFLSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00073 Gamma-Aminobutyric acid C4H9NO2 1.28 C(CC(=O)O)CN InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) BTCSSZJGUNDROE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) +0438_00074 GDP C10H15N5O11P2 16.641 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18) QGWNDRXFNXRZMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +0438_00075 Gentisic acid C7H6O4 14.29 C1=CC(=C(C=C1O)C(=O)O)O InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) WXTMDXOMEHJXQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0438_00076 Geranyl-pyrophosphate C10H20O7P2 25.62 CC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13) GVVPGTZRZFNKDS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Isoprenoid phosphates (CHEMONTID:0001311) NA (NA) NA (NA) +0438_00077 Glucose-1-phosphate C6H13O9P 9.25 C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13) HXXFSFRBOHSIMQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00078 Glucose-6-phosphate C6H13O9P 8.71 C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14) VFRROHXSMXFLSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00079 Glutathione C10H17N3O6S 9.998 C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19) RWSXRVCMGQZWBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0438_00080 Glycerol-3-phosphate C3H9O6P 9.708 C(C(COP(=O)(O)O)O)O InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) AWUCVROLDVIAJX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphates (CHEMONTID:0002214) NA (NA) NA (NA) +0438_00081 Glycine C2H5NO2 1.43 C(C(=O)O)N InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) DHMQDGOQFOQNFH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00082 Glycochenodeoxycholic acid 3-sulfate C26H43NO8S 26.86 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)C InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34) DKXXSIJHWWVNMO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0438_00083 Glycochenodeoxycholic acid C26H43NO5 28.58 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32) GHCZAUBVMUEKKP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0438_00084 Glycodeoxycholic Acid C26H43NO5 28.58 CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32) WVULKSPCQVQLCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0438_00085 Glycocholic acid C26H43NO6 27.69 CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33) RFDAIACWWDREDC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0438_00086 Glycocholic acid 3-sulfate C26H43NO9S 26.17 CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)O)C InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(36-37(33,34)35)10-15(25)11-20(24)28/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35) ZXUWKFXQTSOVDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0438_00087 Glycolithocholic acid C26H43NO4 29.53 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31) XBSQTYHEGZTYJE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0438_00088 Glycolithocholic acid 3-sulfate C26H43NO7S 27.58 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33) FHXBAFXQVZOILS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0438_00089 Glycoursodeoxycholic Acid C26H43NO5 26.65 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32) GHCZAUBVMUEKKP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0438_00090 GMP C10H14N5O8P 12.002 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18) RQFCJASXJCIDSX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0438_00091 GTP C10H16N5O14P3 18.828 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18) XKMLYUALXHKNFT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0438_00092 Heptanoic acid C7H14O2 23.78 CCCCCCC(=O)O InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) MNWFXJYAOYHMED-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0438_00093 Glucose 1,6 bisphosphate C6H14O12P2 18.367 C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15) RWHOZGRAXYWRNX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0438_00094 Fructose 1,6 bisphosphate C6H14O12P2 18.367 C(C1C(C(C(O1)(COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-] InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4 RNBGYGVWRKECFJ-UHFFFAOYSA-J Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0438_00095 myo-inositol C6H12O6 1.439 C1(C(C(C(C(C1O)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H CDAISMWEOUEBRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) Cyclohexanols (CHEMONTID:0002647) +0438_00096 glucose C6H12O6 1.439 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0438_00097 mannose C6H12O6 1.439 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0438_00098 galactose C6H12O6 1.439 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0438_00099 fructose C6H12O6 1.439 C1C(C(C(C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 LKDRXBCSQODPBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0438_00100 Hexose C6H12O6 10.291 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0438_00101 Inositol-phosphate C6H13O9P 10.291 C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14) INAPMGSXUVUWAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0438_00102 Homocarnosine C10H16N4O3 1.04 C1=C(NC=N1)CC(C(=O)O)NC(=O)CCCN InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17) CCLQKVKJOGVQLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00103 HMG-CoA C27H44N7O20P3S 22.83 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45) CABVTRNMFUVUDM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) 3-hydroxyacyl CoAs (CHEMONTID:0002960) +0438_00104 Hyodeoxycholic acid C24H40O4 28.22 CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28) DGABKXLVXPYZII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0438_00105 Indole-3-propionic acid C11H11NO2 20.36 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) GOLXRNDWAUTYKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0438_00106 inositol 1,4,5-trisphosphate C6H15O15P3 21.47 C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18) MMWCIQZXVOZEGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0438_00107 Inositol-1-phosphate C6H13O9P 8.85 C1(C(C(C(C(C1O)O)OP(=O)([O-])[O-])O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2 INAPMGSXUVUWAF-UHFFFAOYSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0438_00108 Inositol-3-phosphate C6H13O9P 10.61 C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14) INAPMGSXUVUWAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0438_00109 Inositol-4-phosphate C6H13O9P 8.86 C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14) INAPMGSXUVUWAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0438_00110 Isocitric-acid C6H8O7 17.822 C(C(C(C(=O)O)O)C(=O)O)C(=O)O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) ODBLHEXUDAPZAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) +0438_00111 Isopentenyl-pyrophosphate C5H12O7P2 21.95 CC(=C)CCOP(=O)(O)OP(=O)(O)O InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8) NUHSROFQTUXZQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Isoprenoid phosphates (CHEMONTID:0001311) NA (NA) NA (NA) +0438_00112 dimethylallyl-pyrophosphate C5H12O7P2 21.95 CC(=CCOP(=O)(O)OP(=O)(O)O)C InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8) CBIDRCWHNCKSTO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Isoprenoid phosphates (CHEMONTID:0001311) NA (NA) NA (NA) +0438_00113 Isovaleric acid C5H10O2 16.42 CC(C)CC(=O)O InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) GWYFCOCPABKNJV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0438_00114 Itaconic-acid C5H6O4 14.6 C=C(CC(=O)O)C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) LVHBHZANLOWSRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) NA (NA) +0438_00115 Ketoleucine C6H10O3 18.31 CC(C)CC(=O)C(=O)O InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) BKAJNAXTPSGJCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) +0438_00116 4-(Methylthio)-2-oxobutyric acid C5H8O3S 14.7 CSCCC(=O)C(=O)O InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8) SXFSQZDSUWACKX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Thia fatty acids (CHEMONTID:0001423) NA (NA) +0438_00117 L-Alanine C3H7NO2 1.6 CC(C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) QNAYBMKLOCPYGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00118 L-Arginine C6H14N4O2 1.18 C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) ODKSFYDXXFIFQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00119 L-Asparagine C4H8N2O3 1.48 C(C(C(=O)O)N)C(=O)N InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) DCXYFEDJOCDNAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00120 L-Aspartic-acid C4H7NO4 7.087 C(C(C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) CKLJMWTZIZZHCS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00121 Lauric-acid C12H24O2 29.76 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) POULHZVOKOAJMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0438_00122 L-Cysteine C3H7NO2S 1.41 C(C(C(=O)O)N)S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) XUJNEKJLAYXESH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00123 L-Glutamic-acid C5H9NO4 6.663 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) WHUUTDBJXJRKMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00124 L-Glutamine C5H10N2O3 1.51 C(CC(=O)N)C(C(=O)O)N InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) ZDXPYRJPNDTMRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00125 L-Histidine C6H9N3O2 1.3 C1=C(NC=N1)CC(C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) HNDVDQJCIGZPNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00126 Linoleamide C18H33NO 31.67 CCCCCC=CCC=CCCCCCCCC(=O)N InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20) SFIHQZFZMWZOJV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboximidic acids and derivatives (CHEMONTID:0002285) Carboximidic acids (CHEMONTID:0002484) NA (NA) NA (NA) +0438_00127 Linoleic acid C18H32O2 33.105 CCCCCC=CCC=CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20) OYHQOLUKZRVURQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Lineolic acids and derivatives (CHEMONTID:0000504) NA (NA) NA (NA) +0438_00128 L-Isoleucine C6H13NO2 3.09 CCC(C)C(C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) AGPKZVBTJJNPAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) removed another doublet entry +0438_00129 Lithocholic acid C24H40O3 30.82 CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27) SMEROWZSTRWXGI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) +0438_00130 Lithocholic acid 3-O-Glucuronide C30H48O9 28.65 CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37) GIQXKAXWRLHLDD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) +0438_00131 Lithocholic acid 3-sulfate C24H40O6S 28.79 CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29) AXDXVEYHEODSPN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) NA (NA) NA (NA) +0438_00132 L-Lactic-acid C3H6O3 9.333 CC(C(=O)O)O InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) JVTAAEKCZFNVCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +0438_00133 L-Leucine C6H13NO2 3.36 CC(C)CC(C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) ROHFNLRQFUQHCH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00134 L-Lysine C6H14N2O2 1.13 C(CCN)CC(C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) KDXKERNSBIXSRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00135 L-Malic-acid C4H6O5 14.74 C(C(C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) BJEPYKJPYRNKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0438_00136 L-Methionine C5H11NO2S 2.044 CSCCC(C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) FFEARJCKVFRZRR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00137 L-Phenylalanine C9H11NO2 6.346 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) COLNVLDHVKWLRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00138 L-Proline C5H9NO2 1.62 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) ONIBWKKTOPOVIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00139 L-Serine C3H7NO3 1.48 C(C(C(=O)O)N)O InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) MTCFGRXMJLQNBG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00140 L-Threonine C4H9NO3 1.52 CC(C(C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) AYFVYJQAPQTCCC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00141 L-Tryptophan C11H12N2O2 9.331 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0438_00142 L-Tyrosine C9H11NO3 1.73 C1=CC(=CC=C1CC(C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) OUYCCCASQSFEME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00143 L-Valine C5H11NO2 1.62 CC(C)C(C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) KZSNJWFQEVHDMF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00144 Malonate C3H4O4 13.62 C(C(=O)O)C(=O)O InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) OFOBLEOULBTSOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0438_00145 Malonyl-CoA C24H38N7O19P3S 22.71 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41) LTYOQGRJFJAKNA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +0438_00146 Mannose-1-phosphate C6H13O9P 9.13 C(C1C(C(C(C(O1)OP(=O)([O-])[O-])O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2 HXXFSFRBOHSIMQ-UHFFFAOYSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00147 Mannose-6-phosphate C6H13O9P 8.88 C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14) VFRROHXSMXFLSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00148 Methionine-sulfoxide C5H11NO3S 1.51 CS(=O)CCC(C(=O)O)N InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) QEFRNWWLZKMPFJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00149 Methylfumarate C5H6O4 12.6 CC(=CC(=O)O)C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9) HNEGQIOMVPPMNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0438_00150 MethylMalonyl-CoA C25H40N7O19P3S 22.8 CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42) MZFOKIKEPGUZEN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +0438_00151 Mevalonate C6O4H12 10.5 CC(CCO)(CC(=O)[O-])O InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1 KJTLQQUUPVSXIM-UHFFFAOYSA-M Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0438_00152 Mevalonate-5-phosphate C6H13O7P 15.3 CC(CCOP(=O)(O)O)(CC(=O)O)O InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12) OKZYCXHTTZZYSK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Alkyl phosphates (CHEMONTID:0003457) Monoalkyl phosphates (CHEMONTID:0003458) +0438_00153 Mevalonate-pyrophosphate C6H14O10P2 19.21 CC(CCOP(=O)(O)OP(=O)(O)O)(CC(=O)[O-])O InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/p-1 SIGQQUBJQXSAMW-UHFFFAOYSA-M Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organic oxoanionic compounds (CHEMONTID:0000463) Organic pyrophosphates (CHEMONTID:0001804) NA (NA) NA (NA) +0438_00154 Mevalonic acid C6H12O4 10.5 CC(CCO)(CC(=O)O)O InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9) KJTLQQUUPVSXIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) +0438_00155 Myristic acid d27 C14H28O2 30.281 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2 TUNFSRHWOTWDNC-RZVOLPTOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0438_00156 Myristic-acid C14H28O2 32.512 CCCCCCCCCCCCCC(=O)O InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) TUNFSRHWOTWDNC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0438_00157 N-(5-hydro-5-methyl-4-imidazolon-2-yl)-ornithine C9H16N4O3 1.4 CC1C(=O)NC(=NCCCC(C(=O)O)N)N1 InChI=1S/C9H16N4O3/c1-5-7(14)13-9(12-5)11-4-2-3-6(10)8(15)16/h5-6H,2-4,10H2,1H3,(H,15,16)(H2,11,12,13,14) KGQMQNPFMOBJCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00158 N-Carboxymethyllysine C8H16N2O4 1.39 C(CCN)CC(C(=O)O)NCC(=O)O InChI=1S/C8H16N2O4/c9-4-2-1-3-6(8(13)14)10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14) OQVOZFPJUCUPLW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00159 N-acetyl aspartate C6H9NO5 15.973 CC(=O)NC(CC(=O)O)C(=O)O InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) OTCCIMWXFLJLIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00160 Nicotinamide Adenine Dinucleotide C21H27N7O14P2 10.78 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37) BAWFJGJZGIEFAR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0438_00161 NADH C21H29N7O14P2 18.171 C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25) BOPGDPNILDQYTO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0438_00162 NADP C21H28N7O17P3 17.985 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39) XJLXINKUBYWONI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0438_00163 NADPH C21H30N7O17P3 22.786 C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35) ACFIXJIJDZMPPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0438_00164 DL-3-Hydroxybutyric acid C4H8O3 9.76 CC(CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) WHBMMWSBFZVSSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0438_00165 Nicotinic acid adenine dinucleotide C21H26N6O15P2 14.7 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1 SENPVEZBRZQVST-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0438_00166 Nonanoic acid C9H18O2 27.12 CCCCCCCCC(=O)O InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) FBUKVWPVBMHYJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0438_00167 Oleoyl-CoA C39H68N7O17P3S 29.7 CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54) XDUHQPOXLUAVEE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) +0438_00168 Orotic acid C5H4N2O4 10.486 C1=C(NC(=O)NC1=O)C(=O)O InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) PXQPEWDEAKTCGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) +0438_00169 Oxiglutathione C20H32N6O12S2 14.905 C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38) YPZRWBKMTBYPTK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0438_00170 Palmitic-acid C16H32O2 31.692 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) IPCSVZSSVZVIGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0438_00171 Palmitoyl-CoA C37H66N7O17P3S 29.7 CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52) MNBKLUUYKPBKDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) +0438_00172 Pantetheine C11H22N2O4S 10.52 CC(C)(CO)C(C(=O)NCCC(=O)NCCS)O InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17) ZNXZGRMVNNHPCA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0438_00173 Pantethine C22H42N4O8S2 14.83 CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34) DJWYOLJPSHDSAL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0438_00174 Pantothenic acid C9H17NO5 13.057 CC(C)(CO)C(C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) GHOKWGTUZJEAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0438_00175 Pentadecanoyl-CoA C36H64N7O17P3S 29.18 CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4 VLBCUOVMSMAIJC-UHFFFAOYSA-J +0438_00176 Pentose-phosphate C5H11O8P 10.565 C(C(C(C(C=O)O)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12) PPQRONHOSHZGFQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) removed another doublet entry +0438_00177 Phosphocreatine C4H10N3O5P 15.167 CN(CC(=O)O)C(=NP(=O)(O)O)N InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) DRBBFCLWYRJSJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00178 Phosphoenolpyruvic-acid C3H5O6P 17.182 C=C(C(=O)O)OP(=O)(O)O InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) DTBNBXWJWCWCIK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) NA (NA) NA (NA) +0438_00179 Phosphoserine C3H8NO6P 10.682 C(C(C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) BZQFBWGGLXLEPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00180 Propionyl-CoA C24H40N7O17P3S 23.26 CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39) QAQREVBBADEHPA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +0438_00181 Pyroglutamic acid C5H7NO3 9.27 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) ODHCTXKNWHHXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00182 Pyrophosphate H4P2O7 16.64 [O-]P(=O)([O-])OP(=O)([O-])[O-] InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4 XPPKVPWEQAFLFU-UHFFFAOYSA-J Inorganic compounds (CHEMONTID:0000001) Homogeneous non-metal compounds (CHEMONTID:0000423) Non-metal oxoanionic compounds (CHEMONTID:0000435) Non-metal pyrophosphates (CHEMONTID:0001074) NA (NA) NA (NA) +0438_00183 Pyrraline C12H18N2O4 8.93 C1=C(N(C(=C1)C=O)CCCCC(C(=O)O)N)CO InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18) VTYFITADLSVOAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00184 Pyruvic-acid C3H4O3 10.708 CC(=O)C(=O)O InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) LCTONWCANYUPML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Alpha-keto acids and derivatives (CHEMONTID:0001113) NA (NA) NA (NA) +0438_00185 Ribulose-5-Phosphate C5H11O8P 9.76 C(C(C(C(=O)CO)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12) FNZLKVNUWIIPSJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0438_00186 Sedoheptulose C7H14O7 1.5 C(C(C(C(C(C(=O)CO)O)O)O)O)O InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2 HSNZZMHEPUFJNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Heptoses (CHEMONTID:0001499) +0438_00187 Sorbitol C6H14O6 1.6 C(C(C(C(C(CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 FBPFZTCFMRRESA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0438_00188 Stearic-acid C18H36O2 33.564 CCCCCCCCCCCCCCCCCC(=O)O InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) QIQXTHQIDYTFRH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0438_00189 Stearoyl-Coa C39H70N7O17P3S 30.2 CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54) SIARJEKBADXQJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) +0438_00190 Suberic acid C8H14O4 16.28 C(CCCC(=O)O)CCC(=O)O InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) TYFQFVWCELRYAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0438_00191 Succinic-acid C4H6O4 14.065 C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) KDYFGRWQOYBRFD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0438_00192 Succinyl-CoA C25H40N7O19P3S 22.66 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42) VNOYUJKHFWYWIR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +0438_00193 Taurine C2H7NO3S 1.49 C(CS(=O)(=O)O)N InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) XOAAWQZATWQOTB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfonic acids and derivatives (CHEMONTID:0004434) Organosulfonic acids and derivatives (CHEMONTID:0000270) Organosulfonic acids (CHEMONTID:0001179) NA (NA) +0438_00194 Taurochenodesoxycholic acid C26H45NO6S 28.3 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) BHTRKEVKTKCXOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0438_00195 Taurodeoxycholic Acid C26H45NO6S 28.3 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) AWDRATDZQPNJFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0438_00196 Taurocholic acid C26H45NO7S 27.32 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34) WBWWGRHZICKQGZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0438_00197 Taurolithocholic acid 3-sulfate C26H45NO8S2 27.39 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34) HSNPMXROZIQAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0438_00198 Tauroursodeoxycholic acid C26H45NO6S 26.51 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) BHTRKEVKTKCXOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0438_00199 TDP C10H16N2O11P2 19.37 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)([O-])OP(=O)([O-])[O-])O InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-3 UJLXYODCHAELLY-UHFFFAOYSA-K Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside diphosphates (CHEMONTID:0002150) Pyrimidine 2'-deoxyribonucleoside diphosphates (CHEMONTID:0002156) +0438_00200 Tetrahydrobiopterin C9H15N5O3 1.5 CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17) FNKQXYHWGSIFBK-UHFFFAOYSA-N +0438_00201 TMP C10H15N2O8P 12.79 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18) GYOZYWVXFNDGLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0438_00202 Tridecanoic acid C13H26O2 30.3 CCCCCCCCCCCCC(=O)O InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15) SZHOJFHSIKHZHA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0438_00203 TTP C10H17N2O14P3 19.25 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18) NHVNXKFIZYSCEB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) +0438_00204 UAMC-3203 C25H37N5O2S 24.4 C1CCC(CC1)NC2=C(C=C(C=C2)S(=O)(=O)NCCN3CCNCC3)NCC4=CC=CC=C4 InChI=1S/C25H37N5O2S/c31-33(32,28-15-18-30-16-13-26-14-17-30)23-11-12-24(29-22-9-5-2-6-10-22)25(19-23)27-20-21-7-3-1-4-8-21/h1,3-4,7-8,11-12,19,22,26-29H,2,5-6,9-10,13-18,20H2 HSYSVXKJIVUNBR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) +0438_00205 UDP C9H14N2O12P2 16.879 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18) XCCTYIAWTASOJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0438_00206 UMP C9H13N2O9P 11.563 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18) DJJCXFVJDGTHFX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) +0438_00207 Undecanoic acid C11H22O2 28.97 CCCCCCCCCCC(=O)O InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13) ZDPHROOEEOARMN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +0438_00208 Uridine-diphosphate-glucuronic-acid C15H22N2O18P2 22.012 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26) HDYANYHVCAPMJV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0438_00209 Uridine-diphosphate-hexose C15H24N2O17P2 15.837 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25) HSCJRCZFDFQWRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0438_00210 Uridine-diphosphate-N-acetylglucosamine C17H27N3O17P2 15.935 CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28) LFTYTUAZOPRMMI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0438_00211 Ursodeoxycholic acid C24H40O4 27.79 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) RUDATBOHQWOJDD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0438_00212 UTP C9H15N2O15P3 19.547 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18) PGAVKCOVUIYSFO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) +0438_00213 Valeric acid C5H10O2 17.37 CCCCC(=O)O InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) NQPDZGIKBAWPEJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) +0438_00214 Xylulose-5-phosphate C5H11O8P 9.61 C(C(C(C(=O)CO)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12) FNZLKVNUWIIPSJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) diff --git a/processed_data/0438/0438_rtdata_isomeric_failed.tsv b/processed_data/0438/0438_rtdata_isomeric_failed.tsv new file mode 100644 index 000000000..74f9c95fc --- /dev/null +++ b/processed_data/0438/0438_rtdata_isomeric_failed.tsv @@ -0,0 +1,66 @@ +id name formula rt smiles.std status inchi.std inchikey.std +0438_00001 1-(malonylamino)cyclopropane-1-carboxylic acid C7H9NO5 14.55 missing SMILES +0438_00002 1-Aminocyclopropanecarboxylic acid C4H7NO2 1.54 missing SMILES +0438_00003 2,3-dihydroxybenzoic acid C7H6O4 14.29 missing SMILES +0438_00005 2-Phosphoglyceric-acid C3H7O7P 15.841 missing SMILES +0438_00006 2-phosphoglycolic acid C2H5O6P 2.73 missing SMILES +0438_00011 4-Hydroxyproline C5H9NO3 1.51 missing SMILES +0438_00016 Acetoacetic acid C4H6O3 10.4 missing SMILES +0438_00019 Aconitic acid (cis and/or trans) C6H6O6 18.604 missing SMILES +0438_00020 Adenosine 2',3'-cyclic phosphate C10H12N5O6P 12.16 missing SMILES +0438_00024 alpha-Ketoglutaric acid C5H6O5 15.292 missing SMILES +0438_00025 Alpha-Ketoisovaleric acid C5H8O3 12.77 missing SMILES +0438_00030 Beta-Alanine C3H7NO2 1.37 missing SMILES +0438_00033 Capric-acid C10H20O2 28.18 missing SMILES +0438_00034 Caproic-acid C6H12O2 21.26 missing SMILES +0438_00035 Caprylic-acid C8H16O2 25.82 missing SMILES +0438_00044 Citric-acid C6H8O7 17.223 missing SMILES +0438_00047 Creatine C4H9N3O2 1.6 missing SMILES +0438_00061 Dihydroxyacetone-phosphate C3H7O6P 11.015 missing SMILES +0438_00062 Dimethylsulfoxide C2H6SO 1.87 missing SMILES +0438_00063 DL-2-Hydroxyglutaric acid C5H8O5 15.759 missing SMILES +0438_00072 Galactose-6-phosphate C6H13O9P 8.59 missing SMILES +0438_00073 Gamma-Aminobutyric acid C4H9NO2 1.28 missing SMILES +0438_00075 Gentisic acid C7H6O4 14.29 missing SMILES +0438_00080 Glycerol-3-phosphate C3H9O6P 9.708 missing SMILES +0438_00081 Glycine C2H5NO2 1.43 missing SMILES +0438_00086 Glycocholic acid 3-sulfate C26H43NO9S 26.17 missing SMILES +0438_00092 Heptanoic acid C7H14O2 23.78 missing SMILES +0438_00095 myo-inositol C6H12O6 1.439 missing SMILES +0438_00100 Hexose C6H12O6 10.291 missing SMILES +0438_00105 Indole-3-propionic acid C11H11NO2 20.36 missing SMILES +0438_00110 Isocitric-acid C6H8O7 17.822 missing SMILES +0438_00111 Isopentenyl-pyrophosphate C5H12O7P2 21.95 missing SMILES +0438_00112 dimethylallyl-pyrophosphate C5H12O7P2 21.95 missing SMILES +0438_00113 Isovaleric acid C5H10O2 16.42 missing SMILES +0438_00114 Itaconic-acid C5H6O4 14.6 missing SMILES +0438_00115 Ketoleucine C6H10O3 18.31 missing SMILES +0438_00116 4-(Methylthio)-2-oxobutyric acid C5H8O3S 14.7 missing SMILES +0438_00121 Lauric-acid C12H24O2 29.76 missing SMILES +0438_00144 Malonate C3H4O4 13.62 missing SMILES +0438_00151 Mevalonate C6O4H12 10.5 missing SMILES +0438_00153 Mevalonate-pyrophosphate C6H14O10P2 19.21 missing SMILES +0438_00154 Mevalonic acid C6H12O4 10.5 missing SMILES +0438_00155 Myristic acid d27 C14H28O2 30.281 missing SMILES +0438_00156 Myristic-acid C14H28O2 32.512 missing SMILES +0438_00157 N-(5-hydro-5-methyl-4-imidazolon-2-yl)-ornithine C9H16N4O3 1.4 missing SMILES +0438_00158 N-Carboxymethyllysine C8H16N2O4 1.39 missing SMILES +0438_00164 DL-3-Hydroxybutyric acid C4H8O3 9.76 missing SMILES +0438_00166 Nonanoic acid C9H18O2 27.12 missing SMILES +0438_00168 Orotic acid C5H4N2O4 10.486 missing SMILES +0438_00169 Oxiglutathione C20H32N6O12S2 14.905 missing SMILES +0438_00170 Palmitic-acid C16H32O2 31.692 missing SMILES +0438_00178 Phosphoenolpyruvic-acid C3H5O6P 17.182 missing SMILES +0438_00182 Pyrophosphate H4P2O7 16.64 missing SMILES +0438_00184 Pyruvic-acid C3H4O3 10.708 missing SMILES +0438_00188 Stearic-acid C18H36O2 33.564 missing SMILES +0438_00190 Suberic acid C8H14O4 16.28 missing SMILES +0438_00191 Succinic-acid C4H6O4 14.065 missing SMILES +0438_00193 Taurine C2H7NO3S 1.49 missing SMILES +0438_00200 Tetrahydrobiopterin C9H15N5O3 1.5 missing SMILES +0438_00202 Tridecanoic acid C13H26O2 30.3 missing SMILES +0438_00204 UAMC-3203 C25H37N5O2S 24.4 missing SMILES +0438_00207 Undecanoic acid C11H22O2 28.97 missing SMILES +0438_00209 Uridine-diphosphate-hexose C15H24N2O17P2 15.837 missing SMILES +0438_00213 Valeric acid C5H10O2 17.37 missing SMILES +0438_00214 Xylulose-5-phosphate C5H11O8P 9.61 missing SMILES diff --git a/processed_data/0438/0438_rtdata_isomeric_success.tsv b/processed_data/0438/0438_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..b9c90246a --- /dev/null +++ b/processed_data/0438/0438_rtdata_isomeric_success.tsv @@ -0,0 +1,150 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0438_00004 2'-Deoxycytidine 5'-monophosphate C9H14N3O7P 10.95 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 NCMVOABPESMRCP-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0438_00007 2-phospholactic acid C3H7O6P 17.173 C[C@@H](C(=O)[O-])OP(=O)(O)[O-] InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-2/t2-/m0/s1 CSZRNWHGZPKNKY-REOHCLBHSA-L Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Alkyl phosphates (CHEMONTID:0003457) NA (NA) +0438_00008 3alpha,7alpha,12alpha-Trihydroxycholestanoic acid C27H46O5 30.47 C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 CNWPIIOQKZNXBB-VCVMUKOKSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +0438_00009 3-Methyl-2-oxovaleric acid C6H10O3 17.68 CC[C@H](C)C(=O)C(=O)O InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1 JVQYSWDUAOAHFM-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) +0438_00010 3-Phosphoglyceric-acid C3H7O7P 17.08 C([C@@H](C(=O)O)O)OP(=O)(O)O InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 OSJPPGNTCRNQQC-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0438_00012 4-phosphoerythronic acid C4H9O8P 16.799 C([C@H]([C@H](C(=O)O)O)O)OP(=O)(O)O InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1 ZCZXOHUILRHRQJ-PWNYCUMCSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00013 5,10-Methenyltetrahydrofolic acid C20H21N7O6 10.78 C1[C@@H]2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1/t12-,13+/m1/s1 MEANFMOQMXYMCT-OLZOCXBDSA-O Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Tetrahydropteroic acids and derivatives (CHEMONTID:0003042) Tetrahydrofolic acids and derivatives (CHEMONTID:0002618) +0438_00014 6-Phosphogluconic-acid C6H13O10P 15.778 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 BIRSGZKFKXLSJQ-SQOUGZDYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00015 7,8-Dihydro-L-biopterin (BH2) C9H13N5O3 1.66 C[C@@H]([C@@H](C1=NC2=C(NC1)N=C(NC2=O)N)O)O InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1 FEMXZDUTFRTWPE-DZSWIPIPSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Biopterins and derivatives (CHEMONTID:0001651) NA (NA) +0438_00017 Acetoacetyl-CoA C25H40N7O18P3S 22.23 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1 OJFDKHTZOUZBOS-CITAKDKDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) 3-oxo-acyl CoAs (CHEMONTID:0001328) +0438_00018 Acetyl-CoA C23H38N7O17P3S 24.232 CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 ZSLZBFCDCINBPY-ZSJPKINUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +0438_00021 Adenosine diphosphate ribose C15H23N5O14P2 15.65 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O)N InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h1,4-8,10-12,15,22-26H,2-3H2,(H,27,28)(H,29,30)(H2,16,17,18)/t6-,7+,8+,10-,11+,12+,15+/m0/s1 PWJFNRJRHXWEPT-AOOZFPJJSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +0438_00022 ADP C10H15N5O10P2 17.859 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 XTWYTFMLZFPYCI-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +0438_00023 All-trans-Retinoic acid C20H28O2 31.5 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ SHGAZHPCJJPHSC-YCNIQYBTSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Retinoids (CHEMONTID:0001606) NA (NA) NA (NA) +0438_00026 AMP C10H14N5O7P 13.232 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0438_00027 Arachidonic-acid C20H32O2 30.93 CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,16-15+ YZXBAPSDXZZRGB-CGRWFSSPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +0438_00028 Ascorbic acid C6H8O6 13.92 C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 CIWBSHSKHKDKBQ-JLAZNSOCSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) +0438_00029 ATP C10H16N5O13P3 20.325 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ZKHQWZAMYRWXGA-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0438_00031 Bilirubin C33H36N4O6 28.3 CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14- BPYKTIZUTYGOLE-IFADSCNNSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Bilirubins (CHEMONTID:0001593) NA (NA) NA (NA) +0438_00032 Biliverdin C33H34N4O6 31.8 CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)[O-])/N/C1=C\C4=NC(=O)C(=C4C)C=C)CCC(=O)[O-] InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/p-2/b24-13?,27-14-,28-15- RCNSAJSGRJSBKK-LJMVIHTPSA-L Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Bilirubins (CHEMONTID:0001593) NA (NA) NA (NA) +0438_00036 CDP C9H15N3O11P2 16.443 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ZWIADYZPOWUWEW-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0438_00037 Chenodeoxycholic acid 3-B-D-Glucuronide C30H48O10 28 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@@H]([C@@H](C(O5)C(=O)O)O)O)O)C)O)C InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23-,24+,25-,26?,28-,29+,30-/m1/s1 GDNGOAUIUTXUES-PUROUTPOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) +0438_00038 chenodeoxycholic acid 3-sulfate C24H40O7S 28.14 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 WHMOBEGYTDWMIG-BSWAIDMHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) +0438_00039 deoxycholic acid 3-sulfate C24H40O7S 28.14 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C InChI=1S/C24H40O7S/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 ARGCPGOJOKCMSW-LLQZFEROSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) +0438_00040 Chenodeoxycholic acid C24H40O4 29.6 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 RUDATBOHQWOJDD-BSWAIDMHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0438_00041 Deoxycholic acid C24H40O4 29.6 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 KXGVEGMKQFWNSR-LLQZFEROSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0438_00042 Cholic acid C24H40O5 28.89 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +0438_00043 Cholic acid 3-sulfate C24H40O8S 27.3 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)O)C InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(32-33(29,30)31)10-14(23)11-19(22)25/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 AUVYDCOKXDDYKR-OELDTZBJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0438_00045 CMP C9H14N3O8P 10.447 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 IERHLVCPSMICTF-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) +0438_00046 Coenzyme-A C21H36N7O16P3S 23.929 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1 RGJOEKWQDUBAIZ-IBOSZNHHSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside bisphosphates (CHEMONTID:0000026) Purine ribonucleoside 3',5'-bisphosphates (CHEMONTID:0002209) +0438_00048 CTP C9H16N3O14P3 19.202 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 PCDQPRRSZKQHHS-XVFCMESISA-J Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) +0438_00049 cyclic adenosine diphosphate-ribose C15H21N5O13P2 8.66 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN(C4=N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 BQOHYSXSASDCEA-KEOHHSTQSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0438_00050 cyclic AMP C10H12N5O6P 12.96 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 IVOMOUWHDPKRLL-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) +0438_00051 Cysteineglutathione disulfide C13H22N4O8S2 7.51 C(CC(=O)N[C@@H](CSSCC(C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/t6-,7?,8-/m0/s1 BNRXZEPOHPEEAS-PPSBICQBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) +0438_00052 dAMP C10H14N5O6P 13.13 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 KHWCHTKSEGGWEX-RRKCRQDMSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +0438_00053 DATP C10H16N5O12P3 21.38 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 SUYVUBYJARFZHO-RRKCRQDMSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) +0438_00054 DCTP C9H16N3O13P3 19.9 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 RGWHQCVHVJXOKC-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) +0438_00055 Deoxycholic acid 3-glucuronide C30H48O10 28.02 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 NNEIBJNHWVDJBA-GYSLYLNXSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) +0438_00056 D-Erythrose-4-phosphate C4H9O7P 10.144 C([C@H]([C@H](C=O)O)O)OP(=O)(O)O InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1 NGHMDNPXVRFFGS-IUYQGCFVSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00057 D-Gluconic acid C6H12O7 8.568 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 RGHNJXZEOKUKBD-SQOUGZDYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) +0438_00058 D-Glyceraldehyde-3-phosphate C3H7O6P 9.933 C([C@H](C=O)O)OP(=O)(O)O InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1 LXJXRIRHZLFYRP-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00059 dGMP C10H14N5O7P 11.64 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 LTFMZDNNPPEQNG-KVQBGUIXSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) +0438_00060 DGTP C10H16N5O13P3 20.77 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 HAAZLUGHYHWQIW-KVQBGUIXSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) +0438_00064 D-Sedoheptulose-7-phosphate C7H15O10P 10.34 C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)([O-])[O-] InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/p-2/t4-,5-,6-,7+/m1/s1 JDTUMPKOJBQPKX-GBNDHIKLSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00065 DUTP C9H15N2O14P3 20.76 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 AHCYMLUZIRLXAA-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) +0438_00066 Farnesyl-pyrophosphate C15H28O7P2 27.97 CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+ VWFJDQUYCIWHTN-YFVJMOTDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) NA (NA) NA (NA) +0438_00067 Folic acid C19H19N7O6 16.48 C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 OVBPIULPVIDEAO-LBPRGKRZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00068 Fructose-1-phosphate C6H13O9P 10 C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5-,6-/m1/s1 ZKLLSNQJRLJIGT-UYFOZJQFSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00069 Fructose-6-phosphate C6H13O9P 9.09 C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 GSXOAOHZAIYLCY-HSUXUTPPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0438_00070 Fumaric-acid C4H4O4 15.493 C(=C/C(=O)O)\C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ VZCYOOQTPOCHFL-OWOJBTEDSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) +0438_00071 Galactose-1-phosphate C6H13O9P 9.03 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1 HXXFSFRBOHSIMQ-FPRJBGLDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00074 GDP C10H15N5O11P2 16.641 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 QGWNDRXFNXRZMB-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) +0438_00076 Geranyl-pyrophosphate C10H20O7P2 25.62 CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+ GVVPGTZRZFNKDS-JXMROGBWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Isoprenoid phosphates (CHEMONTID:0001311) NA (NA) NA (NA) +0438_00077 Glucose-1-phosphate C6H13O9P 9.25 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 HXXFSFRBOHSIMQ-VFUOTHLCSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00078 Glucose-6-phosphate C6H13O9P 8.71 C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1 VFRROHXSMXFLSN-SLPGGIOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00079 Glutathione C10H17N3O6S 9.998 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 RWSXRVCMGQZWBV-WDSKDSINSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) +0438_00082 Glycochenodeoxycholic acid 3-sulfate C26H43NO8S 26.86 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 DKXXSIJHWWVNMO-GYPHWSFCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0438_00083 Glycochenodeoxycholic acid C26H43NO5 28.58 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 GHCZAUBVMUEKKP-GYPHWSFCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0438_00084 Glycodeoxycholic Acid C26H43NO5 28.58 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 WVULKSPCQVQLCU-BUXLTGKBSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0438_00085 Glycocholic acid C26H43NO6 27.69 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 RFDAIACWWDREDC-FRVQLJSFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0438_00087 Glycolithocholic acid C26H43NO4 29.53 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 XBSQTYHEGZTYJE-OETIFKLTSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0438_00088 Glycolithocholic acid 3-sulfate C26H43NO7S 27.58 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 FHXBAFXQVZOILS-OETIFKLTSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0438_00089 Glycoursodeoxycholic Acid C26H43NO5 26.65 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 GHCZAUBVMUEKKP-XROMFQGDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) +0438_00090 GMP C10H14N5O8P 12.002 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 RQFCJASXJCIDSX-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) +0438_00091 GTP C10H16N5O14P3 18.828 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 XKMLYUALXHKNFT-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) +0438_00093 Glucose 1,6 bisphosphate C6H14O12P2 18.367 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1 RWHOZGRAXYWRNX-VFUOTHLCSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0438_00094 Fructose 1,6 bisphosphate C6H14O12P2 18.367 C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-] InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6-/m1/s1 RNBGYGVWRKECFJ-ARQDHWQXSA-J Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0438_00096 glucose C6H12O6 1.439 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-GASJEMHNSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0438_00097 mannose C6H12O6 1.439 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-QTVWNMPRSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0438_00098 galactose C6H12O6 1.439 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-SVZMEOIVSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) +0438_00099 fructose C6H12O6 1.439 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 LKDRXBCSQODPBY-VRPWFDPXSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) +0438_00101 Inositol-phosphate C6H13O9P 10.291 [C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3+,4-,5-,6?/m1/s1 INAPMGSXUVUWAF-GCVPSNMTSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0438_00102 Homocarnosine C10H16N4O3 1.04 C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCCN InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1 CCLQKVKJOGVQLU-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Peptidomimetics (CHEMONTID:0001813) Hybrid peptides (CHEMONTID:0002010) NA (NA) NA (NA) +0438_00103 HMG-CoA C27H44N7O20P3S 22.83 C[C@](CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1 CABVTRNMFUVUDM-VRHQGPGLSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) 3-hydroxyacyl CoAs (CHEMONTID:0002960) +0438_00104 Hyodeoxycholic acid C24H40O4 28.22 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 DGABKXLVXPYZII-SIBKNCMHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0438_00106 inositol 1,4,5-trisphosphate C6H15O15P3 21.47 [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1 MMWCIQZXVOZEGG-XJTPDSDZSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0438_00107 Inositol-1-phosphate C6H13O9P 8.85 [C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)OP(=O)([O-])[O-])O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1?,2-,3+,4-,5-,6?/m0/s1 INAPMGSXUVUWAF-LXOASSSBSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0438_00108 Inositol-3-phosphate C6H13O9P 10.61 [C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3+,4-,5-,6?/m0/s1 INAPMGSXUVUWAF-LXOASSSBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0438_00109 Inositol-4-phosphate C6H13O9P 8.86 [C@H]1([C@H](C([C@H]([C@H](C1O)O)O)OP(=O)(O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3-,4-,5+,6?/m0/s1 INAPMGSXUVUWAF-GFWFORPUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0438_00117 L-Alanine C3H7NO2 1.6 C[C@@H](C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 QNAYBMKLOCPYGJ-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00118 L-Arginine C6H14N4O2 1.18 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 ODKSFYDXXFIFQN-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00119 L-Asparagine C4H8N2O3 1.48 C([C@@H](C(=O)O)N)C(=O)N InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 DCXYFEDJOCDNAF-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00120 L-Aspartic-acid C4H7NO4 7.087 C([C@@H](C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 CKLJMWTZIZZHCS-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00122 L-Cysteine C3H7NO2S 1.41 C([C@@H](C(=O)O)N)S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 XUJNEKJLAYXESH-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00123 L-Glutamic-acid C5H9NO4 6.663 C(CC(=O)O)[C@@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 WHUUTDBJXJRKMK-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00124 L-Glutamine C5H10N2O3 1.51 C(CC(=O)N)[C@@H](C(=O)O)N InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 ZDXPYRJPNDTMRX-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00125 L-Histidine C6H9N3O2 1.3 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 HNDVDQJCIGZPNO-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00126 Linoleamide C18H33NO 31.67 CCCCC/C=C\C/C=C\CCCCCCCC(=O)N InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9- SFIHQZFZMWZOJV-HZJYTTRNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty amides (CHEMONTID:0000331) NA (NA) NA (NA) +0438_00127 Linoleic acid C18H32O2 33.105 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- OYHQOLUKZRVURQ-HZJYTTRNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Lineolic acids and derivatives (CHEMONTID:0000504) NA (NA) NA (NA) +0438_00128 L-Isoleucine C6H13NO2 3.09 CC[C@H](C)[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 AGPKZVBTJJNPAG-WHFBIAKZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) removed another doublet entry +0438_00129 Lithocholic acid C24H40O3 30.82 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 SMEROWZSTRWXGI-HVATVPOCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) +0438_00130 Lithocholic acid 3-O-Glucuronide C30H48O9 28.65 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17+,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 GIQXKAXWRLHLDD-VOJQCDQYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) +0438_00131 Lithocholic acid 3-sulfate C24H40O6S 28.79 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 AXDXVEYHEODSPN-HVATVPOCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) NA (NA) NA (NA) +0438_00132 L-Lactic-acid C3H6O3 9.333 C[C@@H](C(=O)O)O InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 JVTAAEKCZFNVCJ-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) +0438_00133 L-Leucine C6H13NO2 3.36 CC(C)C[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 ROHFNLRQFUQHCH-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00134 L-Lysine C6H14N2O2 1.13 C(CCN)C[C@@H](C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 KDXKERNSBIXSRK-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00135 L-Malic-acid C4H6O5 14.74 C([C@@H](C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 BJEPYKJPYRNKOW-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) +0438_00136 L-Methionine C5H11NO2S 2.044 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 FFEARJCKVFRZRR-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00137 L-Phenylalanine C9H11NO2 6.346 C1=CC=C(C=C1)C[C@@H](C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 COLNVLDHVKWLRT-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00138 L-Proline C5H9NO2 1.62 C1C[C@H](NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 ONIBWKKTOPOVIA-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00139 L-Serine C3H7NO3 1.48 C([C@@H](C(=O)O)N)O InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 MTCFGRXMJLQNBG-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00140 L-Threonine C4H9NO3 1.52 C[C@H]([C@@H](C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 AYFVYJQAPQTCCC-GBXIJSLDSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00141 L-Tryptophan C11H12N2O2 9.331 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 QIVBCDIJIAJPQS-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) +0438_00142 L-Tyrosine C9H11NO3 1.73 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 OUYCCCASQSFEME-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00143 L-Valine C5H11NO2 1.62 CC(C)[C@@H](C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 KZSNJWFQEVHDMF-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00145 Malonyl-CoA C24H38N7O19P3S 22.71 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1 LTYOQGRJFJAKNA-DVVLENMVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +0438_00146 Mannose-1-phosphate C6H13O9P 9.13 C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6-/m1/s1 HXXFSFRBOHSIMQ-RWOPYEJCSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00147 Mannose-6-phosphate C6H13O9P 8.88 C([C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1 VFRROHXSMXFLSN-KVTDHHQDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) +0438_00148 Methionine-sulfoxide C5H11NO3S 1.51 CS(=O)CC[C@@H](C(=O)O)N InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 QEFRNWWLZKMPFJ-YGVKFDHGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00149 Methylfumarate C5H6O4 12.6 C/C(=C\C(=O)O)/C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+ HNEGQIOMVPPMNR-NSCUHMNNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) +0438_00150 MethylMalonyl-CoA C25H40N7O19P3S 22.8 CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12?,13-,16-,17-,18+,22-/m1/s1 MZFOKIKEPGUZEN-FBMOWMAESA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +0438_00152 Mevalonate-5-phosphate C6H13O7P 15.3 C[C@@](CCOP(=O)(O)O)(CC(=O)O)O InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m1/s1 OKZYCXHTTZZYSK-ZCFIWIBFSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Alkyl phosphates (CHEMONTID:0003457) Monoalkyl phosphates (CHEMONTID:0003458) +0438_00159 N-acetyl aspartate C6H9NO5 15.973 CC(=O)N[C@@H](CC(=O)O)C(=O)O InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 OTCCIMWXFLJLIA-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00160 Nicotinamide Adenine Dinucleotide C21H27N7O14P2 10.78 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 BAWFJGJZGIEFAR-NNYOXOHSSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0438_00161 NADH C21H29N7O14P2 18.171 C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 BOPGDPNILDQYTO-NNYOXOHSSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0438_00162 NADP C21H28N7O17P3 17.985 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 XJLXINKUBYWONI-NNYOXOHSSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0438_00163 NADPH C21H30N7O17P3 22.786 C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 ACFIXJIJDZMPPO-NNYOXOHSSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0438_00165 Nicotinic acid adenine dinucleotide C21H26N6O15P2 14.7 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 SENPVEZBRZQVST-HISDBWNOSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) +0438_00167 Oleoyl-CoA C39H68N7O17P3S 29.7 CCCCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-/t28-,32-,33-,34+,38-/m1/s1 XDUHQPOXLUAVEE-BPMMELMSSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) +0438_00171 Palmitoyl-CoA C37H66N7O17P3S 29.7 CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1 MNBKLUUYKPBKDU-BBECNAHFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) +0438_00172 Pantetheine C11H22N2O4S 10.52 CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1 ZNXZGRMVNNHPCA-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0438_00173 Pantethine C22H42N4O8S2 14.83 CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1 DJWYOLJPSHDSAL-ROUUACIJSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) +0438_00174 Pantothenic acid C9H17NO5 13.057 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 GHOKWGTUZJEAQD-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) NA (NA) +0438_00175 Pentadecanoyl-CoA C36H64N7O17P3S 29.18 CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/t25-,29-,30-,31+,35-/m1/s1 VLBCUOVMSMAIJC-VTINEICCSA-J Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) +0438_00176 Pentose-phosphate C5H11O8P 10.565 C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1 PPQRONHOSHZGFQ-LMVFSUKVSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) removed another doublet entry +0438_00177 Phosphocreatine C4H10N3O5P 15.167 CN(CC(=O)O)C(=NP(=O)(O)O)N InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) DRBBFCLWYRJSJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00179 Phosphoserine C3H8NO6P 10.682 C([C@@H](C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 BZQFBWGGLXLEPQ-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00180 Propionyl-CoA C24H40N7O17P3S 23.26 CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1 QAQREVBBADEHPA-IEXPHMLFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +0438_00181 Pyroglutamic acid C5H7NO3 9.27 C1CC(=O)N[C@@H]1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 ODHCTXKNWHHXJC-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00183 Pyrraline C12H18N2O4 8.93 C1=C(N(C(=C1)C=O)CCCC[C@@H](C(=O)O)N)CO InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18)/t11-/m0/s1 VTYFITADLSVOAS-NSHDSACASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) +0438_00185 Ribulose-5-Phosphate C5H11O8P 9.76 C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1 FNZLKVNUWIIPSJ-UHNVWZDZSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) +0438_00186 Sedoheptulose C7H14O7 1.5 C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1 HSNZZMHEPUFJNZ-SHUUEZRQSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Heptoses (CHEMONTID:0001499) +0438_00187 Sorbitol C6H14O6 1.6 C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 FBPFZTCFMRRESA-JGWLITMVSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) +0438_00189 Stearoyl-Coa C39H70N7O17P3S 30.2 CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1 SIARJEKBADXQJG-LFZQUHGESA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) +0438_00192 Succinyl-CoA C25H40N7O19P3S 22.66 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1 VNOYUJKHFWYWIR-ITIYDSSPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) +0438_00194 Taurochenodesoxycholic acid C26H45NO6S 28.3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 BHTRKEVKTKCXOH-BJLOMENOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0438_00195 Taurodeoxycholic Acid C26H45NO6S 28.3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 AWDRATDZQPNJFN-VAYUFCLWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0438_00196 Taurocholic acid C26H45NO7S 27.32 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 WBWWGRHZICKQGZ-HZAMXZRMSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +0438_00197 Taurolithocholic acid 3-sulfate C26H45NO8S2 27.39 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 HSNPMXROZIQAQD-GBURMNQMSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0438_00198 Tauroursodeoxycholic acid C26H45NO6S 26.51 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 BHTRKEVKTKCXOH-LBSADWJPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) +0438_00199 TDP C10H16N2O11P2 19.37 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])[O-])O InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 UJLXYODCHAELLY-XLPZGREQSA-K Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside diphosphates (CHEMONTID:0002150) Pyrimidine 2'-deoxyribonucleoside diphosphates (CHEMONTID:0002156) +0438_00201 TMP C10H15N2O8P 12.79 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 GYOZYWVXFNDGLU-XLPZGREQSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) +0438_00203 TTP C10H17N2O14P3 19.25 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 NHVNXKFIZYSCEB-XLPZGREQSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) +0438_00205 UDP C9H14N2O12P2 16.879 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 XCCTYIAWTASOJW-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) +0438_00206 UMP C9H13N2O9P 11.563 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 DJJCXFVJDGTHFX-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) +0438_00208 Uridine-diphosphate-glucuronic-acid C15H22N2O18P2 22.012 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 HDYANYHVCAPMJV-LXQIFKJMSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0438_00210 Uridine-diphosphate-N-acetylglucosamine C17H27N3O17P2 15.935 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 LFTYTUAZOPRMMI-CFRASDGPSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) +0438_00211 Ursodeoxycholic acid C24H40O4 27.79 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 RUDATBOHQWOJDD-UZVSRGJWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) +0438_00212 UTP C9H15N2O15P3 19.547 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 PGAVKCOVUIYSFO-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) diff --git a/processed_data/0438/0438_validation_qspr_outliers.tsv b/processed_data/0438/0438_validation_qspr_outliers.tsv new file mode 100644 index 000000000..d392c3638 --- /dev/null +++ b/processed_data/0438/0438_validation_qspr_outliers.tsv @@ -0,0 +1,13 @@ +id error +0438_00006 14.501284276110038 +0438_00013 4.4158000740461585 +0438_00051 6.726554718281427 +0438_00067 4.279671942623368 +0438_00105 4.367419406963986 +0438_00135 4.416347870412757 +0438_00155 7.841506168011897 +0438_00159 4.515543658055364 +0438_00172 6.481220501193686 +0438_00173 7.794302644621615 +0438_00182 8.051159421109423 +0438_00204 9.72353492315557 diff --git a/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv b/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv deleted file mode 100644 index e701da70b..000000000 --- a/processed_data/draft_59657/draft_59657_descriptors_canonical_success.tsv +++ /dev/null @@ -1,215 +0,0 @@ -id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 -draft_59657_00001 11.996319956381495 15.999991830943268 -0.35078386185237254 0.2874356612883496 3.7806388234508415 8.714099231238823 0.5714285714285714 -0.4020000000000002 187.1503459068311 0 5 1.5699999999999998 3 8 13 0 22 0 0 -0.8257000000000005 0.6817804900000008 39.04149999999999 2 1 0 1 0 1 0 0 0 0 0 0 0.554402933086499 64 263 15 24.424472049802283 1.8788055422924832 14.873673426287718 11.96798081347886 2.905692612808859 4.700439718141093 103.7 0.75 0.42857142857142855 0 0 0 0 1.1905507889761497 3.62324571389802 2.080083823051904 0.9654893846056297 1.5000000000000004 0 2.1955775717433688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 3 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 2 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 11.076923076923077 4.022160664819944 3 0.5714285714285714 328.06 0.23076923076923078 143 10.060477932315068 5.9608315237143525 5.955917945342386 3.495734821754799 2.5992316056326077 1.0834609588884139 0.5114856834587245 0.35911675639654195 6.740492405951148 3.723799593568848 3.0059509193250302 1.5998631217541759 0.8407549951589983 0.3214568867261949 0.13546697298512622 0.05397741179392281 2.4979572183543866 3.0942504545415446 2.754001210171006 0.7258619490799794 0.7024083206134476 0.4803707303164326 1.595387956842345 0.10206207261596577 0.4330127018922194 0.10206207261596577 0.6091387478408942 0.0625 0.05509663444777706 0.01141088661469096 0.25 0.3211142625940433 0 0.174230856264669 0.1138354503153699 0.25 0.25 0 0.06970969197815066 0.04013928282425541 0 0 3 0 0 0 3 1 0 499.609404168213 575.540191100342 643.7528205318608 566.5865622929689 446.7350456816408 17.23232547898121 14.992823752023712 20.42758728653311 18.929840944374188 17.316321150877947 0.5903762101782363 -0.22516940867609087 -0.024349543056730486 -0.11785153984013233 0.09018007956467791 3 6 13.372863 23.431137 -draft_59657_00002 11.993656827642704 15.995917686361045 -0.3439594784026276 0.27905940429142934 3.8974951705417693 7.489542001750703 0.75 -3.0540000000000003 101.10404192610733 0 1 1.5699999999999998 2 4 7 1 14 0 0 -0.6322000000000001 0.39967684000000014 23.2536 1 1 0 1 0 1 0 0 0 0 0 0 0.6266348809534233 36 41 6 12.796776439715707 1.8281109199593868 7.016254915493176 4.674920595639192 2.3413343198539835 3.807354922057604 63.31999999999999 0.5 0.3333333333333333 0 0 0 0 1 0.9999999999999998 2 0 1 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5.142857142857143 1.2396694214876034 0.7933884297520661 0.75 154.03 0.42857142857142855 35 5.49156383156272 3.150482454160612 3.3087307446244756 2.182521984712165 0.5773502691896258 0 0 0 3.8470257175265417 2.173512858763271 1.9612918127630263 0.9646018724363075 0.21386547149095525 0 0 0 2.0907702751760278 1.1547005383792517 0.2886751345948129 0.5167927655652719 0.23085647776226773 0.026352313834736494 1.0912609923560825 0.14433756729740646 0.5525858577612696 0.14433756729740646 0.5191052589881019 0.07216878364870323 0.06008957285437841 0.013176156917368247 0.25 0.39433756729740643 0 0 0 0.25 0.26933756729740643 0 0 0 0 0 1 0 0 0 2 1 0 229.09265929687513 262.7534587343751 249.1110135937501 144.38569040625006 0 8.908918372358373 7.830365887445575 9.937198789347413 8.435291102663491 0 0.2319740141820983 -0.0889414128724504 -0.05354125812195887 0.026495663903360108 0 2 3 7.950449000000001 14.411551 -draft_59657_00003 11.996320019092286 15.999284964244683 -0.3584774161303623 0.31223492028201916 4.13055559239604 8.250007386783327 0 0.7769999999999999 154.12041551074833 0 1 1.79 11 6 11 0 17 0 0 -0.15820000000000023 0.025027240000000072 40.166 1 1 1 1 1 0 0 0 1 0 0 0 0.5048478353591319 52 146 15 21.23439683154887 1.9303997119589882 9.831795471125357 9.831795471125357 0 4.459431618637298 77.76 0.6666666666666666 0.4 0 0 0 0 2.381101577952299 5.553157574048103 0 3.965406456500188 0 0 1.6397691447073577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9.090909090909092 3.6 1.9753086419753085 0 179.04 0.5454545454545454 87 8.430721420318147 5.12589765768623 4.675175846749352 3.6261427969805924 2.5637541636973196 1.596682986103022 0.6659682034507899 0.40054269556152805 5.481939884532615 2.868961474338161 1.9784583308624604 1.245134123306992 0.7039055716316617 0.3683489217734274 0.11624903379375079 0.03997291491796058 2.1253715239530626 2.838117240603056 3.4939731732615993 0.43684839699977696 0.44592109288423915 0.3998757878672323 0.8975684469466788 0 0.3507329471077473 0 0.2382637519817521 0 0.043747344256306456 0 0 0 0 0.06804138174397717 0.17536647355387364 0 0 0 0.024056261216234408 0.03354470475371396 0 0 1 5 1 0 0 0 0 457.40685412695325 511.85236883593774 664.2048106298829 588.0394370507813 313.09934638867196 14.097876142163784 12.328367908530256 17.76702089833633 18.763296829734024 13.873581911009843 0.324528504845144 -0.11431989155332173 -0.006764525585546365 -0.06291645359012077 -0.0419076916365238 3 4 7.517242 19.528757999999996 -draft_59657_00004 11.996268630491459 30.97376275039954 -0.4141139606352165 0.44890491939314187 2.4573062169225324 9.430183492089691 0.5555555555555556 -3.25 307.19749936874683 0 4 1.2400000000000002 8 12 21 0 34 0 0 -2.439800000000001 5.952624040000004 64.3289 2 2 1 2 1 0 0 1 1 0 0 0 0.5364477411305985 104 859 27 39.57904325991014 1.978952162995507 30.388746618073206 18.220947707334073 8.948514587070456 5.392317422778761 164.72 0.8333333333333334 0.45454545454545453 0 0 0 0 1.8731847975721563 7.728466767664981 0 3.494135593857896 0 0 2.05190735557486 2.8013416106829037 0.33333333333333337 0 0.4999999999999999 0.25 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 2 0 0 2 3 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 3 2 2 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.3718820861678 6.40582726326743 4.496326530612245 0.5555555555555556 845.11 0.55 346 14.913849083443589 9.25983881233692 9.627545761951371 6.4532534190293545 5.146879334225461 3.8154626209638853 2.9094176794207818 1.6027926540963353 10.418532372080117 6.026679519895935 4.57113192775655 2.894454414324541 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20,50,51,62,64,94,101,137,153,154,172,186,283,295,312,321,391,396,441,480,481,508,530,588,626,727,741,752,778,826,850,864,897,948,976,994 -draft_59657_00028 29,89,98,114,134,153,156,207,245,326,390,394,449,453,461,508,534,551,576,578,621,626,640,656,789,878,922,948 -draft_59657_00029 19,44,54,56,57,65,79,89,124,134,139,150,153,163,165,172,192,256,269,300,302,319,347,364,369,374,405,412,422,436,461,464,475,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,638,672,678,680,690,692,719,728,755,763,783,785,791,887,900,919,936,954,959,960,968,974,975 -draft_59657_00030 20,77,94,153,281,480,481,508,530,613,626,727,752,913 -draft_59657_00031 20,28,44,58,65,90,94,108,120,125,126,129,134,153,154,191,207,220,223,245,248,251,266,278,306,332,355,356,367,418,446,457,480,494,506,508,530,554,567,579,582,592,626,662,689,697,727,752,756,783,786,802,807,840,841,850,886,917,923,942,946,948,971,972,1010 -draft_59657_00032 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8,15,20,21,26,58,60,89,94,95,146,153,170,198,207,216,222,231,237,260,261,285,288,330,332,343,347,359,363,381,382,388,425,435,453,461,470,480,492,494,497,499,508,530,562,586,603,606,609,618,626,633,635,651,670,677,688,691,712,719,726,727,746,752,758,772,790,795,802,804,806,807,822,836,872,934,936,948,961,964,974,995,1002,1006,1016 -draft_59657_00038 15,20,21,26,58,60,86,89,94,95,146,153,197,207,216,222,231,236,237,261,285,288,330,332,343,347,381,382,388,453,470,474,480,492,494,497,499,508,530,586,606,609,610,618,626,633,670,677,688,691,712,726,727,746,752,758,772,795,802,806,815,820,836,880,923,936,948,961,964,1002 -draft_59657_00039 1,15,20,26,44,60,86,89,94,146,153,159,161,197,207,222,229,231,236,243,261,285,325,330,343,347,379,381,414,453,474,480,489,492,499,508,530,566,606,609,610,613,618,623,626,670,674,677,686,712,726,727,752,758,769,772,793,795,802,806,815,820,851,873,883,923,936,948,949,952,964,971,983,1009,1022 -draft_59657_00040 15,20,21,26,58,60,89,94,95,153,207,216,222,231,237,244,261,285,288,330,332,343,382,388,401,453,470,480,492,494,497,499,508,530,586,605,609,618,626,633,655,670,677,688,690,691,726,727,746,752,758,762,772,795,802,806,818,836,933,936,948,961,964,983 -draft_59657_00041 15,20,26,44,60,89,94,153,159,161,207,222,229,231,243,244,261,285,330,343,379,401,414,417,453,480,489,492,499,508,530,566,605,609,613,618,623,626,655,659,670,674,677,686,690,726,727,752,758,762,769,772,793,795,802,806,818,851,873,883,936,948,949,952,964,971,983,1009,1022 -draft_59657_00042 15,20,26,44,58,60,77,89,94,136,153,161,173,175,207,222,229,231,243,244,261,276,285,318,330,332,343,382,401,453,480,492,499,508,530,605,609,618,626,655,670,677,686,690,726,727,746,752,758,762,769,772,795,802,806,818,836,883,922,933,936,941,948,957,964,971,983,1009 -draft_59657_00043 15,20,26,44,58,60,77,86,89,94,136,146,153,161,173,175,197,207,222,229,231,236,243,261,276,285,318,330,332,343,347,381,382,453,474,480,492,499,508,530,606,609,610,618,626,670,677,686,712,726,727,746,752,758,769,772,795,802,806,815,820,836,880,883,922,923,936,941,948,957,964,971,1002,1009 -draft_59657_00044 20,94,112,144,153,266,298,305,373,434,480,508,626,727,767,778,915,993 -draft_59657_00045 54,57,65,70,89,134,139,153,163,245,256,266,302,347,369,374,405,412,452,460,461,465,481,508,523,524,555,560,588,596,615,626,638,657,680,692,693,716,719,743,763,765,785,791,796,833,887,919,928,936,952,954,968,974,976 -draft_59657_00046 19,20,24,46,54,56,57,65,80,86,89,113,124,134,139,144,153,159,163,167,172,186,192,204,207,262,269,270,298,300,313,319,347,353,360,364,366,374,387,390,405,422,428,434,436,458,461,464,467,475,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,574,580,588,595,599,600,603,607,623,625,626,629,664,678,690,692,705,719,720,727,728,751,755,763,766,783,789,791,831,870,887,900,914,917,919,929,936,948,954,959,960,963,968,974,975,977,997 -draft_59657_00047 20,46,53,94,144,153,341,355,480,481,508,541,596,603,626,670,675,678,727,783,948,978 -draft_59657_00048 54,57,65,70,89,114,123,134,138,139,153,163,245,256,267,269,288,302,347,369,374,405,406,412,452,454,459,460,461,465,478,481,508,523,524,555,560,596,615,626,638,645,654,657,680,716,719,763,765,785,791,833,846,849,872,877,887,919,920,928,936,952,954,968,974,976 -draft_59657_00049 15,32,50,63,65,67,79,89,132,134,137,139,146,151,163,166,209,244,271,288,316,319,369,379,383,405,409,422,461,463,508,524,525,539,579,602,626,631,675,680,711,719,731,746,783,797,814,815,816,852,877,910,919,924,936,952,960,963,966,968,974,1005,1013,1015 -draft_59657_00050 4,15,19,32,56,65,89,124,134,139,146,163,172,192,238,252,269,288,319,326,369,383,405,422,436,453,461,464,481,486,508,524,525,539,540,558,566,580,598,625,626,629,678,690,701,711,719,728,755,783,815,816,887,905,908,919,936,952,959,960,968,974,975,979,1009 -draft_59657_00051 14,20,80,94,107,118,128,141,145,153,159,207,209,231,242,250,257,270,284,285,299,327,340,348,366,403,440,480,481,508,516,530,541,552,563,575,626,627,635,662,673,690,692,727,739,757,871,915,917,927,984,1005 -draft_59657_00052 15,19,54,56,57,65,89,122,134,139,153,161,172,266,318,319,347,349,361,405,422,436,445,446,452,461,481,486,508,524,525,555,558,566,580,584,588,625,626,629,678,690,692,693,728,743,755,760,763,783,784,791,836,850,887,920,930,936,954,960,964,968,974,975,1019 -draft_59657_00053 15,19,54,56,57,65,79,89,122,134,139,150,153,161,172,269,300,318,319,347,349,361,364,405,422,436,445,446,452,461,475,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,672,678,690,692,728,755,760,763,783,784,787,791,836,850,887,900,920,930,936,954,960,964,968,974,975,1019 -draft_59657_00054 15,42,54,57,79,89,122,134,139,150,153,161,228,245,269,300,347,364,405,446,452,460,461,465,475,481,492,508,523,524,555,560,566,588,596,600,615,626,632,657,672,692,716,763,765,776,784,787,791,833,836,850,887,900,920,928,930,936,952,954,964,968,974,1019 -draft_59657_00055 8,15,20,26,44,60,89,94,146,153,159,161,170,198,207,222,229,231,243,260,261,285,325,330,343,347,363,379,381,414,425,435,453,461,480,489,492,499,508,530,562,566,603,606,609,613,618,623,626,635,651,670,674,677,686,712,719,726,727,752,758,769,772,790,793,795,802,804,806,807,822,851,872,873,883,934,936,948,949,952,964,971,974,983,995,1006,1009,1016,1022 -draft_59657_00056 4,57,153,187,207,266,278,292,341,347,390,437,508,588,626,684,692,704,745,757,763,821,850,859,914,936,954 -draft_59657_00057 20,94,107,153,207,326,378,390,419,483,508,538,542,576,626,697,704,726,727,794,874,936,992 -draft_59657_00058 57,153,207,236,266,278,292,347,390,457,508,588,626,646,684,692,757,763,770,797,800,850,942,954 -draft_59657_00059 15,54,57,64,67,89,120,122,129,132,134,139,153,161,163,168,245,266,309,319,337,347,386,405,422,446,452,461,481,486,506,508,524,530,555,582,584,588,609,615,626,631,662,669,671,692,693,743,763,783,784,791,792,823,836,850,860,868,887,889,920,930,936,954,964,968,974,1019 -draft_59657_00060 15,54,57,64,67,79,89,120,122,129,132,134,139,150,153,161,163,168,245,269,300,309,319,337,347,364,386,405,422,446,452,461,475,481,486,492,506,508,524,530,555,566,582,588,600,609,615,626,631,662,669,671,672,692,763,783,784,787,791,792,823,836,850,860,868,887,889,900,920,930,936,954,964,968,974,1019 -draft_59657_00061 16,20,35,57,58,153,158,182,201,266,326,347,358,508,588,626,692,727,763,801,898,954 -draft_59657_00062 14,451,494,508,761,948 -draft_59657_00063 20,94,107,153,196,207,231,261,376,390,480,508,530,531,533,610,618,626,727,752,1022 -draft_59657_00064 20,32,57,138,153,203,207,259,274,292,326,347,390,426,441,507,508,538,552,554,559,626,665,669,704,726,727,763,794,844,872,877,898,914,931,936,954 -draft_59657_00065 15,54,57,79,89,122,134,139,150,153,155,161,167,169,236,245,269,277,300,347,364,434,446,452,461,475,492,506,508,524,555,566,569,582,588,600,612,626,657,662,672,692,763,766,784,787,791,805,806,836,850,900,920,930,936,952,954,964,968,974,1019 -draft_59657_00066 20,57,64,79,120,121,153,167,173,234,269,280,346,347,361,364,419,430,492,507,508,523,530,537,566,588,625,626,652,663,692,698,756,757,762,763,801,847,850,896,948,954,960,1014 -draft_59657_00067 10,11,14,20,26,38,64,88,93,94,107,113,134,136,141,152,153,159,199,203,207,231,245,247,261,274,289,297,306,310,321,349,357,374,383,393,405,410,426,461,475,480,481,506,508,511,512,516,518,530,550,580,582,593,602,606,613,615,625,626,635,662,673,676,727,739,752,789,821,860,866,879,887,889,893,897,943,960,968,1017 -draft_59657_00068 16,20,57,153,182,207,225,266,326,347,390,397,482,507,508,538,576,588,626,692,697,704,727,763,788,822,842,844,874,936,951,954,969,990 -draft_59657_00069 20,57,153,203,207,259,266,292,325,326,347,390,507,508,538,559,588,626,665,692,704,705,727,757,763,771,775,821,844,898,914,936,954,969 -draft_59657_00070 20,94,177,265,469,508,511,551,626,727,850 -draft_59657_00071 24,57,73,89,132,153,160,170,311,326,327,330,339,346,347,369,435,461,508,541,562,588,599,626,660,692,719,787,791,936,954,974,988 -draft_59657_00072 57,108,153,207,263,266,274,278,292,347,390,487,508,538,559,588,626,684,692,704,726,757,763,775,821,850,859,914,933,936,954,960 -draft_59657_00073 20,77,94,153,436,480,481,508,530,626,637,727,752,778,791,913,976 -draft_59657_00074 54,57,64,67,79,89,120,121,129,132,134,139,153,163,165,168,244,245,256,269,300,302,309,319,337,347,364,369,374,405,412,422,461,481,486,492,506,508,524,525,532,555,566,582,588,600,615,626,631,638,662,669,680,692,719,720,763,783,785,791,792,797,860,868,876,887,889,919,936,954,968,974 -draft_59657_00075 20,29,68,94,134,170,181,226,352,353,456,489,496,508,515,550,626,635,640,657,665,676,727,928,947,968 -draft_59657_00076 20,57,64,79,120,121,153,167,269,280,346,347,361,364,419,430,492,507,508,523,530,537,566,588,626,652,663,692,698,756,757,762,763,801,847,850,896,948,954,960,1014 -draft_59657_00077 24,57,73,89,132,153,160,170,311,326,327,330,339,346,347,369,435,461,508,541,562,588,599,626,660,692,719,787,791,936,954,974,988 -draft_59657_00078 57,108,153,207,263,266,274,278,292,347,390,487,508,538,559,588,626,684,692,704,726,757,763,775,821,850,859,914,933,936,954,960 -draft_59657_00079 14,20,94,107,118,128,141,145,153,157,186,207,226,231,250,257,270,284,285,366,387,403,427,480,481,508,516,530,566,626,627,635,673,690,692,727,739,757,871,917,927,984,997,1006 -draft_59657_00080 57,153,207,266,292,326,347,390,422,474,508,576,588,626,692,757,763,779,845,891,900,954,955 -draft_59657_00081 20,77,88,94,153,480,481,508,626,649,727 -draft_59657_00082 15,20,21,26,58,60,86,89,94,95,128,146,153,159,197,207,216,222,231,236,237,270,278,285,288,332,343,347,366,371,381,382,388,439,453,470,474,480,492,494,497,499,501,508,516,530,584,586,606,609,610,618,621,626,633,670,688,691,712,726,727,746,752,758,772,795,802,806,815,820,836,871,880,923,927,936,948,961,964,1002 -draft_59657_00083 15,20,21,26,58,60,89,94,95,128,153,159,207,216,222,231,237,244,270,278,285,288,332,343,366,371,382,388,401,439,453,470,480,492,494,497,499,501,508,516,530,584,586,605,609,618,621,626,633,655,670,688,690,691,726,727,746,758,762,772,795,802,806,818,836,871,927,933,936,948,961,964,983 -draft_59657_00084 15,20,26,44,60,89,94,128,153,159,161,207,222,229,231,243,244,270,278,285,343,366,371,379,401,414,417,439,453,480,489,492,499,501,508,516,530,566,584,605,609,613,618,621,623,626,655,659,670,674,686,690,726,727,758,762,769,772,793,795,802,806,818,851,871,873,883,927,936,948,949,952,964,971,983,1009,1022 -draft_59657_00085 15,20,26,44,58,60,77,89,94,128,136,153,159,161,173,175,207,222,229,231,243,244,270,276,278,285,318,332,343,366,371,382,401,439,453,480,492,499,501,508,516,530,584,605,609,618,621,626,655,670,686,690,726,727,746,758,762,769,772,795,802,806,818,836,871,883,922,927,933,936,941,948,957,964,971,983,1009 -draft_59657_00086 15,20,26,44,58,60,77,86,89,94,128,136,146,153,159,161,173,175,197,207,222,229,231,236,243,270,276,278,285,318,332,343,347,366,371,381,382,439,453,474,480,492,499,501,508,516,530,584,606,609,610,618,621,626,670,686,712,726,727,746,752,758,769,772,795,802,806,815,820,836,871,880,883,922,923,927,936,941,948,957,964,971,1002,1009 -draft_59657_00087 15,20,26,60,89,94,128,153,159,207,222,231,244,270,278,285,288,331,343,366,371,401,414,417,439,453,470,480,492,494,499,501,508,516,530,566,567,584,586,605,609,618,621,626,637,641,655,659,670,688,690,692,698,726,727,746,762,772,795,802,806,818,851,871,884,927,936,948,949,952,961,964,1022 -draft_59657_00088 1,15,20,26,60,86,89,94,128,146,153,159,197,207,222,231,236,270,278,285,288,325,331,343,347,366,371,381,414,439,453,470,474,480,492,494,499,501,508,516,530,566,567,584,586,606,609,610,618,621,626,637,641,670,688,692,698,712,726,727,746,752,772,795,802,806,815,820,851,871,884,923,927,948,949,952,961,964,1022 -draft_59657_00089 15,20,21,26,58,60,89,94,95,128,153,159,207,216,222,231,237,244,270,278,285,288,332,343,366,371,382,388,401,439,453,470,480,492,494,497,499,501,508,516,530,584,586,605,609,618,621,626,633,655,670,688,690,691,726,727,746,758,762,772,795,802,806,818,836,871,927,933,936,948,961,964,983 -draft_59657_00090 54,57,64,67,89,120,129,132,134,139,153,163,168,244,245,256,266,302,309,319,337,347,369,374,405,412,422,461,481,486,506,508,524,532,555,582,588,615,626,631,638,662,669,680,692,693,719,720,743,763,783,785,791,792,796,797,860,868,876,887,889,919,936,954,968,974 -draft_59657_00091 54,57,64,67,79,89,120,129,132,134,139,150,153,163,165,168,244,245,256,269,300,302,309,319,337,347,364,369,374,405,412,422,461,475,481,486,492,506,508,524,532,555,566,582,588,600,615,626,631,638,662,669,672,680,692,719,720,763,783,785,791,792,797,860,868,876,887,889,900,919,936,954,968,974 -draft_59657_00092 20,62,94,153,283,391,469,480,497,508,530,556,626,727,752,755,778,803,826,948,976,994 -draft_59657_00093 24,54,57,89,132,153,160,170,266,339,347,369,399,435,461,508,541,542,555,562,588,599,626,660,692,693,719,743,763,785,787,791,796,906,936,954,974 -draft_59657_00094 26,54,57,89,111,138,152,153,178,198,203,230,263,339,347,383,441,461,474,479,508,555,611,626,667,686,719,732,740,741,763,791,829,855,872,874,877,883,936,954,959 -draft_59657_00095 89,562,626,719,936,962 -draft_59657_00096 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 -draft_59657_00097 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 -draft_59657_00098 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 -draft_59657_00099 5,15,26,52,89,139,153,198,212,263,280,326,414,452,461,468,478,626,677,710,711,719,823,828,836,855,883,936,954 -draft_59657_00100 22,36,73,89,153,311,326,327,330,366,369,461,495,562,626,637,647,671,719,786,791,936,959,974 -draft_59657_00101 7,19,24,49,57,89,167,212,347,467,508,562,588,599,626,692,719,883,936,951,954,962 -draft_59657_00102 20,77,88,94,107,117,122,134,153,195,207,250,285,310,366,387,389,395,403,405,436,479,481,508,516,530,551,602,626,637,662,673,727,734,739,757,778,787,866,913,937,938,965,968,989 -draft_59657_00103 19,20,24,31,34,46,54,56,57,65,80,86,89,94,100,124,134,139,144,153,159,163,167,171,172,192,204,207,258,262,269,270,298,300,313,317,319,335,347,349,353,360,363,364,366,373,374,384,390,405,422,428,434,436,458,461,464,467,475,480,481,486,492,493,504,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,642,678,690,692,705,714,719,720,727,728,751,755,763,766,767,770,783,789,791,814,831,837,870,887,889,900,913,914,915,917,919,929,936,948,954,959,960,963,968,974,975,977,997 -draft_59657_00104 15,17,20,26,60,89,94,110,119,153,207,220,222,228,231,261,285,288,330,331,337,343,459,470,480,492,494,499,508,526,530,553,566,567,586,618,619,623,626,630,637,650,655,670,677,688,690,698,726,727,752,762,765,772,795,802,806,818,836,936,948,961,964 -draft_59657_00105 20,94,96,99,134,153,158,272,372,383,389,457,479,480,487,503,508,522,530,550,603,626,654,662,714,727,752,762,777,778,786,797,812,813,881,893,896,940,968 -draft_59657_00106 22,24,31,49,57,89,140,167,212,227,243,323,347,467,508,588,599,612,626,667,692,719,809,883,936,954 -draft_59657_00107 7,19,24,49,57,89,138,299,347,467,508,562,626,678,719,744,833,872,877,883,936,954,962 -draft_59657_00108 7,19,24,49,57,89,167,212,347,467,508,562,588,599,626,692,719,883,936,951,954,962 -draft_59657_00109 7,19,24,49,57,89,167,212,347,467,508,562,588,599,626,692,719,883,936,951,954,962 -draft_59657_00110 20,94,107,134,153,207,212,232,390,458,480,508,511,542,568,602,626,727,813,889,909,936 -draft_59657_00111 20,21,26,57,58,79,115,121,153,220,269,347,348,364,430,440,472,492,508,530,566,588,626,683,692,762,763,902,948,954,977 -draft_59657_00112 20,57,79,120,121,146,153,167,269,346,347,364,430,492,507,508,566,588,626,663,692,698,741,757,762,763,850,912,948,954 -draft_59657_00113 20,49,94,134,153,207,480,508,511,612,626,727,802,885,948 -draft_59657_00114 20,58,94,115,126,153,166,257,311,366,480,508,618,626,719,727,730 -draft_59657_00115 20,49,94,153,207,296,353,508,511,591,626,719,727,802,885,941,948,974 -draft_59657_00116 7,14,20,94,153,188,194,353,363,383,508,530,591,626,719,720,727,881,915,948,1005,1015 -draft_59657_00117 20,94,107,141,207,335,481,508,626,727,802,867,948 -draft_59657_00118 20,93,94,107,118,141,153,207,231,250,259,261,341,441,481,490,508,626,635,642,657,659,679,698,704,727,756,778,833,915 -draft_59657_00119 20,83,94,107,118,141,153,207,341,353,440,481,508,511,626,634,635,727 -draft_59657_00120 20,83,93,94,107,118,134,141,153,207,480,481,508,511,626,628,635,727 -draft_59657_00121 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 -draft_59657_00122 20,94,107,118,141,153,175,186,207,387,481,508,626,635,727,967,1006 -draft_59657_00123 20,54,94,107,118,141,153,207,231,250,261,284,480,481,508,530,626,635,727,730,752,984 -draft_59657_00124 20,94,107,113,118,141,153,207,231,250,284,341,440,481,508,530,616,626,635,727,940,976,984 -draft_59657_00125 20,52,88,94,107,117,118,134,141,151,153,195,207,270,369,387,395,405,479,481,508,626,635,662,727,787,863,866,968,989 -draft_59657_00126 20,50,62,64,101,137,153,154,186,247,283,295,312,341,361,396,440,481,497,508,530,556,569,588,599,659,662,727,741,778,826,850,864,897,918,940,948,994 -draft_59657_00127 20,50,62,64,94,101,137,153,154,186,283,295,312,361,391,396,480,481,497,508,530,556,588,599,626,662,727,741,752,778,803,826,850,864,897,918,948,976,994 -draft_59657_00128 20,52,94,107,141,153,207,236,254,406,454,465,481,508,544,626,727,802,868,948,994 -draft_59657_00129 15,20,26,60,89,94,153,159,207,222,231,244,261,285,288,330,331,343,401,414,417,453,470,480,492,494,499,508,530,566,567,586,605,609,618,626,637,641,655,659,670,677,688,690,692,698,726,727,746,752,762,772,795,802,806,818,851,884,936,948,949,952,961,964,1022 -draft_59657_00130 8,15,20,26,60,89,94,146,153,159,170,198,207,222,231,260,261,285,288,325,330,331,343,347,363,381,414,425,435,453,461,470,480,492,494,499,508,530,562,566,567,586,603,606,609,618,626,635,637,641,651,670,677,688,692,698,712,719,726,727,746,752,772,790,795,802,804,806,807,822,851,872,884,934,936,948,949,952,961,964,974,995,1006,1016,1022 -draft_59657_00131 1,15,20,26,60,86,89,94,146,153,159,197,207,222,231,236,261,285,288,325,330,331,343,347,381,414,453,470,474,480,492,494,499,508,530,566,567,586,606,609,610,618,626,637,641,670,677,688,692,698,712,726,727,746,752,772,795,802,806,815,820,851,884,923,948,949,952,961,964,1022 -draft_59657_00132 20,94,107,205,207,390,508,626,727,802,909,948 -draft_59657_00133 20,39,49,94,107,118,141,153,207,297,481,508,527,626,635,727,802,852,948,949 -draft_59657_00134 20,77,94,107,118,141,153,185,207,225,231,250,424,436,441,458,481,508,626,635,679,727,778,913,916 -draft_59657_00135 20,39,94,107,134,153,196,207,312,390,480,508,511,531,626,727,807 -draft_59657_00136 20,94,107,118,141,153,188,207,214,231,250,363,396,447,481,508,626,635,727,881,915,948,949,992,1015 -draft_59657_00137 20,52,62,72,94,96,107,118,134,141,145,153,182,207,230,270,421,424,481,487,508,550,558,588,626,635,727,864,968,989 -draft_59657_00138 15,20,32,79,89,94,139,233,237,474,508,590,614,626,662,677,727,772 -draft_59657_00139 20,94,107,118,141,153,207,326,377,481,488,508,576,626,635,727 -draft_59657_00140 20,94,107,141,207,390,406,423,481,508,544,563,621,626,727,802,948 -draft_59657_00141 20,52,64,94,96,107,118,134,141,153,182,207,272,372,383,389,407,479,481,487,503,508,550,603,626,635,654,662,714,727,762,778,786,797,812,849,893,896,921,951,968,989 -draft_59657_00142 20,52,72,94,107,118,134,141,153,182,207,270,281,424,481,508,550,558,620,626,635,640,676,697,727,733,819,947,968,970,989 -draft_59657_00143 20,94,107,141,199,207,241,406,481,508,544,626,727,750,802,948 -draft_59657_00144 20,94,126,147,153,257,480,508,626,727 -draft_59657_00145 19,20,24,34,46,54,56,57,65,80,86,89,94,108,124,126,134,139,144,153,159,163,167,172,192,204,207,257,262,269,270,298,300,306,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,480,481,486,492,493,508,511,516,524,525,529,530,532,533,535,548,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,642,678,690,692,705,719,720,727,728,750,751,755,763,766,783,789,791,831,870,887,889,900,910,914,915,917,919,929,936,948,954,959,960,963,968,974,975,977,997 -draft_59657_00146 24,32,57,73,74,89,132,138,153,170,242,311,326,327,330,339,346,347,369,435,461,508,562,626,660,719,744,787,791,872,877,936,954,974,988 -draft_59657_00147 57,108,153,207,263,266,274,278,292,347,390,487,508,538,559,588,626,684,692,704,726,757,763,775,821,850,859,914,933,936,954,960 -draft_59657_00148 14,20,94,107,118,141,153,156,207,231,247,250,262,451,461,481,494,495,508,626,635,705,727,895,921,948 -draft_59657_00149 20,94,211,406,469,486,508,626,627,692,719,727,755,762,850,904,948 -draft_59657_00150 19,20,24,34,46,54,55,56,57,65,80,86,89,94,107,115,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,298,300,313,319,327,335,347,349,353,357,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,678,690,692,705,719,720,727,728,751,755,763,766,783,789,791,802,831,870,887,889,900,914,915,917,919,922,929,936,948,954,959,960,963,968,974,975,977,997 -draft_59657_00151 20,138,144,153,326,373,387,504,508,575,609,626,632,666,727,732,745,767,830,842,948,952,977,982,999 -draft_59657_00152 20,49,57,94,96,100,144,153,266,298,327,330,347,373,411,430,480,504,508,588,626,692,727,732,763,767,948,954,961,977,981,999 -draft_59657_00153 20,26,49,57,79,121,138,144,153,171,269,327,347,364,373,387,430,440,492,504,508,566,575,588,609,626,648,692,727,732,745,763,767,830,902,948,954,961,977,999 -draft_59657_00154 20,94,100,144,153,298,326,373,480,504,508,626,632,666,727,732,767,842,948,952,954,977,999 -draft_59657_00155 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 -draft_59657_00156 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 -draft_59657_00157 10,11,20,43,89,94,104,107,118,134,141,153,177,192,207,212,231,245,250,259,260,264,426,441,481,490,506,508,525,547,626,635,642,662,676,679,702,727,767,778,836,878,915,948,1007 -draft_59657_00158 20,77,94,107,128,153,178,192,207,225,231,424,436,458,480,481,504,508,516,602,626,631,637,673,684,727,778,913,927,975,1012,1019 -draft_59657_00159 20,94,107,134,153,167,207,341,480,508,511,516,522,602,626,673,727,739,742,762,797,902,948,960 -draft_59657_00160 19,20,44,54,56,57,65,71,89,123,124,125,134,138,139,153,163,165,172,192,210,235,256,267,269,300,302,319,341,347,357,361,364,369,374,392,396,405,406,412,422,432,436,445,454,459,461,464,480,481,486,487,492,508,524,525,543,550,555,558,566,580,599,600,612,625,626,627,629,638,678,680,689,690,692,699,719,725,727,728,755,763,783,785,791,810,823,843,846,871,877,881,887,897,898,899,918,919,936,948,954,959,960,963,965,968,974,975 -draft_59657_00161 5,15,19,20,44,54,56,57,65,89,124,134,139,153,163,165,172,192,194,200,240,256,269,300,302,319,340,341,347,364,369,374,405,412,422,432,436,461,464,465,475,479,481,486,492,508,509,524,525,531,539,555,558,566,580,600,603,625,626,629,633,638,655,657,678,680,687,690,692,707,719,723,727,728,733,755,763,783,785,791,793,810,842,847,887,900,905,918,919,936,954,959,960,968,974,975 -draft_59657_00162 10,19,20,24,44,54,56,57,65,71,89,123,125,127,134,138,139,153,165,167,172,176,192,210,235,267,269,300,319,336,341,347,357,361,364,369,374,392,395,396,405,406,422,432,436,445,454,459,461,464,467,480,481,486,487,492,508,524,525,543,550,555,558,566,569,580,588,599,600,612,625,626,627,629,678,689,690,692,699,717,719,725,727,728,755,763,766,783,785,791,798,810,823,843,846,871,877,881,887,897,898,899,918,919,936,948,954,959,960,963,965,968,974,975 -draft_59657_00163 5,10,15,19,20,24,54,56,57,65,89,127,134,139,153,165,167,172,176,192,194,200,240,256,269,300,302,319,336,340,341,347,364,369,374,395,405,422,432,436,461,464,465,467,475,479,481,486,492,508,509,524,525,531,539,555,558,566,569,580,588,599,600,603,625,626,629,633,655,657,678,680,687,690,692,707,717,719,723,727,728,733,755,763,766,783,785,791,793,798,810,842,847,887,900,905,918,919,936,954,959,960,968,974,975 -draft_59657_00164 20,94,134,153,207,213,277,390,480,508,511,626,661,727,802,948 -draft_59657_00165 19,20,44,54,56,57,65,71,89,94,124,125,134,139,153,163,165,169,172,173,192,235,256,269,300,302,319,347,357,361,364,369,374,392,396,405,412,422,436,456,461,464,475,480,481,486,487,492,508,524,525,543,550,555,558,566,580,599,600,603,612,614,625,626,627,629,638,678,680,689,690,692,699,719,725,727,728,755,763,783,785,791,810,843,887,897,898,900,918,919,936,948,954,959,960,967,968,974,975,978 -draft_59657_00166 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 -draft_59657_00167 19,20,24,34,46,50,54,56,57,62,64,65,80,86,89,106,124,134,139,144,153,154,159,163,167,172,192,204,207,262,269,270,283,298,300,312,313,317,319,335,347,349,353,360,361,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,483,486,492,493,497,508,516,524,525,529,530,532,533,535,548,554,555,556,558,562,566,580,588,595,599,600,603,623,625,626,629,642,662,678,690,692,705,719,720,727,728,751,755,760,763,766,778,781,783,789,791,826,831,850,864,870,877,887,889,900,914,915,917,918,919,929,936,948,954,959,960,963,968,974,975,977,994,997,1004 -draft_59657_00168 20,31,86,94,134,137,223,245,351,456,489,506,508,513,626,662,672,727,731,766,866,928,930,968,971,981,997 -draft_59657_00169 14,20,94,107,118,128,141,145,153,159,207,209,231,242,250,257,270,284,285,299,327,340,366,403,440,480,481,508,516,530,541,552,563,626,627,635,673,690,692,727,739,757,871,915,917,927,984 -draft_59657_00170 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 -draft_59657_00171 19,20,24,34,46,54,56,57,62,65,80,86,89,106,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,283,298,300,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,483,486,492,493,497,508,516,524,525,529,530,532,533,535,548,554,555,556,558,562,566,580,588,595,599,600,603,623,625,626,629,642,662,678,690,692,705,719,720,727,728,751,755,760,763,766,778,781,783,789,791,826,831,870,877,887,889,900,914,915,917,918,919,929,936,948,954,959,960,963,968,974,975,977,994,997,1004 -draft_59657_00172 20,80,113,144,153,159,186,198,207,270,298,313,326,353,360,366,387,390,434,493,503,508,516,529,530,535,554,574,607,626,664,669,681,727,751,766,831,886,917,929,948,977 -draft_59657_00173 20,80,110,144,153,159,198,207,270,298,313,326,353,360,363,366,384,390,407,434,492,493,503,508,516,529,530,535,552,554,626,664,669,681,727,748,751,766,831,886,889,915,917,929,948,977 -draft_59657_00174 20,94,144,145,153,198,207,270,313,326,353,360,390,434,480,493,503,508,516,529,530,535,541,554,626,669,681,727,752,766,857,886,917,948,977 -draft_59657_00175 19,20,24,34,46,54,56,57,62,65,80,89,106,123,124,134,138,139,144,153,159,163,172,192,196,204,207,262,264,267,269,270,283,298,313,317,319,335,340,347,349,353,360,363,366,374,384,390,405,422,428,434,436,446,454,458,459,461,464,467,481,483,486,493,497,508,516,524,525,529,530,532,535,548,554,555,556,558,562,566,580,595,605,623,625,626,629,642,662,678,690,719,720,727,728,744,751,755,760,763,766,778,781,783,789,791,826,831,833,846,849,851,872,877,887,889,909,915,917,918,919,929,936,948,954,959,960,968,974,975,977,994,997,1004 -draft_59657_00176 57,108,153,207,266,278,292,347,390,472,508,538,548,559,588,626,684,692,704,757,763,775,821,850,859,914,936,954,1020 -draft_59657_00177 20,57,94,144,153,154,223,259,280,341,355,421,480,481,508,553,596,603,626,670,692,697,704,727,780,783,880,915,916,948,954 -draft_59657_00178 20,57,58,94,115,172,347,454,508,539,588,626,692,712,719,727,779,872,954,995 -draft_59657_00179 20,57,94,107,118,141,153,199,207,244,266,292,320,347,481,508,512,588,626,635,692,727,757,763,894,954 -draft_59657_00180 19,20,24,34,46,54,56,57,65,80,86,89,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,294,298,300,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,566,580,588,595,599,600,603,623,625,626,629,642,672,678,690,692,705,719,720,727,728,751,755,763,766,783,789,791,831,835,856,870,887,889,900,914,915,917,919,929,936,948,954,959,960,963,968,974,975,977,994,997 -draft_59657_00181 15,20,89,94,106,134,163,201,245,264,474,508,527,554,584,590,626,662,677,727,772,1022 -draft_59657_00182 57,81,138,269,347,508,645,872,877,954 -draft_59657_00183 20,67,94,107,118,134,141,148,151,153,165,185,207,225,231,250,251,278,319,326,349,350,420,441,481,508,524,552,558,626,632,635,658,679,727,740,748,778,806,821,850,858,903,944,955,968,994 -draft_59657_00184 20,94,508,626,705,719,727,762,948,982 -draft_59657_00185 20,57,153,161,170,203,207,266,292,326,347,390,507,508,588,626,665,692,704,727,757,763,821,872,898,901,914,923,936,954 -draft_59657_00186 20,153,203,207,259,326,390,483,507,508,538,554,576,626,665,697,704,726,727,794,844,874,898,931,936,992 -draft_59657_00187 153,207,326,390,538,576,626,697,704,726,874,992,997 -draft_59657_00188 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 -draft_59657_00189 19,20,24,34,46,54,56,57,62,65,80,86,89,106,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,283,298,300,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,481,483,486,492,493,497,508,516,524,525,529,530,532,533,535,548,554,555,556,558,562,566,580,588,595,599,600,603,623,625,626,629,642,662,678,690,692,705,719,720,727,728,751,755,760,763,766,778,781,783,789,791,826,831,870,877,887,889,900,914,915,917,918,919,929,936,948,954,959,960,963,968,974,975,977,994,997,1004 -draft_59657_00190 20,94,153,391,480,497,508,530,556,626,727,752,778,803,918,976 -draft_59657_00191 20,21,94,153,337,480,508,530,626,727,752 -draft_59657_00192 19,20,21,24,34,46,54,56,57,65,80,86,89,94,124,134,139,144,153,159,163,167,172,192,204,207,262,269,270,298,300,313,317,319,335,347,349,353,360,363,364,366,374,384,390,405,422,428,434,436,458,461,464,467,475,480,481,486,492,493,508,516,524,525,529,530,532,533,535,548,554,555,556,558,562,566,580,588,595,599,600,603,605,623,625,626,629,642,678,690,692,705,719,720,727,728,751,752,755,763,766,783,789,791,831,870,877,887,889,900,914,915,917,919,926,929,936,943,948,954,959,960,963,968,974,975,977,997 -draft_59657_00193 45,77,92,139,146,153,236,413,481,508,609,626,913 -draft_59657_00194 15,20,21,26,45,58,60,80,89,92,95,99,146,153,159,207,216,222,231,236,237,243,244,270,285,288,314,332,343,360,366,371,382,388,401,453,470,479,480,492,494,497,499,508,516,530,586,605,609,618,621,626,633,655,670,688,690,691,726,727,746,758,762,772,795,802,806,808,818,836,933,936,948,961,964,970,983 -draft_59657_00195 15,20,26,44,45,60,80,89,92,99,146,153,159,161,207,222,229,231,236,243,244,270,285,314,343,360,366,371,379,401,414,417,453,479,489,492,499,508,516,530,566,605,609,613,618,621,623,626,655,659,670,674,686,690,726,727,758,762,769,772,793,795,802,806,808,818,851,873,883,936,948,949,952,964,970,971,983,1009,1022 -draft_59657_00196 15,20,26,44,45,58,60,77,80,89,92,99,136,146,153,159,161,173,175,207,222,229,231,236,243,244,270,276,285,314,318,332,343,360,366,371,382,401,453,479,480,492,499,508,516,530,605,609,618,621,626,655,670,686,690,726,727,746,758,762,769,772,795,802,806,808,818,836,883,922,933,936,941,948,957,964,970,971,983,1009 -draft_59657_00197 1,15,20,26,45,60,80,86,89,92,99,146,153,159,197,207,222,231,236,243,270,285,288,314,325,331,343,347,360,366,371,381,414,453,470,474,479,492,494,499,508,516,530,566,567,586,606,609,610,618,621,626,637,641,670,688,692,698,712,726,727,746,752,772,795,802,806,808,815,820,851,884,923,948,949,952,961,964,970,1022 -draft_59657_00198 15,20,21,26,45,58,60,80,89,92,95,99,146,153,159,207,216,222,231,236,237,243,244,270,285,288,314,332,343,360,366,371,382,388,401,453,470,479,480,492,494,497,499,508,516,530,586,605,609,618,621,626,633,655,670,688,690,691,726,727,746,758,762,772,795,802,806,808,818,836,933,936,948,961,964,970,983 -draft_59657_00199 15,39,54,57,89,122,134,138,139,153,161,173,185,220,245,267,269,288,340,347,370,379,446,452,454,459,461,506,508,524,533,538,555,569,575,580,582,626,637,645,649,662,671,675,763,784,791,806,836,841,846,850,872,877,901,918,920,930,936,948,954,964,968,974,1019 -draft_59657_00200 15,18,23,47,64,67,85,89,113,134,206,207,216,226,245,264,337,390,405,481,506,508,563,582,584,615,626,643,652,662,692,745,768,776,778,785,802,810,851,860,863,887,889,910,948,984,1003,1006 -draft_59657_00201 15,54,57,89,122,134,139,153,161,173,185,220,245,266,340,347,370,379,446,452,461,506,508,524,533,538,555,569,575,580,582,584,588,626,649,662,671,675,692,693,743,763,784,791,806,836,841,850,918,920,930,936,948,954,964,968,974,1019 -draft_59657_00202 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 -draft_59657_00203 15,54,57,79,89,122,134,139,150,153,161,173,185,220,245,269,300,340,347,364,370,379,446,452,461,475,492,506,508,524,533,538,555,566,569,575,580,582,588,600,626,649,662,671,672,675,692,763,784,787,791,806,836,841,850,900,918,920,930,936,948,954,964,968,974,1019 -draft_59657_00204 9,14,15,49,62,67,89,96,115,128,131,134,145,146,149,153,172,175,177,190,210,233,236,237,270,311,350,356,360,395,421,422,450,458,461,467,473,487,508,515,516,524,530,532,550,588,591,596,600,606,614,615,653,662,668,683,700,728,754,756,764,772,778,785,788,817,843,848,870,873,900,968,970,972,981,994,1009,1012 -draft_59657_00205 32,54,57,79,89,121,130,134,139,153,163,165,167,169,236,245,256,269,277,300,302,347,364,369,374,391,412,434,452,461,492,506,508,524,525,555,566,569,588,600,626,638,657,662,680,692,719,763,766,785,791,806,810,919,936,952,954,968,974 -draft_59657_00206 32,54,57,89,130,134,139,153,163,167,169,236,245,256,266,277,302,347,369,374,391,412,434,452,461,506,508,524,555,569,588,626,638,657,662,680,692,693,719,743,763,766,785,791,796,806,810,919,936,952,954,968,974 -draft_59657_00207 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 -draft_59657_00208 8,20,24,32,54,57,89,94,125,130,132,134,139,153,163,165,167,169,170,219,236,245,256,269,277,300,302,339,347,363,364,369,374,391,412,425,434,435,452,461,466,475,492,506,508,524,555,562,565,569,600,626,635,638,657,662,677,680,692,719,727,763,766,785,790,791,806,810,840,872,900,905,915,919,936,952,954,968,974,995,1006 -draft_59657_00209 24,32,54,57,73,89,125,130,132,134,139,153,163,165,167,169,170,236,245,256,269,277,300,302,311,326,327,330,339,346,347,364,369,374,391,412,434,435,452,461,466,475,492,506,508,524,555,562,565,569,600,626,638,657,660,662,680,686,692,719,763,766,785,787,791,806,810,900,905,915,919,936,952,954,968,974,988 -draft_59657_00210 20,24,32,54,57,89,130,134,139,153,163,165,167,169,193,236,245,256,263,269,277,300,302,311,326,327,330,346,347,364,369,374,376,391,412,434,435,452,461,466,474,475,492,494,506,508,516,524,536,545,555,558,565,569,600,611,626,638,641,657,662,680,692,719,727,762,763,766,773,785,787,791,806,810,900,905,915,919,936,948,952,954,960,968,974 -draft_59657_00211 15,20,21,26,58,60,89,94,95,153,207,216,222,231,237,244,261,285,288,330,332,343,382,388,401,453,470,480,492,494,497,499,508,530,586,605,609,618,626,633,655,670,677,688,690,691,726,727,746,752,758,762,772,795,802,806,818,836,933,936,948,961,964,983 -draft_59657_00212 32,54,57,79,89,130,134,139,150,153,163,165,167,169,236,245,256,269,277,300,302,347,364,369,374,391,412,434,452,461,475,492,506,508,524,555,566,569,588,600,626,638,657,662,672,680,692,719,763,766,785,791,806,810,900,919,936,952,954,968,974 -draft_59657_00213 20,62,94,153,434,480,508,530,626,727,752,778,826,948,968,976,994 -draft_59657_00214 20,57,153,161,170,203,207,266,292,326,347,390,507,508,588,626,665,692,704,727,757,763,821,872,898,901,914,923,936,954 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_isomeric_success.tsv deleted file mode 100644 index 1299a74e7..000000000 --- a/processed_data/draft_59657/draft_59657_fingerprints_ecfp6_isomeric_success.tsv +++ /dev/null @@ -1,150 +0,0 @@ -id bits.on -draft_59657_00004 15,35,57,89,109,127,128,134,139,153,173,245,266,283,314,346,347,405,413,442,452,460,461,465,481,508,523,524,555,560,588,596,615,626,657,687,692,716,743,763,765,814,816,824,833,887,894,924,928,932,936,952,954,964,968,974,980 -draft_59657_00007 20,57,113,138,190,207,298,347,387,438,508,571,626,656,692,718,727,769,802,877,948,954,1011 -draft_59657_00008 5,15,20,26,35,39,42,49,60,64,76,85,87,89,94,107,118,120,152,153,170,180,207,222,228,231,252,275,285,290,316,326,351,356,368,370,391,401,408,420,424,437,497,499,508,515,541,552,594,602,609,626,664,677,690,726,727,753,755,758,759,772,778,802,818,860,878,890,920,936,948,949,964,976,999,1009 -draft_59657_00009 20,87,94,153,207,254,419,432,500,508,626,654,719,727,731,748,802,948,994 -draft_59657_00010 20,57,94,107,153,207,266,292,347,368,390,398,436,500,508,588,626,692,694,727,757,763,872,915,954 -draft_59657_00012 11,20,57,94,100,107,153,207,266,274,289,292,347,390,508,588,599,603,620,626,692,701,727,757,758,763,954,978 -draft_59657_00013 12,15,20,47,56,64,89,94,97,107,111,134,153,169,202,203,207,223,226,231,245,249,261,264,278,289,297,325,337,362,367,374,391,405,450,474,480,481,496,506,508,516,524,528,530,550,559,582,586,588,598,615,626,635,643,654,655,662,727,736,739,752,767,776,778,789,803,810,821,843,860,874,887,889,890,893,896,897,910,942,945,950,968,1005 -draft_59657_00014 11,20,37,55,57,65,87,94,107,153,207,266,274,292,347,390,508,533,538,588,626,646,692,701,727,757,758,763,941,954,978,1015 -draft_59657_00015 15,64,74,124,134,141,163,207,226,239,245,264,279,299,337,390,405,435,481,506,508,514,541,582,605,615,616,626,631,649,651,662,774,778,802,860,884,887,889,910,948,1000,1015,1018,1020 -draft_59657_00017 19,20,24,34,56,57,65,80,86,89,108,134,139,144,153,155,159,167,172,173,204,207,212,239,257,269,270,275,285,287,298,300,313,317,319,335,347,349,358,360,363,364,366,369,384,387,390,401,405,415,422,423,427,436,442,461,466,467,475,481,486,492,499,502,508,511,516,524,525,530,535,548,554,555,558,566,580,588,599,603,625,626,629,642,653,660,678,688,690,692,719,727,728,749,751,755,761,762,763,783,831,860,887,888,889,891,900,912,914,915,917,925,929,936,948,954,960,963,968,974,975,977,980,990 -draft_59657_00018 19,20,24,34,56,57,65,80,86,89,134,139,144,153,155,159,167,172,173,204,207,212,269,270,275,287,298,300,313,319,332,335,347,349,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,481,486,492,499,502,508,516,524,525,530,535,548,554,555,558,566,569,580,588,599,603,625,626,629,653,660,678,688,690,692,719,727,728,749,751,755,761,762,763,783,831,839,860,887,888,889,891,900,912,914,915,917,925,929,936,943,947,948,954,960,963,968,974,975,977,980,990 -draft_59657_00021 19,34,56,57,65,89,134,139,153,155,159,170,172,173,177,197,207,212,257,269,278,292,300,319,347,351,364,387,390,401,405,422,436,442,461,475,476,481,486,492,508,524,525,532,538,555,558,560,566,580,603,622,623,625,626,629,653,655,678,684,690,692,701,719,728,755,758,763,783,820,850,860,874,887,900,935,936,954,960,968,974,975,980,990,997 -draft_59657_00022 19,56,57,65,79,89,121,134,139,153,155,159,172,173,177,197,212,257,269,300,319,347,351,364,387,401,405,422,436,442,461,481,486,492,508,524,525,555,558,566,580,588,625,626,629,653,678,690,692,719,728,755,763,783,860,874,887,935,936,954,960,968,974,975,980,990,997 -draft_59657_00023 15,16,20,25,26,50,62,92,94,109,134,136,141,148,163,171,211,220,222,237,304,353,451,469,484,486,499,502,508,514,526,531,539,551,576,598,603,626,645,652,727,750,762,772,801,803,850,904,948,951,1022 -draft_59657_00026 19,56,57,65,76,89,109,134,139,153,155,159,172,173,177,197,212,266,319,347,351,387,401,405,422,436,442,461,481,486,508,524,525,555,558,566,580,588,625,626,629,653,678,690,692,719,728,743,755,763,783,874,887,935,936,954,960,968,974,975,980,990,997 -draft_59657_00027 20,50,51,62,64,94,101,137,153,154,172,186,283,295,312,321,391,396,441,480,481,508,530,588,626,727,741,752,778,826,850,864,897,948,976,994 -draft_59657_00028 89,134,153,207,210,245,252,326,388,390,426,461,464,475,508,534,551,576,626,640,656,676,789,803,873,948,981,1008 -draft_59657_00029 19,56,57,65,79,89,134,139,150,153,155,159,172,173,177,197,212,257,269,300,319,347,351,364,387,401,405,422,436,442,461,475,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,653,672,678,690,692,719,728,755,763,783,791,860,874,887,900,935,936,954,960,968,974,975,980,990,997 -draft_59657_00031 20,28,44,58,65,90,94,108,120,125,126,129,134,153,154,191,207,220,223,245,248,251,266,278,306,332,355,356,367,418,446,457,480,494,506,508,530,554,567,579,582,592,626,662,689,697,727,752,756,783,786,802,807,840,841,850,886,917,923,942,946,948,971,972,1010 -draft_59657_00032 20,28,39,58,65,66,73,77,82,126,129,134,138,153,154,180,191,207,220,223,236,245,248,266,293,299,332,356,357,367,387,391,405,418,423,474,490,494,495,506,508,525,530,541,567,575,579,582,592,614,615,620,627,649,662,663,671,687,689,727,756,772,783,786,840,841,850,853,885,911,918,941,942,946,947,948,949,963,997 -draft_59657_00036 57,79,89,121,134,139,153,159,173,177,197,212,245,257,269,274,300,347,351,364,387,401,405,442,452,460,461,465,481,492,508,523,524,525,555,560,566,588,596,615,626,631,657,681,692,716,719,763,765,807,833,860,874,887,928,936,952,954,968,974,980,997 -draft_59657_00037 8,15,20,26,39,47,60,64,71,76,85,87,89,94,120,146,153,163,170,182,207,215,216,222,223,228,231,245,249,260,261,285,300,347,381,391,398,424,461,478,480,491,493,499,500,503,508,530,539,558,562,580,585,586,588,590,594,606,609,614,626,635,664,677,697,710,719,726,727,741,752,758,759,767,772,801,802,860,872,909,915,928,936,948,964,967,972,974,976 -draft_59657_00038 15,20,26,39,60,71,76,85,86,87,89,94,120,146,153,163,170,182,197,204,207,215,222,223,228,231,236,261,285,347,381,391,398,424,479,480,491,499,503,508,530,580,589,594,606,609,614,626,664,689,697,710,726,727,741,752,758,759,772,801,802,820,860,909,910,915,923,936,948,964,967,972,976 -draft_59657_00039 5,15,20,26,49,60,76,85,86,87,89,94,108,118,146,153,163,166,182,197,204,207,222,228,231,236,261,281,285,326,347,351,352,381,402,408,424,480,482,499,508,530,566,589,606,609,626,657,689,710,713,727,741,752,753,759,772,777,802,820,851,860,879,910,923,936,948,964,969,976,987,998,999,1003,1009,1022 -draft_59657_00040 15,20,26,39,60,71,76,85,87,89,94,120,153,163,170,182,207,215,222,223,231,252,261,285,290,316,370,391,398,401,424,437,480,491,499,503,508,530,580,594,602,609,614,626,664,690,697,710,726,727,752,758,759,772,801,802,818,860,909,915,936,948,964,967,972,976 -draft_59657_00041 5,15,20,26,49,60,76,85,87,89,94,108,118,153,163,182,207,222,228,231,252,261,281,285,290,316,326,340,351,352,401,402,408,424,437,480,482,499,508,530,566,609,626,657,690,710,713,727,752,753,759,772,777,802,818,851,860,879,936,948,964,969,976,987,999,1003,1009,1015,1022 -draft_59657_00042 5,15,20,26,35,39,49,60,64,76,85,87,89,94,118,120,152,153,163,170,180,182,207,222,228,231,252,261,281,285,290,316,326,351,368,370,391,401,408,420,424,437,480,499,508,530,552,594,602,609,626,664,690,710,726,727,752,753,758,759,772,802,818,860,936,948,949,964,976,999,1009 -draft_59657_00043 5,15,20,26,35,39,49,60,64,76,85,86,87,89,94,118,120,146,152,153,163,170,180,182,197,204,207,222,228,231,236,261,281,285,326,347,351,368,381,391,408,420,424,479,480,499,508,530,552,589,594,606,609,626,664,689,710,726,727,741,752,753,758,759,772,802,820,860,910,923,936,948,949,964,976,999,1009 -draft_59657_00045 57,76,89,109,134,139,153,159,173,177,197,212,245,266,274,347,351,387,401,405,442,452,460,461,465,481,508,523,524,555,560,588,596,615,626,631,657,681,692,716,719,743,763,765,807,833,874,887,928,936,952,954,968,974,980,997 -draft_59657_00046 19,20,24,56,57,65,80,86,89,113,134,139,144,153,155,159,167,172,173,186,204,207,212,269,270,275,287,298,300,313,319,347,353,360,364,366,369,387,390,401,405,415,422,423,436,442,461,467,475,481,486,492,499,502,508,516,524,525,530,535,548,554,555,558,566,574,580,588,599,603,607,625,626,629,653,660,664,678,688,690,692,719,727,728,749,751,755,761,763,783,831,860,887,888,891,900,912,914,917,925,929,936,948,954,960,963,968,974,975,977,980,990 -draft_59657_00048 57,89,114,123,134,138,139,153,159,173,177,197,212,233,245,267,269,274,288,347,351,387,401,405,442,452,459,460,461,465,478,481,508,523,524,555,560,596,615,626,631,645,654,657,681,710,716,719,763,765,807,833,846,849,872,874,877,887,920,928,936,952,954,968,974,980,997 -draft_59657_00049 14,15,41,50,63,67,79,89,132,134,137,139,145,146,159,163,166,212,234,274,288,304,316,319,352,369,401,405,422,424,461,463,491,508,524,525,539,547,613,622,626,631,666,675,691,711,718,719,731,746,747,783,804,814,815,816,818,924,936,960,968,974,985,1013,1015 -draft_59657_00050 15,19,56,65,89,134,139,146,152,155,168,172,212,251,252,267,269,288,318,319,369,401,405,422,427,436,461,481,486,508,524,525,539,540,547,557,558,566,580,625,626,629,653,678,690,691,711,719,728,741,747,754,755,769,783,816,817,887,936,960,968,974,975,979,990,1009 -draft_59657_00051 20,56,80,94,105,107,112,118,128,129,141,153,207,209,217,231,242,257,270,279,348,365,366,429,480,481,507,508,516,530,552,567,575,583,626,635,662,674,692,727,739,757,776,789,790,812,824,829,871,915,917,927,947,1005 -draft_59657_00052 15,19,56,57,65,89,109,127,128,134,139,153,172,173,266,283,314,319,347,405,413,422,436,442,461,480,481,486,508,524,525,555,558,566,580,588,625,626,629,678,687,690,692,717,728,743,755,763,781,783,794,814,816,824,887,932,936,954,960,964,968,974,975,980,1021 -draft_59657_00053 15,19,56,57,65,79,89,127,128,134,139,150,153,172,173,269,283,300,314,319,347,364,405,413,422,436,442,461,475,480,481,486,492,508,524,525,555,558,566,580,588,600,625,626,629,672,678,687,690,692,717,728,755,763,781,783,791,794,814,824,860,887,900,932,936,954,960,964,968,974,975,980,1021 -draft_59657_00054 15,35,57,79,89,127,128,134,139,150,153,173,245,269,283,300,314,346,347,364,405,413,442,452,460,461,465,475,481,492,508,523,524,555,560,566,588,596,600,615,626,657,672,687,692,716,763,765,791,814,824,833,860,887,894,900,924,928,932,936,952,954,964,968,974,980 -draft_59657_00055 5,7,15,20,26,37,47,49,60,76,85,87,89,94,108,118,146,153,163,182,195,204,207,216,222,228,231,247,249,260,261,281,285,300,326,337,347,351,352,381,402,408,424,461,478,480,482,493,499,508,530,562,566,586,590,606,609,626,657,677,710,713,719,727,741,752,753,759,772,777,779,799,802,851,860,865,879,928,936,948,950,964,969,973,974,976,987,998,999,1003,1009,1022 -draft_59657_00056 57,153,154,207,230,266,274,278,288,292,347,378,390,508,588,623,626,684,692,701,757,758,763,820,850,954 -draft_59657_00057 11,15,20,65,94,107,153,207,323,326,390,508,533,538,562,576,626,646,701,727,839,941,978,1015 -draft_59657_00058 57,103,153,155,207,266,278,292,347,390,487,508,588,591,626,684,692,744,757,761,763,850,896,954 -draft_59657_00059 15,50,57,64,67,70,89,109,120,127,128,129,131,132,134,139,153,163,168,173,245,266,283,309,314,319,337,347,405,413,422,442,461,481,486,506,508,524,555,582,588,615,626,631,662,669,687,692,743,763,783,791,792,814,816,824,853,860,868,887,889,932,936,954,964,968,974,980 -draft_59657_00060 15,50,57,64,67,70,79,89,120,127,128,129,131,132,134,139,150,153,163,168,173,245,269,283,300,309,314,319,337,347,364,405,413,422,442,461,475,481,486,492,506,508,524,555,566,582,588,600,615,626,631,662,669,672,687,692,763,783,791,792,814,824,853,860,868,887,889,900,932,936,954,964,968,974,980 -draft_59657_00064 20,55,57,83,138,153,207,244,278,291,292,325,326,347,390,393,441,507,508,533,538,552,588,620,626,662,665,701,727,758,763,872,877,898,954,1011 -draft_59657_00065 15,57,79,89,127,128,134,139,150,153,167,169,173,236,245,269,277,283,300,314,347,364,413,434,440,442,452,461,475,492,506,508,524,555,566,569,588,600,620,626,657,662,672,687,692,763,764,766,791,806,814,824,860,900,932,936,952,954,964,968,974,980 -draft_59657_00066 20,57,64,79,120,121,153,167,173,234,269,280,346,347,361,364,419,430,492,507,508,523,530,537,566,588,625,626,652,663,692,698,756,757,762,763,801,847,850,896,948,954,960,1014 -draft_59657_00067 10,11,14,20,26,38,56,64,88,93,94,97,107,134,136,141,152,153,159,202,203,207,231,245,261,274,289,297,306,310,321,357,367,374,393,405,410,426,475,480,481,506,508,511,516,518,530,550,580,582,588,593,606,613,615,625,626,635,655,662,676,727,739,752,789,810,821,860,866,879,887,889,893,896,897,943,968,1005,1017 -draft_59657_00068 15,16,20,40,50,51,57,114,153,182,185,207,225,266,278,311,323,326,347,390,446,482,507,508,538,576,588,620,626,692,701,727,763,954 -draft_59657_00069 20,37,57,75,114,153,207,236,266,274,278,291,292,325,326,347,383,390,507,508,538,588,620,626,665,692,701,727,757,758,763,898,954 -draft_59657_00070 20,94,177,265,469,508,511,551,626,727,850 -draft_59657_00071 15,24,57,60,67,85,87,89,153,206,229,282,300,311,326,347,410,442,461,508,527,562,588,599,626,692,719,743,894,936,954,974 -draft_59657_00074 57,64,67,79,89,120,121,129,132,134,139,145,153,159,163,168,173,177,197,209,212,245,257,269,300,304,309,319,337,347,351,364,387,401,405,422,442,461,481,486,492,506,508,524,525,555,566,582,588,615,626,631,662,669,692,719,722,763,783,792,860,868,874,887,889,936,954,968,974,980,997,1004 -draft_59657_00076 20,57,64,79,120,121,153,167,269,280,346,347,361,364,419,430,492,507,508,523,530,537,566,588,626,652,663,692,698,756,757,762,763,801,847,850,896,948,954,960,1014 -draft_59657_00077 15,24,57,60,67,85,87,89,153,206,311,326,347,351,402,410,442,461,508,523,527,562,588,599,626,689,692,719,743,894,936,954,974 -draft_59657_00078 37,55,57,153,170,207,266,274,278,292,347,359,390,508,533,538,588,623,626,684,692,701,757,758,763,820,850,913,954,1010,1016 -draft_59657_00079 20,56,94,105,107,128,129,141,153,186,207,217,231,257,270,357,365,366,387,480,481,508,516,530,583,626,674,692,706,727,739,757,776,789,812,829,834,871,917,927,947,952,1006 -draft_59657_00082 4,15,20,26,39,60,71,76,85,86,87,89,94,120,128,146,153,159,163,170,197,204,207,215,222,223,228,231,236,270,278,285,347,366,381,391,398,424,439,479,480,491,499,501,503,508,516,524,530,580,584,589,594,606,609,614,626,664,689,697,726,727,741,758,759,772,801,802,820,860,871,909,910,915,923,927,936,948,964,967,972,976 -draft_59657_00083 4,15,20,26,39,60,71,76,85,87,89,94,120,128,153,159,163,170,207,215,222,223,231,252,270,278,285,290,316,366,370,391,398,401,424,437,439,480,491,499,501,503,508,516,524,530,580,584,594,602,609,614,626,664,690,697,726,727,758,759,772,801,802,818,860,871,909,915,927,936,948,964,967,972,976 -draft_59657_00084 4,5,15,20,26,49,60,76,85,87,89,94,108,118,128,153,159,163,207,222,228,231,252,270,278,281,285,290,316,326,340,351,352,366,401,402,408,424,437,439,480,482,499,501,508,516,524,530,566,584,609,626,657,690,713,727,753,759,772,777,802,818,851,860,871,879,927,936,948,964,969,976,987,999,1003,1009,1015,1022 -draft_59657_00085 4,5,15,20,26,35,39,49,60,64,76,85,87,89,94,118,120,128,152,153,159,163,170,180,207,222,228,231,252,270,278,281,285,290,316,326,351,366,368,370,391,401,408,420,424,437,439,480,499,501,508,516,524,530,552,584,594,602,609,626,664,690,726,727,753,758,759,772,802,818,860,871,927,936,948,949,964,976,999,1009 -draft_59657_00087 4,15,20,26,49,60,72,76,85,87,89,94,108,128,153,159,163,205,207,215,222,223,231,252,270,278,285,290,316,340,366,401,424,437,439,480,499,501,503,508,516,524,530,566,584,594,609,613,626,632,690,697,705,727,759,772,801,802,818,851,852,860,871,879,887,909,927,936,948,964,969,976,987,1015,1022 -draft_59657_00088 4,15,20,26,49,60,72,76,85,86,87,89,94,108,128,146,153,159,163,166,197,204,205,207,215,222,223,231,236,270,278,285,347,366,381,424,439,480,499,501,503,508,516,524,530,566,584,589,594,606,609,613,626,632,689,697,705,727,741,759,772,801,802,820,851,852,860,871,879,887,909,910,923,927,948,964,969,976,987,998,1022 -draft_59657_00089 4,5,15,20,26,60,71,76,85,87,89,94,128,153,159,163,207,215,222,223,231,252,270,278,285,290,316,366,398,401,413,424,426,437,439,459,480,491,497,499,501,503,508,516,524,530,551,580,584,594,602,609,614,626,668,690,697,726,727,738,758,759,772,801,802,818,837,850,860,871,909,927,936,948,964,976 -draft_59657_00090 57,64,67,76,89,109,120,129,132,134,139,145,153,159,163,168,173,177,197,209,212,245,266,304,309,319,337,347,351,387,401,405,422,442,461,481,486,506,508,524,555,582,588,615,626,631,662,669,692,719,722,743,763,783,792,860,868,874,887,889,936,954,968,974,980,997,1004 -draft_59657_00091 57,64,67,79,89,120,129,132,134,139,145,150,153,159,163,168,173,177,197,209,212,245,257,269,300,304,309,319,337,347,351,364,387,401,405,422,442,461,475,481,486,492,506,508,524,555,566,582,588,600,615,626,631,662,669,672,692,719,722,763,783,791,792,860,868,874,887,889,900,936,954,968,974,980,997,1004 -draft_59657_00093 15,24,57,60,67,76,87,89,109,153,173,177,206,266,279,288,347,351,410,442,461,508,523,527,555,562,588,599,626,692,719,743,763,894,934,936,954,974 -draft_59657_00094 26,57,68,89,94,111,138,153,173,230,232,347,414,441,442,449,461,477,508,510,555,557,619,623,626,646,719,755,762,763,829,855,872,877,878,879,895,936,954,959,985 -draft_59657_00096 22,85,89,153,187,266,268,311,326,351,442,461,562,626,647,658,689,719,743,757,864,936,974,986 -draft_59657_00097 22,85,89,153,187,197,212,218,268,311,326,351,442,461,562,612,626,647,689,719,743,757,936,974 -draft_59657_00098 22,85,89,153,187,229,268,300,311,326,442,461,562,626,647,651,658,719,743,786,864,936,974,986 -draft_59657_00099 15,26,31,39,89,126,139,153,212,263,280,301,326,390,414,461,475,549,557,626,711,719,797,806,809,855,877,936 -draft_59657_00101 7,24,49,57,89,126,167,206,212,347,467,508,562,588,599,626,691,692,719,777,936,954,962 -draft_59657_00102 20,21,22,56,77,88,94,107,117,134,153,195,207,234,366,387,395,403,405,436,468,479,481,508,516,530,611,626,637,655,662,727,734,739,757,778,787,806,829,866,913,937,950,968,989 -draft_59657_00103 19,20,24,31,34,56,57,65,80,86,89,94,100,134,139,144,153,155,159,167,171,172,173,204,207,212,258,269,270,275,287,298,300,313,317,319,335,347,349,360,363,364,366,369,373,384,387,390,401,405,415,422,423,436,442,461,467,475,480,481,486,492,499,502,504,508,516,524,525,530,535,548,554,555,558,566,580,588,599,603,613,625,626,629,642,653,660,678,688,690,692,714,719,727,728,749,751,755,761,763,767,783,814,831,837,860,887,888,889,891,900,912,913,914,915,917,925,929,936,948,954,960,963,968,974,975,977,980,990 -draft_59657_00104 11,15,20,26,49,60,76,85,87,89,94,153,163,171,182,199,205,207,215,222,223,224,231,235,261,268,285,290,316,341,413,427,455,480,499,503,508,530,566,594,613,626,640,690,697,710,722,723,727,752,759,772,801,802,818,823,860,887,909,936,943,948,964,976,1012,1023 -draft_59657_00106 7,24,49,57,89,165,167,212,221,285,323,347,366,445,467,469,470,508,517,588,599,626,692,719,851,936,954 -draft_59657_00107 24,49,57,89,138,347,445,467,508,528,562,626,678,719,744,833,855,872,877,936,950,954,962,994 -draft_59657_00108 24,49,57,89,167,212,347,382,445,467,508,528,562,588,599,626,692,719,855,936,950,954,962 -draft_59657_00109 7,24,49,57,89,167,206,212,347,445,467,508,562,588,599,626,691,692,719,855,874,936,950,954,962 -draft_59657_00117 20,94,107,141,207,481,508,551,626,727,802,948,964 -draft_59657_00118 20,93,94,107,141,153,202,207,217,231,259,261,341,463,481,508,545,626,642,659,698,704,727,756,771,776,778,789,833,915 -draft_59657_00119 20,94,107,116,141,153,207,340,341,353,440,481,508,511,626,727,776,779,789 -draft_59657_00120 4,20,94,107,116,134,141,153,207,480,481,508,511,626,727,743,776,789 -draft_59657_00122 20,94,107,141,153,186,207,387,481,508,533,626,727,776,789,1000,1006 -draft_59657_00123 20,94,105,107,141,153,207,217,231,261,327,480,481,508,530,583,626,684,727,752,776,789 -draft_59657_00124 20,94,105,107,113,141,153,207,210,217,231,246,341,440,481,508,530,583,626,727,776,789,940 -draft_59657_00125 19,20,65,88,94,107,117,127,134,141,153,195,207,387,395,405,479,481,508,562,626,662,727,776,787,789,866,968,989,1022 -draft_59657_00126 20,50,62,64,101,137,153,154,186,247,283,295,312,341,361,396,440,481,497,508,530,556,569,588,599,659,662,727,741,778,826,850,864,897,918,940,948,994 -draft_59657_00127 20,50,62,64,94,101,137,153,154,186,283,295,312,361,391,396,480,481,497,508,530,556,588,599,626,662,727,741,752,778,803,826,850,864,897,918,948,976,994 -draft_59657_00128 20,84,94,107,141,145,153,207,228,242,254,294,365,481,508,598,626,727,802,948,994 -draft_59657_00129 15,20,26,49,60,72,76,85,87,89,94,108,153,163,182,205,207,215,222,223,231,252,261,285,290,316,340,401,424,437,480,499,503,508,530,566,594,609,613,626,632,690,697,705,710,727,752,759,772,801,802,818,851,852,860,879,887,909,936,948,964,969,976,987,1015,1022 -draft_59657_00130 7,15,20,26,37,47,49,60,72,76,85,87,89,94,108,146,153,163,182,195,204,205,207,215,216,222,223,231,247,260,261,285,300,337,347,381,424,461,480,490,493,499,503,508,530,562,566,590,594,606,609,613,626,632,677,697,705,706,710,719,727,741,752,759,764,772,779,799,801,802,851,852,860,865,868,879,887,909,936,948,964,969,973,974,976,987,998,1012,1022 -draft_59657_00131 15,20,26,49,60,72,76,85,86,87,89,94,108,146,153,163,166,182,197,204,205,207,215,222,223,231,236,261,285,347,381,424,480,499,503,508,530,566,589,594,606,609,613,626,632,689,697,705,710,727,741,752,759,772,801,802,820,851,852,860,879,887,909,910,923,948,964,969,976,987,998,1022 -draft_59657_00132 20,94,107,124,207,390,508,588,626,727,802,948 -draft_59657_00133 20,39,49,94,107,141,153,171,207,266,481,508,527,545,626,727,776,789,802,948 -draft_59657_00134 20,77,94,107,141,153,207,217,225,231,409,424,436,458,481,508,545,626,727,771,776,778,789,913,929 -draft_59657_00135 20,94,107,134,153,207,277,313,390,398,480,508,511,626,694,727,943 -draft_59657_00136 20,94,107,141,153,188,206,207,217,231,310,363,423,481,508,581,626,727,776,789,881,915,948,992,1015 -draft_59657_00137 19,20,62,94,96,107,134,141,145,153,207,230,270,421,449,481,482,487,508,528,550,558,588,626,727,747,776,789,968,989 -draft_59657_00138 15,20,32,79,89,94,199,233,237,411,438,508,626,662,677,727,772,924 -draft_59657_00139 20,94,107,141,153,207,326,455,481,508,576,626,727,776,789,963 -draft_59657_00140 20,94,107,141,207,228,365,390,481,500,508,626,715,727,802,948,952 -draft_59657_00141 19,20,58,64,94,96,107,134,141,153,207,214,269,272,372,383,389,407,479,481,487,503,508,550,603,615,626,654,662,714,727,762,776,778,786,789,797,812,893,896,968,989 -draft_59657_00142 19,20,40,94,107,134,141,153,207,270,281,481,482,508,528,550,558,620,626,640,676,727,733,747,776,789,819,947,968,970,989 -draft_59657_00143 20,94,107,141,207,228,241,365,481,508,626,727,802,828,948,963 -draft_59657_00145 19,20,24,34,56,57,65,80,86,89,94,108,126,134,139,144,153,155,159,167,172,173,204,207,212,257,269,270,275,287,298,300,306,313,317,319,335,347,349,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,480,481,486,492,499,502,508,511,516,524,525,530,535,548,554,555,558,566,580,588,599,603,625,626,629,642,653,660,678,688,690,692,719,727,728,749,750,751,755,761,763,783,831,860,887,888,889,891,900,910,912,914,915,917,925,929,936,948,954,960,963,968,974,975,977,980,990 -draft_59657_00146 24,28,57,85,87,89,138,153,231,311,326,347,351,383,386,402,410,438,442,461,508,526,527,562,626,689,719,743,744,872,877,936,954,974 -draft_59657_00147 37,51,55,57,153,207,266,274,278,292,329,347,390,508,533,538,588,594,626,650,684,692,701,757,758,763,817,819,850,892,954 -draft_59657_00148 14,20,94,107,141,153,199,207,217,231,247,262,451,461,481,494,508,546,626,727,776,789,895,912,948 -draft_59657_00149 20,94,211,406,469,486,508,626,627,692,719,727,755,762,850,904,948 -draft_59657_00150 19,20,24,34,55,56,57,65,80,86,89,94,107,115,134,139,144,153,155,159,167,172,173,204,207,212,269,270,275,287,298,300,313,319,327,335,347,349,357,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,481,486,492,499,502,508,516,524,525,530,535,548,554,555,558,566,580,588,599,603,625,626,629,653,660,678,688,690,692,719,727,728,749,751,755,761,763,783,802,831,860,887,888,889,891,900,912,914,915,917,922,925,929,936,948,954,960,963,968,974,975,977,980,990 -draft_59657_00152 17,20,49,57,94,96,100,144,153,266,298,327,347,373,411,430,452,480,504,508,512,588,626,692,727,763,767,948,954,977,981,999 -draft_59657_00159 20,56,94,107,134,153,207,263,480,508,511,516,564,626,647,655,672,727,739,762,797,857,948,960,981 -draft_59657_00160 19,20,44,56,57,65,71,72,75,89,123,134,138,139,153,155,159,172,173,177,197,210,212,233,235,257,267,269,276,297,300,319,341,347,351,359,364,387,401,405,406,422,432,436,442,443,445,459,461,481,486,487,492,508,524,525,528,550,555,558,566,580,612,625,626,627,629,653,669,678,690,692,710,719,721,727,728,745,755,763,783,795,810,823,843,846,860,871,874,877,881,887,897,898,899,918,935,936,954,960,965,968,974,975,980,990,997,1005 -draft_59657_00161 15,19,20,34,56,57,65,89,104,134,139,153,155,159,172,173,177,194,197,212,240,257,269,300,319,340,341,347,351,364,382,387,401,405,422,432,436,442,461,465,475,479,481,486,492,508,509,524,525,555,558,566,580,603,625,626,629,633,653,655,657,678,680,687,690,692,707,719,723,727,728,733,755,757,763,764,783,793,838,842,847,860,874,887,900,935,936,954,960,968,974,975,980,990,997 -draft_59657_00162 19,20,24,44,56,57,65,71,72,75,89,123,126,134,138,139,153,167,168,172,173,177,210,212,233,235,257,267,269,276,297,300,316,319,341,347,351,359,364,387,405,406,422,432,436,442,443,445,459,460,461,467,481,486,487,492,508,524,525,528,550,555,558,566,569,580,588,599,612,625,626,627,629,653,669,678,690,692,706,710,719,721,727,728,745,755,763,783,795,808,810,823,843,846,860,861,871,877,881,887,897,898,899,918,936,954,960,965,966,968,974,975,990,1005 -draft_59657_00163 15,19,20,24,34,56,57,65,89,104,126,134,139,153,159,167,168,172,173,177,194,212,240,257,269,300,316,319,340,341,347,351,359,364,382,387,405,422,432,436,442,460,461,465,467,475,479,481,486,492,508,509,524,525,555,558,566,569,580,588,599,603,625,626,629,633,653,655,657,678,680,687,690,692,706,707,719,723,727,728,733,755,757,763,764,783,793,808,838,842,847,860,861,887,900,936,954,960,966,968,974,975,980,990,997 -draft_59657_00165 19,20,44,56,57,65,71,72,75,89,94,134,139,153,155,159,169,172,173,177,197,212,235,257,269,276,297,300,319,347,351,359,364,387,401,405,406,422,436,442,443,456,461,475,481,486,487,492,508,524,525,528,550,555,558,566,580,603,612,614,625,626,627,629,647,653,678,690,692,719,721,727,728,745,755,763,783,795,810,843,860,874,887,897,898,900,918,935,936,954,960,967,968,974,975,980,990,997,1005 -draft_59657_00167 19,20,24,34,50,56,57,62,64,65,80,86,89,106,134,139,144,153,154,155,159,167,172,173,204,207,212,269,270,275,283,287,298,300,312,313,317,319,335,347,349,360,361,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,481,483,486,492,497,499,502,508,516,524,525,530,535,548,554,555,556,558,562,566,580,588,599,603,625,626,629,642,653,660,662,678,688,690,692,719,727,728,749,751,755,760,761,763,778,781,783,826,831,850,860,864,877,887,888,889,891,900,912,914,915,917,918,925,929,936,948,954,960,963,968,974,975,977,980,990,994,1004 -draft_59657_00171 19,20,24,34,56,57,62,65,80,86,89,106,134,139,144,153,155,159,167,172,173,204,207,212,269,270,275,283,287,298,300,313,317,319,335,347,349,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,481,483,486,492,497,499,502,508,516,524,525,530,535,548,554,555,556,558,562,566,580,588,599,603,625,626,629,642,653,660,662,678,688,690,692,719,727,728,749,751,755,760,761,763,778,781,783,826,831,860,877,887,888,889,891,900,912,914,915,917,918,925,929,936,948,954,960,963,968,974,975,977,980,990,994,1004 -draft_59657_00172 20,80,113,118,144,153,159,186,207,270,298,313,326,353,360,366,387,390,423,467,482,502,508,516,530,535,554,574,607,626,664,669,681,688,727,751,763,831,888,917,929,948,977 -draft_59657_00173 20,80,110,118,144,153,159,207,270,298,313,326,360,363,366,384,390,407,423,467,482,492,502,508,516,530,535,552,554,626,664,669,681,688,727,748,751,763,831,888,889,915,917,929,948,977 -draft_59657_00174 20,94,118,144,145,153,207,270,313,326,360,390,423,467,480,482,502,508,516,530,535,541,554,626,669,681,688,727,752,763,857,888,917,948,977 -draft_59657_00175 19,20,24,34,56,57,62,65,80,89,106,123,134,138,139,144,153,155,159,172,173,196,204,207,212,221,233,257,267,269,270,275,283,287,298,313,317,319,335,336,347,349,360,363,366,369,384,387,390,401,405,415,422,423,436,442,459,461,467,481,483,486,497,499,502,508,516,524,525,530,535,548,554,555,556,558,562,566,580,605,625,626,629,642,653,662,678,688,690,719,727,728,734,744,749,751,755,760,761,763,778,781,783,826,831,833,846,849,851,872,877,887,888,889,891,915,917,918,925,929,936,948,954,960,968,974,975,977,990,994,1004 -draft_59657_00176 34,37,57,153,170,207,266,274,278,292,347,390,476,508,532,538,588,623,626,684,692,701,757,758,763,820,850,954 -draft_59657_00177 20,57,94,144,153,154,223,259,280,341,355,421,480,481,508,553,596,603,626,670,692,697,704,727,780,783,880,915,916,948,954 -draft_59657_00179 20,57,77,94,107,141,153,207,266,292,347,396,438,481,508,588,626,692,715,727,757,763,776,789,861,954 -draft_59657_00180 19,20,24,34,56,57,65,80,86,89,124,134,139,144,153,155,159,167,172,173,204,207,212,269,270,275,287,294,298,300,313,317,319,335,347,349,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,481,486,492,499,502,508,516,524,525,530,535,548,554,555,558,566,580,588,599,603,625,626,629,642,653,660,672,678,688,690,692,719,727,728,749,751,755,761,763,783,831,835,856,860,887,888,889,891,900,912,914,915,917,925,929,936,948,954,960,963,968,974,975,977,980,990,994 -draft_59657_00181 15,20,80,89,94,134,199,201,245,264,411,429,508,554,626,662,677,727,772,842,954,1022 -draft_59657_00183 20,67,94,107,134,141,148,151,153,165,192,207,217,225,231,251,278,319,326,349,350,409,420,481,508,524,545,552,558,626,632,658,727,740,748,771,776,778,789,806,821,850,858,903,944,955,968 -draft_59657_00185 20,57,88,125,153,207,266,274,292,326,347,356,390,507,508,588,603,620,626,665,692,701,727,757,758,763,873,898,954,973,978 -draft_59657_00186 15,20,83,153,207,278,291,323,325,326,390,393,507,508,533,538,562,576,620,626,662,665,701,727,786,898 -draft_59657_00187 15,153,207,268,300,323,326,390,533,538,562,576,580,626,638,701,775,918,944 -draft_59657_00189 19,20,24,34,56,57,62,65,80,86,89,106,134,139,144,153,155,159,167,172,173,204,207,212,269,270,275,283,287,298,300,313,317,319,335,347,349,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,481,483,486,492,497,499,502,508,516,524,525,530,535,548,554,555,556,558,562,566,580,588,599,603,625,626,629,642,653,660,662,678,688,690,692,719,727,728,749,751,755,760,761,763,778,781,783,826,831,860,877,887,888,889,891,900,912,914,915,917,918,925,929,936,948,954,960,963,968,974,975,977,980,990,994,1004 -draft_59657_00192 19,20,21,24,34,56,57,65,80,86,89,94,134,139,144,153,155,159,167,172,173,204,207,212,269,270,275,287,298,300,313,317,319,335,347,349,360,363,364,366,369,384,387,390,401,405,415,422,423,436,442,461,467,475,480,481,486,492,499,502,508,516,524,525,530,535,548,554,555,558,562,566,580,588,599,603,605,625,626,629,642,653,660,678,688,690,692,719,727,728,749,751,752,755,761,763,783,831,860,877,887,888,889,891,900,912,914,915,917,925,926,929,936,943,948,954,960,963,968,974,975,977,980,990 -draft_59657_00194 4,15,20,26,39,45,60,71,76,80,85,87,89,92,99,120,146,153,159,163,170,207,215,222,223,231,236,243,252,270,285,290,314,316,360,366,370,391,398,401,424,437,479,491,499,503,508,516,524,530,580,594,602,609,614,626,664,690,697,726,727,758,759,772,801,802,808,818,860,909,915,936,948,964,967,970,972,976 -draft_59657_00195 4,5,15,20,26,45,49,60,76,80,85,87,89,92,99,108,118,146,153,159,163,207,222,228,231,236,243,252,270,281,285,290,314,316,326,340,351,352,360,366,401,402,408,424,437,479,482,499,508,516,524,530,566,609,626,657,690,713,727,753,759,772,777,802,808,818,851,860,879,936,948,964,969,970,976,987,999,1003,1009,1015,1022 -draft_59657_00196 4,5,15,20,26,35,39,45,49,60,64,76,80,85,87,89,92,99,118,120,146,152,153,159,163,170,180,207,222,228,231,236,243,252,270,281,285,290,314,316,326,351,360,366,368,370,391,401,408,420,424,437,479,499,508,516,524,530,552,594,602,609,626,664,690,726,727,753,758,759,772,802,808,818,860,936,948,949,964,970,976,999,1009 -draft_59657_00197 4,15,20,26,45,49,60,72,76,80,85,86,87,89,92,99,108,146,153,159,163,166,197,204,205,207,215,222,223,231,236,243,270,285,314,347,360,366,381,424,479,499,503,508,516,524,530,566,589,594,606,609,613,626,632,689,697,705,727,741,759,772,801,802,808,820,851,852,860,879,887,909,910,923,948,964,969,970,976,987,998,1022 -draft_59657_00198 4,5,15,20,26,45,60,71,76,80,85,87,89,92,99,146,153,159,163,207,215,222,223,231,236,243,252,270,285,290,314,316,360,366,398,401,413,424,426,437,459,479,491,497,499,503,508,516,524,530,551,580,594,602,609,614,626,668,690,697,726,727,738,758,759,772,801,802,808,818,837,850,860,909,936,948,964,970,976 -draft_59657_00199 15,57,89,127,128,134,138,139,153,173,185,220,233,245,267,269,283,288,301,303,314,340,347,379,413,418,442,459,461,477,506,508,524,533,555,569,575,582,626,637,638,645,649,662,671,675,687,763,806,814,824,846,872,874,877,901,918,932,936,948,954,964,968,974,980 -draft_59657_00201 15,57,89,109,127,128,134,139,153,173,185,220,245,266,283,301,303,314,340,347,379,413,442,461,477,506,508,524,533,555,569,575,582,588,626,638,649,662,671,675,687,692,743,763,806,814,816,824,874,918,932,936,948,954,964,968,974,980 -draft_59657_00203 15,57,79,89,127,128,134,139,150,153,173,185,220,245,269,283,300,301,303,314,340,347,364,379,413,442,461,475,477,492,506,508,524,533,555,566,569,575,582,588,600,626,638,649,662,671,672,675,687,692,763,791,806,814,824,860,874,900,918,932,936,948,954,964,968,974,980 -draft_59657_00205 57,79,89,121,134,139,153,159,167,169,173,177,197,212,227,236,245,257,269,277,285,300,347,351,361,364,387,401,434,442,452,461,492,506,508,524,525,555,566,569,588,626,630,657,662,692,719,763,766,806,860,874,936,952,954,968,974,980,997 -draft_59657_00206 57,76,89,109,134,139,153,159,167,169,173,177,197,212,227,236,245,266,277,285,347,351,361,387,401,434,442,452,461,506,508,524,555,569,588,626,630,657,662,692,719,743,763,766,806,874,936,952,954,968,974,980,997 -draft_59657_00208 20,24,37,47,57,60,66,87,89,94,118,134,139,153,159,167,169,173,177,197,204,212,227,236,245,257,269,277,285,300,347,351,361,364,387,401,425,434,442,452,461,475,492,506,508,524,527,555,562,565,569,626,630,657,661,662,677,692,719,727,763,766,779,799,806,852,860,865,874,894,900,915,936,952,954,964,968,974,975,980,997 -draft_59657_00210 20,24,57,66,85,87,89,107,112,134,139,153,159,167,169,173,177,197,212,227,236,245,257,263,269,277,285,300,311,312,326,334,347,351,361,364,374,387,401,402,410,434,442,452,461,474,475,492,506,507,508,516,524,555,565,569,626,630,643,657,662,692,703,719,727,743,762,763,766,790,806,860,874,900,915,925,936,948,952,954,960,964,968,974,980,997 -draft_59657_00211 5,15,20,26,60,71,76,85,87,89,94,153,163,182,207,215,222,223,231,252,261,285,290,316,398,401,413,424,426,437,459,480,491,497,499,503,508,530,551,580,594,602,609,614,626,668,690,697,710,726,727,738,752,758,759,772,801,802,818,837,850,860,909,936,948,964,976 -draft_59657_00212 57,79,89,134,139,150,153,159,167,169,173,177,197,212,227,236,245,257,269,277,285,300,347,351,361,364,387,401,434,442,452,461,475,492,506,508,524,555,566,569,588,600,626,630,657,662,672,692,719,763,766,791,806,860,874,900,936,952,954,968,974,980,997 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv deleted file mode 100644 index 081e8abda..000000000 --- a/processed_data/draft_59657/draft_59657_fingerprints_maccs_canonical_success.tsv +++ /dev/null @@ -1,215 +0,0 @@ -id bits.on -draft_59657_00001 22,53,54,66,89,90,92,95,97,104,110,111,112,117,123,128,131,132,133,136,139,140,146,151,154,155,156,157,158,159,161,164,165 -draft_59657_00002 22,54,66,84,90,95,104,111,112,123,131,133,139,151,154,156,157,158,159,161,164,165 -draft_59657_00003 53,54,72,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 -draft_59657_00004 29,37,38,43,48,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00005 29,43,48,53,69,72,82,89,90,91,102,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00006 29,43,48,69,72,90,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,153,154,155,157,159,164 -draft_59657_00007 29,48,49,69,72,102,106,112,123,124,126,130,136,139,140,146,148,152,154,157,159,160,164 -draft_59657_00008 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00009 72,91,114,115,123,136,139,146,149,152,154,155,157,159,160,164 -draft_59657_00010 29,43,48,54,69,72,89,90,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00011 53,54,82,83,90,91,95,96,97,100,104,111,121,123,127,131,132,137,139,143,146,151,152,153,154,156,157,158,159,161,164,165 -draft_59657_00012 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00013 25,38,43,49,53,54,62,65,75,77,78,79,80,82,83,84,85,90,91,92,95,96,97,98,100,104,105,106,110,111,113,117,119,120,121,122,123,125,127,131,132,133,135,136,137,138,139,140,142,143,144,145,146,147,148,151,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00014 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00015 25,38,43,53,54,65,72,77,78,79,80,82,84,90,91,92,95,97,98,100,105,106,108,110,111,113,117,119,120,121,127,131,133,135,137,139,142,143,144,145,146,151,152,153,154,156,157,158,159,160,161,162,163,164,165 -draft_59657_00016 89,104,115,123,132,136,139,146,152,154,155,157,159,160,164 -draft_59657_00017 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00018 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00019 50,76,90,91,99,104,123,131,132,136,139,140,146,154,155,157,159,164 -draft_59657_00020 29,38,48,57,62,65,69,72,75,77,79,80,82,83,84,85,89,92,95,96,97,98,101,102,105,106,109,110,112,117,120,121,122,124,127,130,131,132,133,135,137,139,140,142,143,146,148,151,152,153,155,156,157,158,159,161,162,163,164,165 -draft_59657_00021 29,38,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,104,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00022 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 -draft_59657_00023 50,66,74,76,99,108,112,115,116,118,123,139,141,147,149,150,154,157,159,160,163,164,165 -draft_59657_00024 72,90,91,104,123,131,132,136,139,140,146,147,152,154,155,157,159,164 -draft_59657_00025 72,74,123,136,139,146,149,152,154,157,159,160,164 -draft_59657_00026 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 -draft_59657_00027 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 -draft_59657_00028 53,54,57,72,76,82,83,89,91,96,99,104,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 -draft_59657_00029 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 -draft_59657_00030 53,82,84,90,97,100,104,111,123,131,132,139,147,151,153,154,155,157,158,159,161,164 -draft_59657_00031 34,45,50,53,65,76,80,83,90,91,92,96,99,104,108,110,111,116,117,118,120,121,123,127,128,129,131,132,136,137,139,140,141,142,143,144,146,147,149,150,151,154,155,156,157,158,159,160,161,162,164,165 -draft_59657_00032 34,45,49,50,53,65,76,78,80,83,90,91,92,96,99,108,110,116,117,118,119,120,121,123,127,131,132,136,137,140,141,142,143,144,146,147,149,150,151,154,155,156,157,158,159,160,161,162,164,165 -draft_59657_00033 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 -draft_59657_00034 90,91,104,108,114,115,116,118,123,129,132,139,147,154,155,157,159,160,164 -draft_59657_00035 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 -draft_59657_00036 29,37,38,43,48,53,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00037 53,54,57,66,72,89,90,91,96,98,104,105,108,112,115,116,118,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00038 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00039 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00040 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00041 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00042 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00043 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00044 53,54,66,72,89,90,91,104,112,123,131,132,136,139,140,146,152,154,155,157,159,164 -draft_59657_00045 29,37,38,43,48,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00046 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00047 25,43,77,78,84,85,86,90,93,95,100,104,106,115,119,122,123,131,132,139,142,148,151,153,154,155,156,157,158,159,160,161,164 -draft_59657_00048 29,37,38,48,49,54,57,62,65,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00049 29,38,48,53,54,57,65,69,72,77,78,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,119,120,121,122,124,127,130,131,132,133,135,136,137,138,139,140,142,143,144,146,148,150,151,152,153,156,157,158,159,161,162,163,164,165 -draft_59657_00050 29,38,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,127,130,131,132,133,135,137,139,140,142,143,145,146,148,150,151,152,153,156,157,158,159,161,162,163,164,165 -draft_59657_00051 14,54,67,79,82,84,88,90,91,92,95,100,104,110,111,117,123,124,128,129,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 -draft_59657_00052 29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,96,97,98,102,104,105,106,109,110,111,112,117,120,121,122,124,126,127,128,129,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 -draft_59657_00053 29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,96,97,98,102,104,105,106,109,110,111,112,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 -draft_59657_00054 29,37,38,43,48,53,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00055 53,54,57,66,72,89,90,91,96,98,104,105,108,112,115,116,118,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00056 29,43,48,54,69,72,89,90,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00057 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 -draft_59657_00058 29,43,48,69,72,89,90,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00059 25,29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00060 25,29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00061 29,43,48,69,72,82,89,90,102,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00062 51,60,61,67,73,74,86,88,93,102,124,148,149,160,164 -draft_59657_00063 54,72,90,91,104,123,131,132,136,139,140,146,147,152,154,155,157,159,164 -draft_59657_00064 29,48,49,53,54,72,82,89,90,91,102,104,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00065 29,37,43,48,53,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00066 29,43,48,50,53,69,74,76,89,90,99,102,106,108,109,112,115,116,118,124,126,128,129,130,131,136,139,140,141,146,147,148,149,153,155,157,159,160,164 -draft_59657_00067 25,38,43,54,65,77,79,80,82,84,90,91,92,95,97,98,100,104,105,106,110,111,113,117,120,121,123,125,127,131,132,133,135,136,137,139,140,142,143,145,146,147,151,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00068 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00069 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00070 99,123,131,136,139,140,146,154,157,159,164 -draft_59657_00071 29,43,48,53,54,57,69,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 -draft_59657_00072 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00073 82,84,90,91,100,104,111,118,123,131,132,139,147,151,153,154,155,157,158,159,161,164 -draft_59657_00074 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00075 53,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 -draft_59657_00076 29,43,48,50,53,69,74,76,89,90,99,102,106,108,109,112,115,116,124,126,128,129,130,131,136,139,140,141,146,147,148,149,153,155,157,159,160,164 -draft_59657_00077 29,43,48,53,54,57,69,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 -draft_59657_00078 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00079 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 -draft_59657_00080 29,43,48,54,69,72,82,89,90,102,104,106,109,112,124,126,130,131,132,138,139,140,146,148,152,153,155,157,159,164 -draft_59657_00081 54,82,84,95,100,104,123,131,132,139,151,153,154,155,157,158,159,161,164 -draft_59657_00082 39,40,48,54,55,58,60,61,66,67,69,73,82,88,90,91,92,95,96,100,102,104,105,106,108,110,111,112,115,116,117,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00083 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00084 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00085 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00086 39,40,48,54,55,58,60,61,66,67,69,73,82,88,90,91,92,95,96,100,102,104,105,106,108,110,111,112,115,116,117,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00087 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00088 39,40,48,54,55,58,60,61,66,67,69,73,82,88,90,91,92,95,96,100,102,104,105,106,108,110,111,112,115,116,117,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00089 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00090 25,29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00091 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00092 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 -draft_59657_00093 29,43,48,53,54,57,69,72,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,136,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 -draft_59657_00094 29,48,49,53,54,57,72,83,89,90,91,96,102,104,106,109,112,123,124,126,127,128,130,131,132,136,137,138,139,140,143,146,148,150,152,153,155,157,159,164,165 -draft_59657_00095 53,54,72,89,127,131,139,140,143,146,150,152,157,159,163,164,165 -draft_59657_00096 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 -draft_59657_00097 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 -draft_59657_00098 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 -draft_59657_00099 53,54,57,72,82,89,90,91,98,104,109,112,123,127,129,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 -draft_59657_00100 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 -draft_59657_00101 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 -draft_59657_00102 53,54,65,77,79,80,82,83,84,90,91,92,95,96,100,104,110,111,117,118,120,121,123,128,131,132,136,137,139,142,146,147,151,153,154,155,156,157,158,159,161,162,164,165 -draft_59657_00103 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00104 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00105 65,83,90,91,96,104,105,121,123,131,132,137,139,147,151,154,155,156,157,159,161,162,163,164,165 -draft_59657_00106 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,136,139,140,143,146,148,150,152,157,159,163,164,165 -draft_59657_00107 29,48,49,53,54,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 -draft_59657_00108 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 -draft_59657_00109 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 -draft_59657_00110 53,54,72,89,90,91,104,123,131,132,136,139,140,146,152,154,155,157,159,164 -draft_59657_00111 29,34,43,48,50,53,69,76,89,90,91,99,102,106,109,112,115,116,124,126,130,131,132,136,139,140,146,147,148,153,155,157,159,160,164 -draft_59657_00112 29,43,48,50,53,69,74,76,89,90,99,102,106,109,112,116,124,126,130,131,136,139,140,146,148,149,153,155,157,159,160,164 -draft_59657_00113 74,104,115,123,132,139,149,154,155,157,159,160,164 -draft_59657_00114 34,50,76,90,99,104,123,131,132,136,139,140,146,154,155,157,159,164 -draft_59657_00115 72,74,90,115,123,132,136,139,146,149,152,154,155,157,159,160,164 -draft_59657_00116 72,86,88,90,91,93,115,116,123,132,136,139,146,147,152,153,154,155,157,159,160,164 -draft_59657_00117 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 -draft_59657_00118 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 -draft_59657_00119 53,54,80,84,90,92,95,97,104,110,111,117,123,131,132,136,139,142,146,151,154,155,156,157,158,159,161,164 -draft_59657_00120 53,54,84,90,95,97,104,111,123,131,132,136,139,140,146,151,154,155,156,157,158,159,161,164 -draft_59657_00121 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 -draft_59657_00122 53,54,82,84,88,90,95,104,111,123,131,139,151,153,154,155,156,157,158,159,161,164 -draft_59657_00123 54,84,90,91,95,104,111,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 -draft_59657_00124 54,84,90,91,92,95,104,110,111,117,123,131,132,136,139,142,146,147,151,154,155,156,157,158,159,161,164 -draft_59657_00125 53,54,65,77,79,80,83,84,90,95,96,104,111,120,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,164,165 -draft_59657_00126 84,90,91,92,99,104,108,110,111,114,115,116,117,118,128,129,132,147,151,154,155,156,158,160,161,164 -draft_59657_00127 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 -draft_59657_00128 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 -draft_59657_00129 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00130 53,54,57,66,72,89,90,96,98,104,105,108,112,115,116,118,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00131 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00132 54,72,123,131,139,146,152,154,157,159,160,164 -draft_59657_00133 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 -draft_59657_00134 54,82,84,90,91,95,100,104,111,118,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 -draft_59657_00135 53,54,72,89,90,104,123,131,132,136,139,140,146,152,154,155,157,159,164 -draft_59657_00136 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 -draft_59657_00137 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00138 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 -draft_59657_00139 53,54,82,84,89,90,95,104,109,111,123,131,139,146,151,153,154,155,156,157,158,159,161,164 -draft_59657_00140 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 -draft_59657_00141 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00142 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00143 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 -draft_59657_00144 53,89,104,123,131,132,136,139,140,146,154,155,157,159,164 -draft_59657_00145 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00146 29,48,49,53,54,57,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 -draft_59657_00147 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00148 51,54,60,61,67,73,84,86,88,90,91,93,95,102,104,111,115,116,123,124,131,132,136,139,146,147,148,151,153,154,155,156,157,158,159,160,161,164 -draft_59657_00149 50,76,99,123,131,136,139,140,146,154,157,159,160,164 -draft_59657_00150 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00151 49,53,66,82,89,90,91,104,109,112,115,116,123,129,131,132,139,140,146,147,152,153,154,155,157,159,160,164 -draft_59657_00152 29,43,48,53,66,69,89,90,91,102,104,106,109,112,115,116,123,124,126,129,130,131,132,136,139,140,146,147,148,152,153,154,155,157,159,160,164 -draft_59657_00153 29,43,48,49,53,66,69,89,90,91,102,104,106,109,112,115,116,123,124,126,129,130,131,132,136,139,140,146,147,148,152,153,154,155,157,159,160,164 -draft_59657_00154 53,66,82,89,90,91,104,109,112,115,116,123,129,131,132,139,140,146,147,152,153,154,155,157,159,160,164 -draft_59657_00155 1,90,91,104,108,112,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 -draft_59657_00156 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 -draft_59657_00157 25,43,54,77,78,79,83,84,90,91,92,95,96,97,100,104,106,110,111,117,118,119,120,121,123,127,131,133,136,137,139,142,143,146,147,150,151,153,154,155,156,157,158,159,160,161,164,165 -draft_59657_00158 54,82,84,90,91,95,100,104,111,118,123,128,129,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 -draft_59657_00159 53,54,90,92,95,97,104,108,110,111,117,123,131,132,136,139,140,146,151,154,155,156,157,158,159,160,161,164 -draft_59657_00160 29,38,48,49,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00161 29,38,45,48,50,53,54,57,62,65,69,72,75,76,77,79,80,83,84,85,89,90,91,92,95,96,97,98,99,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00162 29,38,43,48,49,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00163 29,38,43,45,48,50,53,54,57,62,65,69,72,75,76,77,79,80,83,84,85,89,90,91,92,95,96,97,98,99,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00164 53,89,104,115,123,131,132,139,146,152,154,155,157,159,160,164 -draft_59657_00165 29,38,48,49,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,123,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00166 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 -draft_59657_00167 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,99,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00168 37,43,53,54,65,77,80,89,92,95,97,98,106,110,113,117,120,121,123,127,131,136,137,139,140,142,143,146,151,154,156,157,159,161,162,163,164,165 -draft_59657_00169 14,54,67,79,82,84,88,90,91,92,95,100,104,110,111,117,118,123,124,128,129,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 -draft_59657_00170 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 -draft_59657_00171 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00172 53,54,66,72,74,80,82,88,89,90,91,92,95,97,100,104,109,110,111,112,115,117,118,128,129,131,132,136,138,139,140,142,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 -draft_59657_00173 14,53,54,66,67,72,74,80,82,88,89,90,91,92,95,97,100,104,109,110,111,112,115,117,118,124,128,129,131,132,136,138,139,140,141,142,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 -draft_59657_00174 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 -draft_59657_00175 29,38,48,49,53,54,57,62,65,66,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00176 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00177 25,29,43,48,53,69,77,78,84,85,86,90,93,94,95,97,100,102,104,106,112,115,117,119,122,123,124,130,131,132,136,139,140,142,146,148,151,153,154,155,156,157,158,159,160,161,164 -draft_59657_00178 29,34,43,48,69,72,76,99,102,106,112,123,124,126,130,131,136,139,140,146,148,152,154,157,159,164 -draft_59657_00179 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 -draft_59657_00180 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00181 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 -draft_59657_00182 29,48,49,89,102,106,112,124,126,130,136,140,146,148,159,164 -draft_59657_00183 54,65,75,82,83,84,85,90,91,95,96,100,104,109,111,118,121,122,123,128,129,131,136,137,138,139,140,142,144,146,147,148,150,151,153,154,155,156,157,158,159,161,162,164,165 -draft_59657_00184 72,123,136,139,146,152,154,157,159,160,164 -draft_59657_00185 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,128,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00186 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,154,155,157,159,164 -draft_59657_00187 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 -draft_59657_00188 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 -draft_59657_00189 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00190 90,91,104,118,123,128,129,131,132,136,139,140,146,147,154,155,157,159,164 -draft_59657_00191 90,104,123,131,132,136,139,140,146,147,154,155,157,159,164 -draft_59657_00192 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00193 39,40,48,51,53,55,58,60,61,67,69,73,82,84,88,90,97,100,102,104,106,111,112,124,130,131,132,136,138,139,146,147,148,151,153,155,158,159,161,164 -draft_59657_00194 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00195 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00196 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00197 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,126,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00198 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00199 29,37,48,49,57,62,65,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00200 25,38,43,53,54,65,72,77,79,80,82,84,90,91,92,95,97,98,100,104,105,106,108,110,111,113,117,120,121,127,131,133,135,137,139,142,143,144,145,146,151,152,153,154,156,157,158,159,160,161,162,163,164,165 -draft_59657_00201 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00202 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 -draft_59657_00203 29,37,43,48,53,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00204 32,33,51,54,55,58,59,60,61,64,67,69,73,75,79,81,82,85,86,88,90,91,94,98,100,102,104,106,111,112,117,118,120,121,122,124,125,128,129,130,131,133,135,136,137,138,142,144,145,147,148,150,151,153,155,156,158,159,161,162,163,164,165 -draft_59657_00205 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00206 29,37,43,48,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00207 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 -draft_59657_00208 29,37,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00209 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00210 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00211 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00212 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00213 90,91,104,114,115,116,118,123,132,139,147,154,155,157,159,160,164 -draft_59657_00214 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,128,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_maccs_isomeric_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_maccs_isomeric_success.tsv deleted file mode 100644 index d7ea8150d..000000000 --- a/processed_data/draft_59657/draft_59657_fingerprints_maccs_isomeric_success.tsv +++ /dev/null @@ -1,150 +0,0 @@ -id bits.on -draft_59657_00004 29,37,38,43,48,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00007 29,48,49,69,72,102,106,112,123,124,126,130,136,139,140,146,148,152,154,157,159,160,164 -draft_59657_00008 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00009 72,91,114,115,123,136,139,146,149,152,154,155,157,159,160,164 -draft_59657_00010 29,43,48,54,69,72,89,90,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00012 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00013 25,38,43,49,53,54,62,65,75,77,78,79,80,82,83,84,85,90,91,92,95,96,97,98,100,104,105,106,110,111,113,117,119,120,121,122,123,125,127,131,132,133,135,136,137,138,139,140,142,143,144,145,146,147,148,151,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00014 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,123,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00015 25,38,43,53,54,65,72,77,78,79,80,82,84,90,91,92,95,97,98,100,105,106,108,110,111,113,117,119,120,121,127,131,133,135,137,139,142,143,144,145,146,151,152,153,154,156,157,158,159,160,161,162,163,164,165 -draft_59657_00017 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00018 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00021 29,38,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,104,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00022 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 -draft_59657_00023 50,66,74,76,99,108,112,115,116,118,123,139,141,147,149,150,154,157,159,160,163,164,165 -draft_59657_00026 29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 -draft_59657_00027 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 -draft_59657_00028 53,54,57,72,76,82,83,89,91,96,99,104,109,123,127,131,132,137,139,140,143,146,150,152,153,154,155,157,159,164,165 -draft_59657_00029 29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 -draft_59657_00031 34,45,50,53,65,76,80,83,90,91,92,96,99,104,108,110,111,116,117,118,120,121,123,127,128,129,131,132,136,137,139,140,141,142,143,144,146,147,149,150,151,154,155,156,157,158,159,160,161,162,164,165 -draft_59657_00032 34,45,49,50,53,65,76,78,80,83,90,91,92,96,99,108,110,116,117,118,119,120,121,123,127,131,132,136,137,140,141,142,143,144,146,147,149,150,151,154,155,156,157,158,159,160,161,162,164,165 -draft_59657_00036 29,37,38,43,48,53,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00037 53,54,57,66,72,89,90,91,96,98,104,105,108,112,115,116,118,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00038 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00039 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00040 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00041 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00042 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00043 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00045 29,37,38,43,48,54,57,62,65,69,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00046 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00048 29,37,38,48,49,54,57,62,65,72,75,77,80,83,84,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00049 29,38,48,53,54,57,65,69,72,77,78,79,80,83,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,119,120,121,122,124,127,130,131,132,133,135,136,137,138,139,140,142,143,144,146,148,150,151,152,153,156,157,158,159,161,162,163,164,165 -draft_59657_00050 29,38,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,127,130,131,132,133,135,137,139,140,142,143,145,146,148,150,151,152,153,156,157,158,159,161,162,163,164,165 -draft_59657_00051 14,54,67,79,82,84,88,90,91,92,95,100,104,110,111,117,123,124,128,129,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 -draft_59657_00052 29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,96,97,98,102,104,105,106,109,110,111,112,117,120,121,122,124,126,127,128,129,130,131,132,133,135,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 -draft_59657_00053 29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,96,97,98,102,104,105,106,109,110,111,112,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,155,156,157,158,159,161,162,163,164,165 -draft_59657_00054 29,37,38,43,48,53,57,62,65,69,72,75,77,80,83,84,85,89,90,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00055 53,54,57,66,72,89,90,91,96,98,104,105,108,112,115,116,118,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00056 29,43,48,54,69,72,89,90,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00057 53,54,72,82,89,90,91,104,109,123,131,132,139,140,146,152,153,154,155,157,159,164 -draft_59657_00058 29,43,48,69,72,89,90,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00059 25,29,38,43,48,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00060 25,29,38,43,48,53,57,62,65,69,72,75,77,79,80,83,84,85,89,90,92,95,96,97,98,102,104,105,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00064 29,48,49,53,54,72,82,89,90,91,102,104,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00065 29,37,43,48,53,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00066 29,43,48,50,53,69,74,76,89,90,99,102,106,108,109,112,115,116,118,124,126,128,129,130,131,136,139,140,141,146,147,148,149,153,155,157,159,160,164 -draft_59657_00067 25,38,43,54,65,77,79,80,82,84,90,91,92,95,97,98,100,104,105,106,110,111,113,117,120,121,123,125,127,131,132,133,135,136,137,139,140,142,143,145,146,147,151,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00068 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00069 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00070 99,123,131,136,139,140,146,154,157,159,164 -draft_59657_00071 29,43,48,53,54,57,69,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 -draft_59657_00074 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00076 29,43,48,50,53,69,74,76,89,90,99,102,106,108,109,112,115,116,124,126,128,129,130,131,136,139,140,141,146,147,148,149,153,155,157,159,160,164 -draft_59657_00077 29,43,48,53,54,57,69,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 -draft_59657_00078 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00079 53,54,79,82,84,88,90,91,92,95,100,104,110,111,117,123,128,131,132,136,138,139,140,142,146,147,151,153,154,155,156,157,158,159,161,164 -draft_59657_00082 39,40,48,54,55,58,60,61,66,67,69,73,82,88,90,91,92,95,96,100,102,104,105,106,108,110,111,112,115,116,117,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00083 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00084 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00085 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00087 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00088 39,40,48,54,55,58,60,61,66,67,69,73,82,88,90,91,92,95,96,100,102,104,105,106,108,110,111,112,115,116,117,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00089 54,66,82,90,91,92,95,96,100,104,105,108,110,111,112,115,116,117,118,123,127,128,129,131,132,136,139,140,141,143,145,146,147,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00090 25,29,38,43,48,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00091 25,29,38,43,48,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,135,136,137,139,140,142,143,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00093 29,43,48,53,54,57,69,72,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,136,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 -draft_59657_00094 29,48,49,53,54,57,72,83,89,90,91,96,102,104,106,109,112,123,124,126,127,128,130,131,132,136,137,138,139,140,143,146,148,150,152,153,155,157,159,164,165 -draft_59657_00096 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 -draft_59657_00097 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 -draft_59657_00098 53,54,57,72,82,89,90,91,98,109,123,127,131,132,137,139,140,143,146,150,152,153,155,157,159,163,164,165 -draft_59657_00099 53,54,57,72,82,89,90,91,98,104,109,112,123,127,129,131,132,137,138,139,140,143,146,150,152,153,155,157,159,163,164,165 -draft_59657_00101 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 -draft_59657_00102 53,54,65,77,79,80,82,83,84,90,91,92,95,96,100,104,110,111,117,118,120,121,123,128,131,132,136,137,139,142,146,147,151,153,154,155,156,157,158,159,161,162,164,165 -draft_59657_00103 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00104 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00106 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,136,139,140,143,146,148,150,152,157,159,163,164,165 -draft_59657_00107 29,48,49,53,54,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 -draft_59657_00108 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 -draft_59657_00109 29,43,48,53,54,69,72,89,102,106,112,124,126,127,130,131,139,140,143,146,148,150,152,157,159,163,164,165 -draft_59657_00117 54,84,95,123,131,139,151,154,156,157,158,159,160,161,164 -draft_59657_00118 25,43,54,77,78,84,90,91,95,100,104,106,111,118,119,123,131,139,142,147,151,153,154,155,156,157,158,159,161,164 -draft_59657_00119 53,54,80,84,90,92,95,97,104,110,111,117,123,131,132,136,139,142,146,151,154,155,156,157,158,159,161,164 -draft_59657_00120 53,54,84,90,95,97,104,111,123,131,132,136,139,140,146,151,154,155,156,157,158,159,161,164 -draft_59657_00122 53,54,82,84,88,90,95,104,111,123,131,139,151,153,154,155,156,157,158,159,161,164 -draft_59657_00123 54,84,90,91,95,104,111,123,131,132,136,139,140,146,147,151,154,155,156,157,158,159,161,164 -draft_59657_00124 54,84,90,91,92,95,104,110,111,117,123,131,132,136,139,142,146,147,151,154,155,156,157,158,159,161,164 -draft_59657_00125 53,54,65,77,79,80,83,84,90,95,96,104,111,120,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,164,165 -draft_59657_00126 84,90,91,92,99,104,108,110,111,114,115,116,117,118,128,129,132,147,151,154,155,156,158,160,161,164 -draft_59657_00127 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 -draft_59657_00128 54,84,90,91,95,114,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 -draft_59657_00129 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00130 53,54,57,66,72,89,90,96,98,104,105,108,112,115,116,118,123,126,127,128,129,131,132,136,137,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00131 39,40,48,55,58,60,61,66,67,69,73,88,90,91,96,102,104,105,106,108,112,115,116,118,123,124,126,127,128,129,130,131,132,136,139,140,141,143,145,146,147,148,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00132 54,72,123,131,139,146,152,154,157,159,160,164 -draft_59657_00133 54,74,84,90,95,104,111,115,123,131,139,149,151,154,155,156,157,158,159,160,161,164 -draft_59657_00134 54,82,84,90,91,95,100,104,111,118,123,129,131,139,142,147,151,153,154,155,156,157,158,159,161,164 -draft_59657_00135 53,54,72,89,90,104,123,131,132,136,139,140,146,152,154,155,157,159,164 -draft_59657_00136 54,84,86,88,90,91,93,95,104,111,115,116,123,131,139,147,151,153,154,155,156,157,158,159,160,161,164 -draft_59657_00137 54,84,90,95,104,111,123,131,139,151,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00138 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 -draft_59657_00139 53,54,82,84,89,90,95,104,109,111,123,131,139,146,151,153,154,155,156,157,158,159,161,164 -draft_59657_00140 53,54,84,89,95,123,131,139,146,151,152,154,156,157,158,159,160,161,164 -draft_59657_00141 54,65,83,84,90,91,95,96,104,105,111,121,123,131,137,139,142,151,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00142 54,84,90,95,104,111,113,123,127,131,139,143,146,151,152,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00143 54,74,84,95,123,131,139,149,151,154,156,157,158,159,160,161,164 -draft_59657_00145 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00146 29,48,49,53,54,57,72,82,89,90,91,98,102,106,109,112,123,124,126,127,130,131,132,137,139,140,143,146,148,150,152,153,155,157,159,163,164,165 -draft_59657_00147 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00148 51,54,60,61,67,73,84,86,88,90,91,93,95,102,104,111,115,116,123,124,131,132,136,139,146,147,148,151,153,154,155,156,157,158,159,160,161,164 -draft_59657_00149 50,76,99,123,131,136,139,140,146,154,157,159,160,164 -draft_59657_00150 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00152 29,43,48,53,66,69,89,90,91,102,104,106,109,112,115,116,123,124,126,129,130,131,132,136,139,140,146,147,148,152,153,154,155,157,159,160,164 -draft_59657_00159 53,54,90,92,95,97,104,108,110,111,117,123,131,132,136,139,140,146,151,154,155,156,157,158,159,160,161,164 -draft_59657_00160 29,38,48,49,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00161 29,38,45,48,50,53,54,57,62,65,69,72,75,76,77,79,80,83,84,85,89,90,91,92,95,96,97,98,99,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00162 29,38,43,48,49,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00163 29,38,43,45,48,50,53,54,57,62,65,69,72,75,76,77,79,80,83,84,85,89,90,91,92,95,96,97,98,99,102,105,106,109,110,112,117,120,121,122,124,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00165 29,38,48,49,53,54,57,62,65,69,72,75,77,79,80,83,84,85,89,90,91,92,95,96,97,98,102,105,106,109,110,112,117,120,121,122,123,124,125,126,127,130,131,132,133,135,136,137,138,139,140,142,143,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00167 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,99,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00171 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00172 53,54,66,72,74,80,82,88,89,90,91,92,95,97,100,104,109,110,111,112,115,117,118,128,129,131,132,136,138,139,140,142,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 -draft_59657_00173 14,53,54,66,67,72,74,80,82,88,89,90,91,92,95,97,100,104,109,110,111,112,115,117,118,124,128,129,131,132,136,138,139,140,141,142,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 -draft_59657_00174 53,54,66,72,74,82,89,90,91,92,95,97,100,104,109,110,111,112,115,117,123,131,132,136,138,139,140,146,147,149,151,152,153,154,155,156,157,158,159,160,161,164 -draft_59657_00175 29,38,48,49,53,54,57,62,65,66,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00176 29,43,48,53,54,69,72,89,90,91,102,104,106,109,112,124,126,130,131,132,136,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00177 25,29,43,48,53,69,77,78,84,85,86,90,93,94,95,97,100,102,104,106,112,115,117,119,122,123,124,130,131,132,136,139,140,142,146,148,151,153,154,155,156,157,158,159,160,161,164 -draft_59657_00179 29,43,48,54,69,84,89,90,95,102,104,106,109,111,112,123,124,126,130,131,136,139,140,146,148,151,153,154,155,156,157,158,159,161,164 -draft_59657_00180 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00181 54,83,90,91,92,95,96,104,110,111,117,121,123,127,131,132,136,137,139,143,146,147,151,154,156,157,158,159,161,164,165 -draft_59657_00183 54,65,75,82,83,84,85,90,91,95,96,100,104,109,111,118,121,122,123,128,129,131,136,137,138,139,140,142,144,146,147,148,150,151,153,154,155,156,157,158,159,161,162,164,165 -draft_59657_00185 29,43,48,53,54,69,72,82,89,90,91,102,104,106,109,112,124,126,128,130,131,132,136,138,139,140,146,148,152,153,154,155,157,159,164 -draft_59657_00186 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,154,155,157,159,164 -draft_59657_00187 53,54,72,82,89,90,91,104,109,131,132,138,139,140,146,152,153,155,157,159,164 -draft_59657_00189 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,108,109,110,111,112,114,115,116,117,118,120,121,122,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,141,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00192 29,38,43,48,53,54,57,62,65,66,69,72,74,75,77,79,80,81,82,83,84,85,88,89,90,91,92,95,96,97,98,100,102,104,105,106,109,110,111,112,115,117,118,120,121,122,123,124,126,127,128,129,130,131,132,133,135,136,137,138,139,140,142,143,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00194 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00195 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00196 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00197 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,126,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00198 39,40,48,51,53,55,58,60,61,66,67,69,73,82,88,90,91,92,96,97,100,102,104,105,106,108,110,111,112,115,116,117,118,124,127,128,129,130,131,132,136,138,139,140,141,143,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165 -draft_59657_00199 29,37,48,49,57,62,65,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00201 29,37,43,48,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00203 29,37,43,48,53,57,62,65,69,72,75,77,80,83,85,89,90,91,92,96,97,98,102,104,106,109,110,111,112,113,117,120,121,122,124,126,127,128,129,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00205 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00206 29,37,43,48,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00208 29,37,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 -draft_59657_00210 29,37,48,53,54,57,62,65,69,72,75,77,80,82,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,123,124,126,127,130,131,132,133,136,137,138,139,140,142,143,144,145,146,148,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165 -draft_59657_00211 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 -draft_59657_00212 29,37,43,48,53,54,57,62,65,69,72,75,77,80,83,85,89,90,91,92,95,96,97,98,102,106,109,110,112,113,117,120,121,122,124,126,127,130,131,132,133,136,137,139,140,142,143,144,146,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,165 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv deleted file mode 100644 index 4c8106e1d..000000000 --- a/processed_data/draft_59657/draft_59657_fingerprints_pubchem_canonical_success.tsv +++ /dev/null @@ -1,215 +0,0 @@ -id bits.on -draft_59657_00001 10,11,15,19,20,21,116,117,284,285,286,287,300,309,333,334,337,341,345,352,353,381,391,393,394,407,421,440,441,444,452,453,536,537,567,580,581,582,589,603,614,618,638,639,643,644,646,657,660 -draft_59657_00002 10,11,15,19,20,116,117,284,285,286,287,300,309,333,334,337,341,345,352,353,381,394,407,421,441,444,453,536,537,567,580,618,638,644 -draft_59657_00003 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,632,635,638,640,641,642,643,652,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,736,757,762,799,820,825 -draft_59657_00004 10,11,12,15,16,19,20,21,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 -draft_59657_00005 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,582,618,640,643,664 -draft_59657_00006 10,19,20,21,31,284,285,287,309,315,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,538,568,664 -draft_59657_00007 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,408,412,421,426,441,444,453,457,463,536,538,568 -draft_59657_00008 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00009 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,709,711 -draft_59657_00010 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,582,618,640,643,664 -draft_59657_00011 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,381,391,393,394,407,421,441,444,453,529,536,537,541,567,572,580,583,593,603,614,618,638,639,644,657,660,681,682,684,685,687,692,696 -draft_59657_00012 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,618,638,640,643,664,682,687 -draft_59657_00013 10,11,12,13,15,16,17,19,20,21,144,149,150,179,180,181,182,184,185,186,193,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,359,366,371,372,376,377,378,379,380,381,382,385,388,390,391,392,393,394,397,400,401,404,407,417,419,421,431,435,438,439,440,441,442,443,444,447,448,450,451,452,453,454,465,471,473,483,485,488,489,491,494,496,500,503,505,507,517,520,521,524,525,528,529,531,536,537,539,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,614,618,619,622,624,625,629,634,635,637,638,641,644,646,647,648,655,657,658,660,661,665,666,669,672,673,674,675,678,679,680,681,683,684,685,686,689,691,693,694,695,696,705,708,709,710,711,717,780 -draft_59657_00014 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 -draft_59657_00015 10,11,12,15,16,17,19,20,179,181,182,184,185,186,256,257,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,359,366,367,375,376,377,378,379,380,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,438,439,440,442,443,444,450,451,452,454,462,465,473,483,485,488,489,494,496,500,505,507,520,524,528,529,531,536,537,539,540,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,612,614,618,622,625,629,637,638,639,648,655,657,658,664,674,675,683,684 -draft_59657_00016 10,11,19,20,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,536,580,582,589,618,638,643 -draft_59657_00017 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,433,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 -draft_59657_00018 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 -draft_59657_00019 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,435,441,442,444,447,453,491,525,536,554,557,574,580,600,618,620,638,642,661,668,672,673,679,682,687,688 -draft_59657_00020 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 -draft_59657_00021 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,432,437,438,439,442,443,444,448,449,450,451,454,457,463,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,582,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,655,657,658,660,663,664,675,681,682,683,684,685,687,691,692,694,703 -draft_59657_00022 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 -draft_59657_00023 10,11,12,13,19,20,179,183,284,285,287,309,333,334,335,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,517,525,554,557,565,574,583,600,620,641,661,665,668,672,679,680,689,697,698,709,710,711,712 -draft_59657_00024 10,11,19,20,21,284,285,287,309,333,342,345,353,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,687,688,691,694,695 -draft_59657_00025 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,463,536,538,580,618,638,709 -draft_59657_00026 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 -draft_59657_00027 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685 -draft_59657_00028 10,11,19,20,21,144,150,284,285,287,309,333,340,342,345,347,353,367,381,406,407,417,421,441,442,444,453,463,491,499,525,538,554,557,568,572,574,595,615,618,620,638,640,641,642,661,663,664,667,672,679,682 -draft_59657_00029 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 -draft_59657_00030 10,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,581,618,639,644 -draft_59657_00031 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,546,550,553,554,556,557,565,571,578,579,580,583,585,586,593,594,596,601,604,608,609,614,618,619,629,634,635,638,641,644,646,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713 -draft_59657_00032 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,284,285,286,287,300,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,546,550,553,554,556,557,565,571,578,579,580,583,585,586,593,596,601,604,608,609,614,629,634,635,638,641,644,646,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,692,693,696,699,700,703,704,705,708,709,710,711,713 -draft_59657_00033 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 -draft_59657_00034 10,11,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,690,693 -draft_59657_00035 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 -draft_59657_00036 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 -draft_59657_00037 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00038 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00039 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00040 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00041 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00042 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00043 10,11,12,13,19,20,21,22,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00044 10,11,19,20,21,284,285,287,309,333,334,338,342,345,353,381,407,421,441,444,453,463,536,538,568,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 -draft_59657_00045 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 -draft_59657_00046 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,414,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,660,663,664,675,681,682,683,684,687,691,692,703,709,712 -draft_59657_00047 10,11,15,16,19,20,284,285,286,287,300,309,345,346,352,353,366,375,376,381,391,392,394,407,419,421,441,444,451,453,489,520,537,541,561,567,597,603,655,660 -draft_59657_00048 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 -draft_59657_00049 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 -draft_59657_00050 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 -draft_59657_00051 10,11,12,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 -draft_59657_00052 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 -draft_59657_00053 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 -draft_59657_00054 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 -draft_59657_00055 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00056 10,11,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,618,638,640,643,664,687 -draft_59657_00057 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 -draft_59657_00058 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,582,643,664 -draft_59657_00059 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 -draft_59657_00060 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 -draft_59657_00061 10,19,20,21,31,284,285,287,309,315,333,342,345,347,353,367,407,408,412,421,426,433,444,457,463,538,572,618,640 -draft_59657_00062 10,19,34,284,294,369,375,413,415,458 -draft_59657_00063 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,681,682,685,687,691,694,695 -draft_59657_00064 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,689,690,691,693,694,699,702,706 -draft_59657_00065 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 -draft_59657_00066 10,11,12,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,435,442,447,457,491,525,557,574,583,600,620,641,661,679 -draft_59657_00067 10,11,12,13,15,16,17,19,20,21,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,360,366,371,372,373,374,376,377,378,379,380,381,382,385,387,388,389,390,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,439,440,441,442,443,444,446,447,448,450,451,452,453,454,465,471,473,483,485,486,488,489,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,528,529,531,536,537,539,540,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,614,618,619,622,624,625,629,634,635,637,638,641,644,646,647,648,655,657,658,660,661,665,666,669,672,673,674,675,678,679,680,681,683,684,685,686,689,691,693,694,695,696,705,708,709,710,711,717,780 -draft_59657_00068 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,694,702 -draft_59657_00069 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,694,702 -draft_59657_00070 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,517,525,554,574,620,668,672,673 -draft_59657_00071 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -draft_59657_00072 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 -draft_59657_00073 10,11,15,19,20,284,285,286,287,300,309,333,345,346,352,353,366,381,394,407,421,441,444,453,529,536,580,593,618,638,644,683,686 -draft_59657_00074 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 -draft_59657_00075 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,720,736,757,783,799,820 -draft_59657_00076 10,11,12,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,435,442,447,457,491,525,557,574,583,600,620,641,661,679 -draft_59657_00077 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -draft_59657_00078 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 -draft_59657_00079 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 -draft_59657_00080 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,618,640,664 -draft_59657_00081 10,15,19,20,284,285,286,287,300,309,345,346,352,353,366,381,394,407,421,441,444,453,529,537,567 -draft_59657_00082 10,11,12,13,15,19,20,21,22,34,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,409,421,440,441,444,452,453,459,460,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00083 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00084 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00085 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00086 10,11,12,13,15,19,20,21,22,34,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,409,421,440,441,444,452,453,459,460,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00087 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 -draft_59657_00088 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,409,421,440,441,444,452,453,459,460,529,536,537,541,567,580,583,593,603,614,638,644,646,647,657,660,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 -draft_59657_00089 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00090 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 -draft_59657_00091 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 -draft_59657_00092 10,11,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,699,705 -draft_59657_00093 10,11,19,20,21,22,31,32,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -draft_59657_00094 10,11,19,20,21,22,31,32,144,147,284,285,287,309,315,333,340,342,345,347,353,367,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -draft_59657_00095 10,11,19,20,21,179,180,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 -draft_59657_00096 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -draft_59657_00097 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -draft_59657_00098 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -draft_59657_00099 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -draft_59657_00100 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -draft_59657_00101 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 -draft_59657_00102 10,11,12,15,16,17,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,440,441,442,443,444,446,447,448,450,451,452,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,603,608,609,612,614,618,637,638,641,644,646,647,655,657,658,660,666,675,681,683,684,685,686,692,696,703 -draft_59657_00103 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,338,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,685,687,691,692,694,695,703,709,711,712 -draft_59657_00104 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,682,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00105 10,11,12,15,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,539,540,541,546,547,550,553,556,557,565,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 -draft_59657_00106 10,11,19,20,21,22,31,32,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 -draft_59657_00107 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 -draft_59657_00108 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 -draft_59657_00109 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 -draft_59657_00110 10,11,19,20,21,284,285,287,309,333,334,336,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,685,687,688,691,694,695,709,711 -draft_59657_00111 10,11,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,442,447,457,491,557,600,638,642 -draft_59657_00112 10,11,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,435,442,447,457,525,574,600,620 -draft_59657_00113 10,11,19,20,284,285,287,309,333,334,336,345,353,375,381,407,421,441,444,453,536,580,618,638,709 -draft_59657_00114 10,11,19,20,21,284,285,287,309,333,334,345,353,381,407,417,421,431,441,442,444,447,453,491,536,554,557,574,580,600,618,638,642,668,673,682,687,688 -draft_59657_00115 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,709,710 -draft_59657_00116 10,11,19,20,34,284,285,287,294,309,333,342,345,350,353,354,369,375,381,407,413,421,433,441,444,453,463,508,536,538,580,587,618,638 -draft_59657_00117 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 -draft_59657_00118 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 -draft_59657_00119 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 -draft_59657_00120 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 -draft_59657_00121 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 -draft_59657_00122 10,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,414,421,441,444,453,529,536,537,567,618,644 -draft_59657_00123 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 -draft_59657_00124 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,583,593,618,638,644,681,684,685,686,692,694,695,696 -draft_59657_00125 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 -draft_59657_00126 10,11,12,13,15,19,284,285,286,287,300,333,345,352,353,375,394,417,421,435,440,442,444,447,452,491,517,525,536,557,580,583,593,600,641,644,661,679,680,684,685,689,693,697,705 -draft_59657_00127 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 -draft_59657_00128 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 -draft_59657_00129 10,11,12,13,19,20,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 -draft_59657_00130 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,840,861 -draft_59657_00131 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 -draft_59657_00132 10,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,618,664 -draft_59657_00133 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 -draft_59657_00134 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 -draft_59657_00135 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 -draft_59657_00136 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 -draft_59657_00137 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 -draft_59657_00138 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 -draft_59657_00139 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,582,618,640,643,644 -draft_59657_00140 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 -draft_59657_00141 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 -draft_59657_00142 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 -draft_59657_00143 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 -draft_59657_00144 10,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,582,589,618,640,643 -draft_59657_00145 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 -draft_59657_00146 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -draft_59657_00147 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 -draft_59657_00148 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,415,421,441,444,453,458,466,508,529,536,537,567,580,587,618,638,644 -draft_59657_00149 10,11,19,20,21,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,525,536,554,574,600,618,620,668,672,673 -draft_59657_00150 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,336,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 -draft_59657_00151 10,11,19,20,21,284,285,287,309,333,334,338,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,681,685,691,694,709,711 -draft_59657_00152 10,11,19,20,21,31,284,285,287,309,315,333,334,338,342,345,347,353,367,375,381,407,408,412,421,426,441,444,453,457,536,580,582,583,618,638,640,643,681,685,691,694,709,711 -draft_59657_00153 10,11,19,20,21,22,31,32,284,285,287,309,315,333,334,338,342,345,347,353,367,375,381,407,408,412,421,426,441,444,453,457,536,580,582,583,618,638,640,643,681,685,691,694,709,711 -draft_59657_00154 10,11,19,20,21,284,285,287,309,333,334,338,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,583,618,638,640,643,681,685,691,694,709,711 -draft_59657_00155 1,2,3,10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 -draft_59657_00156 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 -draft_59657_00157 10,11,12,15,16,17,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,376,381,391,393,394,407,419,421,440,441,444,451,452,453,454,488,520,529,536,537,541,561,567,570,580,583,593,597,603,612,614,618,637,638,644,648,655,681,684,685,692,696 -draft_59657_00158 10,11,12,15,16,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,680,681,684,685,690,693 -draft_59657_00159 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,581,603,614,618,638,639,644,646,647,657,660,682,687,688 -draft_59657_00160 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 -draft_59657_00161 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 -draft_59657_00162 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 -draft_59657_00163 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 -draft_59657_00164 10,11,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,582,618,638,640,643 -draft_59657_00165 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,441,442,443,444,446,447,448,450,451,453,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,549,550,553,554,556,557,561,565,567,568,570,571,572,573,574,575,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,620,622,624,625,629,634,635,637,638,639,640,641,642,655,656,657,658,660,661,663,664,665,666,668,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 -draft_59657_00166 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 -draft_59657_00167 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,435,438,439,440,442,443,444,447,448,450,451,452,454,457,463,465,473,483,485,486,488,491,492,496,500,505,507,508,517,520,522,524,525,529,531,536,538,539,541,546,548,550,556,557,561,567,568,570,572,573,580,581,583,586,587,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,644,646,647,655,657,658,659,660,661,663,664,675,679,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 -draft_59657_00168 10,11,15,16,19,20,21,179,181,182,256,257,284,285,286,287,300,309,333,341,345,352,353,356,358,359,371,372,376,377,380,381,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,435,438,440,441,442,443,444,447,450,451,452,453,454,462,465,473,483,485,488,489,491,494,495,496,503,505,507,520,524,525,528,531,536,537,539,540,546,547,549,550,554,556,557,561,567,571,573,574,575,580,581,586,593,594,597,598,601,602,603,614,618,620,622,624,625,629,634,637,638,642,644,646,648,651,655,656,658,660,666,668,672,673,674,675,683,686,687,688 -draft_59657_00169 10,11,12,13,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 -draft_59657_00170 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 -draft_59657_00171 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 -draft_59657_00172 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,334,335,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,414,421,440,444,452,463,529,536,538,541,567,572,580,581,593,594,614,618,638,640,644,646,647,657,660,683,687,709,712 -draft_59657_00173 10,11,12,13,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,334,335,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,421,440,444,452,463,529,536,538,541,567,572,580,581,593,594,614,618,638,640,644,646,647,657,660,683,687,709,712 -draft_59657_00174 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 -draft_59657_00175 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 -draft_59657_00176 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,685,687,694 -draft_59657_00177 10,11,15,16,19,20,21,31,284,285,286,287,300,305,309,315,345,346,352,353,366,375,376,381,391,392,394,407,412,419,421,426,441,444,451,453,457,520,537,541,561,567,597,603,655,660 -draft_59657_00178 10,19,20,21,31,284,285,287,309,315,333,342,345,353,381,407,408,412,417,421,426,441,442,444,447,453,457,463,538,554,568,574,664,668,673 -draft_59657_00179 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 -draft_59657_00180 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 -draft_59657_00181 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 -draft_59657_00182 19,20,21,31,32,315,412,426,457 -draft_59657_00183 10,11,12,15,16,19,20,21,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,347,352,353,356,358,359,366,367,371,372,377,381,385,388,391,392,394,397,398,404,407,417,419,421,432,435,437,438,441,442,443,444,447,449,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,522,524,525,529,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,572,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,620,624,629,634,635,638,641,642,644,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,690,692,693,696,703,704,708 -draft_59657_00184 10,19,20,284,285,287,309,333,342,345,353,375,381,407,421,433,441,444,453,463,536,538,618 -draft_59657_00185 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,687,691 -draft_59657_00186 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,421,433,444,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,689,690,691,693,694,699,702,706 -draft_59657_00187 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702 -draft_59657_00188 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 -draft_59657_00189 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 -draft_59657_00190 10,11,12,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 -draft_59657_00191 10,11,19,20,21,284,285,287,309,333,345,353,381,407,421,441,444,453,536,580,618,638,682,687,688 -draft_59657_00192 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,688,691,692,703,709,712 -draft_59657_00193 10,15,19,20,34,284,285,286,294,300,309,345,346,350,352,354,366,369,394,409,415,458,459,460,466,529,644 -draft_59657_00194 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00195 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00196 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00197 10,11,12,13,15,19,20,21,22,34,35,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,409,415,421,440,444,452,458,459,460,466,529,536,541,580,583,593,614,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 -draft_59657_00198 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00199 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 -draft_59657_00200 10,11,12,15,16,17,19,20,179,181,182,184,185,186,256,257,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,356,359,366,367,375,376,377,378,379,380,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,438,439,440,442,443,444,450,451,452,454,465,473,483,485,488,489,494,496,500,505,507,520,524,528,529,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,614,618,622,625,629,637,638,639,644,648,655,657,658,660,664,674,675,683,684 -draft_59657_00201 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 -draft_59657_00202 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 -draft_59657_00203 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 -draft_59657_00204 10,11,12,13,15,16,17,19,20,34,179,180,181,182,186,187,193,194,200,256,258,284,285,286,294,300,306,333,334,339,341,345,346,352,354,356,357,366,371,372,377,378,384,385,391,392,393,394,415,417,431,435,438,442,447,450,458,460,465,466,471,484,491,496,503,517,521,525,529,532,533,541,546,547,548,550,553,557,565,570,571,579,583,585,586,593,596,600,601,604,608,609,612,614,619,629,630,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,709,710,711,726,747,771,789,810,834 -draft_59657_00205 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 -draft_59657_00206 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 -draft_59657_00207 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 -draft_59657_00208 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,441,442,443,444,446,447,448,450,451,452,453,454,457,463,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,538,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,580,581,582,583,586,593,594,597,602,606,613,614,615,618,622,625,629,637,638,639,640,643,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,685,687,690,691,692,693,694,702,703,706 -draft_59657_00209 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703 -draft_59657_00210 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,616,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703,704 -draft_59657_00211 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00212 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 -draft_59657_00213 10,11,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,681,685 -draft_59657_00214 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,687,691 diff --git a/processed_data/draft_59657/draft_59657_fingerprints_pubchem_isomeric_success.tsv b/processed_data/draft_59657/draft_59657_fingerprints_pubchem_isomeric_success.tsv deleted file mode 100644 index c14579e3a..000000000 --- a/processed_data/draft_59657/draft_59657_fingerprints_pubchem_isomeric_success.tsv +++ /dev/null @@ -1,150 +0,0 @@ -id bits.on -draft_59657_00004 10,11,12,15,16,19,20,21,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 -draft_59657_00007 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,375,381,408,412,421,426,441,444,453,457,463,536,538,568 -draft_59657_00008 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00009 10,11,19,20,284,285,287,309,333,334,336,342,345,353,375,381,407,421,433,441,444,453,463,536,538,580,583,618,638,681,685,709,711 -draft_59657_00010 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,582,618,640,643,664 -draft_59657_00012 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,618,638,640,643,664,682,687 -draft_59657_00013 10,11,12,13,15,16,17,19,20,21,144,149,150,179,180,181,182,184,185,186,193,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,359,366,371,372,376,377,378,379,380,381,382,385,388,390,391,392,393,394,397,400,401,404,407,417,419,421,431,435,438,439,440,441,442,443,444,447,448,450,451,452,453,454,465,471,473,483,485,488,489,491,494,496,500,503,505,507,517,520,521,524,525,528,529,531,536,537,539,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,614,618,619,622,624,625,629,634,635,637,638,641,644,646,647,648,655,657,658,660,661,665,666,669,672,673,674,675,678,679,680,681,683,684,685,686,689,691,693,694,695,696,705,708,709,710,711,717,780 -draft_59657_00014 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,381,407,408,412,421,426,441,444,453,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 -draft_59657_00015 10,11,12,15,16,17,19,20,179,181,182,184,185,186,256,257,284,285,286,287,300,309,333,340,341,342,345,346,347,352,353,356,359,366,367,375,376,377,378,379,380,382,385,388,390,391,393,394,397,400,401,404,407,417,419,421,432,438,439,440,442,443,444,450,451,452,454,462,465,473,483,485,488,489,494,496,500,505,507,520,524,528,529,531,536,537,539,540,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,612,614,618,622,625,629,637,638,639,648,655,657,658,664,674,675,683,684 -draft_59657_00017 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,433,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 -draft_59657_00018 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 -draft_59657_00021 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,432,437,438,439,442,443,444,448,449,450,451,454,457,463,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,582,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,655,657,658,660,663,664,675,681,682,683,684,685,687,691,692,694,703 -draft_59657_00022 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 -draft_59657_00023 10,11,12,13,19,20,179,183,284,285,287,309,333,334,335,345,353,375,381,407,417,421,431,435,441,442,444,447,453,491,517,525,554,557,565,574,583,600,620,641,661,665,668,672,679,680,689,697,698,709,710,711,712 -draft_59657_00026 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 -draft_59657_00027 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685 -draft_59657_00028 10,11,19,20,21,144,150,284,285,287,309,333,340,342,345,347,353,367,381,406,407,417,421,441,442,444,453,463,491,499,525,538,554,557,568,572,574,595,615,618,620,638,640,641,642,661,663,664,667,672,679,682 -draft_59657_00029 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 -draft_59657_00031 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,284,285,286,287,300,309,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,546,550,553,554,556,557,565,571,578,579,580,583,585,586,593,594,596,601,604,608,609,614,618,619,629,634,635,638,641,644,646,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,704,705,708,709,710,711,713 -draft_59657_00032 10,11,12,13,14,15,16,17,19,20,21,144,146,147,149,150,151,153,154,156,157,158,165,256,257,258,259,284,285,286,287,300,333,334,341,345,352,353,356,357,358,359,375,377,381,385,388,391,393,394,397,400,401,404,417,419,421,431,432,435,438,440,441,442,443,444,447,450,452,453,454,465,471,473,483,491,496,503,507,517,521,524,525,528,531,536,539,540,546,550,553,554,556,557,565,571,578,579,580,583,585,586,593,596,601,604,608,609,614,629,634,635,638,641,644,646,657,658,661,665,666,669,672,678,679,680,681,684,685,689,690,692,693,696,699,700,703,704,705,708,709,710,711,713 -draft_59657_00036 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 -draft_59657_00037 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00038 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00039 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00040 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00041 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00042 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00043 10,11,12,13,19,20,21,22,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00045 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 -draft_59657_00046 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,414,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,660,663,664,675,681,682,683,684,687,691,692,703,709,712 -draft_59657_00048 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,567,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,660,663,664,675,681,682,683,684,691,692,703 -draft_59657_00049 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,489,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 -draft_59657_00050 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,186,189,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,567,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,660,663,664,675,681,682,683,684,691,692,703 -draft_59657_00051 10,11,12,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 -draft_59657_00052 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 -draft_59657_00053 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,426,432,438,439,442,443,448,450,451,454,457,465,473,483,485,486,488,492,496,500,505,507,520,522,524,531,539,541,546,548,550,556,561,568,570,572,573,583,586,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,655,657,658,663,664,675,681,683,684,691,692,703 -draft_59657_00054 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,379,380,385,388,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,435,436,439,442,443,446,447,448,450,451,452,454,457,465,473,483,485,488,492,496,503,505,507,517,520,522,524,531,539,540,541,546,547,550,556,561,568,572,573,577,583,586,593,594,597,602,613,614,615,618,622,629,637,638,639,640,644,646,647,648,655,657,658,663,664,675,681,683,684,691,692,703 -draft_59657_00055 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00056 10,11,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,618,638,640,643,664,687 -draft_59657_00057 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 -draft_59657_00058 10,19,20,21,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,582,643,664 -draft_59657_00059 10,11,12,15,16,17,19,20,21,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 -draft_59657_00060 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,663,664,674,675,681,683,684,691,692,703 -draft_59657_00064 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,689,690,691,693,694,699,702,706 -draft_59657_00065 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 -draft_59657_00066 10,11,12,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,435,442,447,457,491,525,557,574,583,600,620,641,661,679 -draft_59657_00067 10,11,12,13,15,16,17,19,20,21,179,180,181,182,186,188,189,193,256,257,258,259,260,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,360,366,371,372,373,374,376,377,378,379,380,381,382,385,387,388,389,390,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,439,440,441,442,443,444,446,447,448,450,451,452,453,454,465,471,473,483,485,486,488,489,491,492,494,495,496,500,503,505,507,517,520,521,522,524,525,528,529,531,536,537,539,540,541,546,547,548,550,553,554,556,557,561,565,567,570,571,573,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,603,604,608,609,612,614,618,619,622,624,625,629,634,635,637,638,641,644,646,647,648,655,657,658,660,661,665,666,669,672,673,674,675,678,679,680,681,683,684,685,686,689,691,693,694,695,696,705,708,709,710,711,717,780 -draft_59657_00068 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,694,702 -draft_59657_00069 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,694,702 -draft_59657_00070 10,11,19,20,21,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,517,525,554,574,620,668,672,673 -draft_59657_00071 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -draft_59657_00074 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 -draft_59657_00076 10,11,12,19,20,21,31,32,284,285,287,309,315,333,334,345,347,353,367,375,408,412,417,426,431,435,442,447,457,491,525,557,574,583,600,620,641,661,679 -draft_59657_00077 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -draft_59657_00078 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 -draft_59657_00079 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,391,393,394,407,414,421,440,441,444,452,453,529,536,537,541,567,570,580,583,593,603,612,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696,703 -draft_59657_00082 10,11,12,13,15,19,20,21,22,34,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,409,421,440,441,444,452,453,459,460,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00083 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00084 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00085 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00087 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 -draft_59657_00088 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,409,421,440,441,444,452,453,459,460,529,536,537,541,567,580,583,593,603,614,638,644,646,647,657,660,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 -draft_59657_00089 10,11,12,13,15,19,20,21,144,145,179,180,186,187,193,194,284,285,286,287,300,309,333,334,335,336,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,572,580,583,593,603,614,618,638,644,646,647,657,660,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00090 10,11,12,15,16,17,19,20,21,22,31,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 -draft_59657_00091 10,11,12,15,16,17,19,20,21,22,31,32,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,300,309,315,333,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,382,385,387,388,389,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,465,473,483,485,486,488,489,492,494,495,496,500,505,507,520,522,524,528,531,536,537,539,541,546,548,550,554,556,561,567,568,570,572,573,581,583,586,593,594,597,602,603,612,613,614,615,618,622,625,629,637,638,639,640,648,655,657,658,660,663,664,674,675,681,682,683,684,691,692,703 -draft_59657_00093 10,11,19,20,21,22,31,32,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -draft_59657_00094 10,11,19,20,21,22,31,32,144,147,284,285,287,309,315,333,340,342,345,347,353,367,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -draft_59657_00096 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -draft_59657_00097 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -draft_59657_00098 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,348,353,367,368,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -draft_59657_00099 10,11,19,20,21,179,182,284,285,287,309,333,340,342,345,347,353,367,381,406,407,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -draft_59657_00101 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 -draft_59657_00102 10,11,12,15,16,17,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,440,441,442,443,444,446,447,448,450,451,452,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,603,608,609,612,614,618,637,638,641,644,646,647,655,657,658,660,666,675,681,683,684,685,686,692,696,703 -draft_59657_00103 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,338,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,685,687,691,692,694,695,703,709,711,712 -draft_59657_00104 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,682,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00106 10,11,19,20,21,22,31,32,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 -draft_59657_00107 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 -draft_59657_00108 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 -draft_59657_00109 10,11,19,20,21,22,31,179,180,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,426,457,568,572,583,618,638,640,664,680,681,682,690,691,702,783,804,825 -draft_59657_00117 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,618,644 -draft_59657_00118 10,11,15,16,17,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,376,381,391,394,407,419,421,441,444,451,453,454,488,529,536,537,567,580,583,593,618,638,644,681,684,685,692,696 -draft_59657_00119 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,581,593,594,618,638,644,683,686,687,688 -draft_59657_00120 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,581,618,638,639,644,682,687,688 -draft_59657_00122 10,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,381,394,407,414,421,441,444,453,529,536,537,567,618,644 -draft_59657_00123 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,683,685,686,691,694,695 -draft_59657_00124 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,440,441,444,452,453,529,536,537,567,580,583,593,618,638,644,681,684,685,686,692,694,695,696 -draft_59657_00125 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,376,377,380,381,388,390,391,393,394,397,400,401,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,489,491,492,496,500,503,505,507,520,522,524,528,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 -draft_59657_00126 10,11,12,13,15,19,284,285,286,287,300,333,345,352,353,375,394,417,421,435,440,442,444,447,452,491,517,525,536,557,580,583,593,600,641,644,661,679,680,684,685,689,693,697,705 -draft_59657_00127 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 -draft_59657_00128 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,711 -draft_59657_00129 10,11,12,13,19,20,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 -draft_59657_00130 10,11,12,13,19,20,21,22,144,145,179,180,182,186,187,193,194,200,284,285,287,309,333,334,335,336,340,342,345,347,348,353,367,368,375,381,406,407,421,441,444,453,463,536,538,564,568,572,580,582,583,606,611,615,618,638,640,643,662,663,664,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,712,713,777,778,798,799,819,840,861 -draft_59657_00131 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,409,421,441,444,453,459,460,536,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 -draft_59657_00132 10,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,618,664 -draft_59657_00133 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,681,685,709,710 -draft_59657_00134 10,11,15,16,19,20,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,394,407,421,441,444,453,529,536,537,567,580,583,593,618,638,644,680,681,684,685,690,693 -draft_59657_00135 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,381,407,421,441,444,453,463,536,538,568,572,580,582,618,638,640,643,664,682,687,688 -draft_59657_00136 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,421,441,444,453,508,529,536,537,567,580,587,618,638,644 -draft_59657_00137 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,366,371,372,381,385,394,407,417,421,431,435,441,442,444,447,453,471,491,517,521,525,529,536,537,553,557,565,567,571,579,580,583,585,593,596,600,604,608,609,618,619,635,638,641,644,661,665,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711 -draft_59657_00138 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 -draft_59657_00139 10,15,19,20,284,285,286,287,300,309,333,339,341,345,346,347,352,353,366,367,381,394,407,421,441,444,453,529,536,537,567,572,582,618,640,643,644 -draft_59657_00140 10,11,15,19,20,284,285,286,287,300,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,394,407,421,441,444,453,529,536,537,567,572,580,582,618,638,640,643,644 -draft_59657_00141 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,309,333,334,339,341,345,346,352,353,356,357,358,359,366,371,372,373,374,377,378,381,385,386,387,388,391,393,394,397,400,401,404,407,417,419,421,431,432,435,436,438,441,442,443,444,446,447,448,450,453,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,536,537,539,540,541,546,547,550,553,556,557,565,567,571,577,578,579,580,583,585,586,593,596,600,601,604,608,609,614,618,619,629,634,635,638,641,644,657,658,661,665,666,669,678,679,680,681,684,685,689,690,692,693,696,697,698,699,700,703,705,709,710,711,713,759,822 -draft_59657_00142 10,11,12,15,19,20,179,180,256,284,285,286,287,300,309,333,334,339,341,342,345,346,352,353,356,357,366,371,372,381,382,383,385,394,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,529,536,537,542,543,549,553,557,565,567,571,574,575,579,580,583,585,591,593,596,600,604,607,608,609,618,619,620,635,638,641,642,644,652,656,661,665,668,669,678,679,680,681,684,685,689,690,693,697,699,705,709,710,711,715,778 -draft_59657_00143 10,11,15,19,20,284,285,286,287,300,309,333,334,336,339,341,345,346,352,353,366,375,381,394,407,421,441,444,453,529,536,537,567,580,618,638,644,709 -draft_59657_00145 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 -draft_59657_00146 10,11,19,20,21,22,31,179,182,284,285,287,309,315,333,340,342,345,347,348,353,367,368,381,406,407,408,412,426,457,564,568,572,583,615,618,638,640,662,663,664,680,681,682,690,691,702 -draft_59657_00147 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,690,691,693,694,702,706 -draft_59657_00148 10,11,15,19,20,34,284,285,286,287,294,300,309,333,339,341,345,346,350,352,353,354,366,369,375,381,394,407,413,415,421,441,444,453,458,466,508,529,536,537,567,580,587,618,638,644 -draft_59657_00149 10,11,19,20,21,284,285,287,309,333,334,345,353,375,381,407,417,421,431,435,441,442,444,447,453,525,536,554,574,600,618,620,668,672,673 -draft_59657_00150 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,336,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,582,583,586,587,589,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,643,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 -draft_59657_00152 10,11,19,20,21,31,284,285,287,309,315,333,334,338,342,345,347,353,367,375,381,407,408,412,421,426,441,444,453,457,536,580,582,583,618,638,640,643,681,685,691,694,709,711 -draft_59657_00159 10,11,15,19,20,21,284,285,286,287,300,309,333,339,341,345,346,352,353,366,375,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,581,603,614,618,638,639,644,646,647,657,660,682,687,688 -draft_59657_00160 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 -draft_59657_00161 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 -draft_59657_00162 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,550,553,554,556,557,561,565,567,568,570,571,572,573,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,622,624,625,629,634,635,637,638,639,640,641,655,657,658,660,661,663,664,665,666,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 -draft_59657_00163 10,11,12,13,15,16,17,19,20,21,22,23,31,32,144,146,147,151,154,158,161,179,181,182,184,185,186,256,257,258,259,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,358,359,360,366,367,374,376,377,378,379,380,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,438,439,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,486,488,491,492,496,500,503,505,507,517,520,522,524,531,536,539,541,546,548,550,554,556,557,561,567,568,570,572,573,580,583,586,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 -draft_59657_00165 10,11,12,13,15,16,17,19,20,21,22,31,32,144,146,147,151,154,158,161,179,181,182,186,188,189,256,257,258,259,260,261,284,285,286,287,300,309,315,333,334,340,341,342,345,346,347,352,353,356,357,358,359,360,366,367,371,372,373,374,376,377,378,379,380,381,385,387,388,389,390,391,392,394,397,398,404,406,407,408,412,417,419,421,426,431,432,435,436,438,439,441,442,443,444,446,447,448,450,451,453,454,457,465,471,473,483,485,486,488,491,492,494,496,500,503,505,507,517,520,521,522,524,525,531,536,539,540,541,546,547,548,549,550,553,554,556,557,561,565,567,568,570,571,572,573,574,575,577,578,579,580,581,583,585,586,593,594,596,597,598,600,601,602,604,608,609,612,613,614,615,618,619,620,622,624,625,629,634,635,637,638,639,640,641,642,655,656,657,658,660,661,663,664,665,666,668,669,672,673,674,675,678,679,681,682,683,684,685,691,692,696,703,709,710 -draft_59657_00167 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,435,438,439,440,442,443,444,447,448,450,451,452,454,457,463,465,473,483,485,486,488,491,492,496,500,505,507,508,517,520,522,524,525,529,531,536,538,539,541,546,548,550,556,557,561,567,568,570,572,573,580,581,583,586,587,593,594,597,600,602,612,613,614,615,618,622,629,637,638,639,640,641,644,646,647,655,657,658,659,660,661,663,664,675,679,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 -draft_59657_00171 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 -draft_59657_00172 10,11,12,15,16,19,20,21,34,284,285,286,287,294,300,309,333,334,335,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,414,421,440,444,452,463,529,536,538,541,567,572,580,581,593,594,614,618,638,640,644,646,647,657,660,683,687,709,712 -draft_59657_00173 10,11,12,13,15,16,17,19,20,21,22,34,35,284,285,286,287,294,300,309,333,334,335,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,421,440,444,452,463,529,536,538,541,567,572,580,581,593,594,614,618,638,640,644,646,647,657,660,683,687,709,712 -draft_59657_00174 10,11,12,15,19,20,21,284,285,286,287,300,309,333,334,335,340,342,345,346,347,352,353,366,367,375,381,391,393,394,407,421,440,441,444,452,453,463,529,536,538,541,567,572,580,581,593,614,618,638,639,640,644,646,647,657,660,683,687,709,712 -draft_59657_00175 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 -draft_59657_00176 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,437,444,449,457,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,685,687,694 -draft_59657_00177 10,11,15,16,19,20,21,31,284,285,286,287,300,305,309,315,345,346,352,353,366,375,376,381,391,392,394,407,412,419,421,426,441,444,451,453,457,520,537,541,561,567,597,603,655,660 -draft_59657_00179 10,15,19,20,21,31,284,285,286,287,300,309,315,333,339,341,345,346,347,352,353,366,367,381,394,407,408,412,421,426,441,444,453,457,529,536,537,567,582,618,640,643,644 -draft_59657_00180 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,691,692,703,709,712 -draft_59657_00181 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,440,441,444,452,453,529,536,537,541,567,580,583,593,603,614,618,638,644,646,647,657,660,681,684,685,686,692,694,695,696 -draft_59657_00183 10,11,12,15,16,19,20,21,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,347,352,353,356,358,359,366,367,371,372,377,381,385,388,391,392,394,397,398,404,407,417,419,421,432,435,437,438,441,442,443,444,447,449,450,453,454,462,465,471,473,483,491,494,495,496,503,507,517,521,522,524,525,529,531,536,537,539,540,541,546,547,549,550,553,554,556,557,565,567,571,572,574,575,577,578,579,580,583,585,586,593,596,598,600,601,603,604,608,609,614,618,620,624,629,634,635,638,641,642,644,656,657,658,660,661,665,666,668,669,672,673,678,679,680,681,684,685,690,692,693,696,703,704,708 -draft_59657_00185 10,11,19,20,21,22,31,284,285,287,309,315,333,340,342,345,347,353,367,407,408,412,421,426,433,444,457,463,536,538,568,572,580,582,583,618,638,640,643,664,681,682,687,691 -draft_59657_00186 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,421,433,444,463,536,538,568,572,580,582,583,618,638,640,643,664,680,681,682,685,687,689,690,691,693,694,699,702,706 -draft_59657_00187 10,11,19,20,21,284,285,287,309,333,340,342,345,347,353,367,407,568,572,583,618,638,640,664,680,681,682,690,691,702 -draft_59657_00189 10,11,12,13,14,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,442,443,444,448,450,451,452,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,680,681,682,683,684,685,687,689,691,692,693,697,703,705,709,712 -draft_59657_00192 10,11,12,13,15,16,17,19,20,21,22,23,31,32,34,144,146,147,151,154,179,181,182,256,257,258,259,284,285,286,287,294,300,309,315,333,334,335,340,341,342,345,346,347,350,352,353,354,356,358,359,360,366,367,369,374,375,376,377,378,379,380,381,385,387,388,389,390,391,392,393,394,397,398,404,406,407,408,412,413,417,419,421,426,432,438,439,440,441,442,443,444,448,450,451,452,453,454,457,463,465,473,483,485,486,488,492,496,500,505,507,508,520,522,524,529,531,536,538,539,541,546,548,550,556,561,567,568,570,572,573,580,581,583,586,587,593,594,597,602,612,613,614,615,618,622,629,637,638,639,640,644,646,647,655,657,658,659,660,663,664,675,681,682,683,684,687,688,691,692,703,709,712 -draft_59657_00194 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00195 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00196 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00197 10,11,12,13,15,19,20,21,22,34,35,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,409,415,421,440,444,452,458,459,460,466,529,536,541,580,583,593,614,638,644,646,647,657,680,681,684,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,840,861 -draft_59657_00198 10,11,12,13,15,19,20,21,34,144,145,179,180,186,187,193,194,284,285,286,287,294,300,309,333,334,335,336,340,342,345,346,347,350,352,353,354,366,367,369,375,391,393,394,407,409,415,421,440,444,452,458,459,460,466,529,536,541,572,580,583,593,614,618,638,644,646,647,657,680,681,684,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00199 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 -draft_59657_00201 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 -draft_59657_00203 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,334,340,342,345,346,347,352,353,356,357,359,366,367,371,373,374,375,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,431,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,505,507,520,522,524,528,531,536,539,541,546,550,554,556,561,568,572,573,577,581,583,586,593,594,597,600,602,613,614,615,618,622,625,629,637,638,639,640,646,647,648,651,655,657,658,663,664,673,674,675,681,683,684,691,692,703 -draft_59657_00205 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 -draft_59657_00206 10,11,12,15,16,19,20,21,22,31,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 -draft_59657_00208 10,11,12,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,441,442,443,444,446,447,448,450,451,452,453,454,457,463,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,538,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,580,581,582,583,586,593,594,597,602,606,613,614,615,618,622,625,629,637,638,639,640,643,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,685,687,690,691,692,693,694,702,703,706 -draft_59657_00210 10,11,12,13,15,16,19,20,21,22,23,31,32,144,147,179,181,182,186,189,256,257,284,285,286,287,300,309,315,333,339,340,341,342,345,346,347,348,352,353,356,359,366,367,368,371,372,373,374,375,376,377,380,381,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,529,531,536,539,540,541,546,547,550,554,556,561,564,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,616,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,662,663,664,673,674,675,680,681,682,683,684,690,691,692,702,703,704 -draft_59657_00211 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 -draft_59657_00212 10,11,12,15,16,19,20,21,22,31,32,144,147,179,181,182,256,257,284,285,286,287,300,309,315,333,340,342,345,346,347,352,353,356,359,366,367,371,372,373,374,376,377,380,382,385,388,390,391,392,393,394,397,398,400,401,404,406,407,408,412,417,419,421,426,435,436,440,442,443,444,446,447,448,450,451,452,454,457,465,473,483,485,488,489,492,494,496,503,505,507,517,520,522,524,528,531,536,539,540,541,546,547,550,554,556,561,567,568,572,573,577,581,583,586,593,594,597,602,613,614,615,618,622,625,629,637,638,639,640,644,646,647,648,651,655,657,658,660,663,664,673,674,675,681,682,683,684,691,692,703 diff --git a/processed_data/draft_59657/draft_59657_info.tsv b/processed_data/draft_59657/draft_59657_info.tsv deleted file mode 100644 index 0a3d4156e..000000000 --- a/processed_data/draft_59657/draft_59657_info.tsv +++ /dev/null @@ -1,2 +0,0 @@ -id url source comment authors name missing information method.type -draft_59657 S. De Craemer, A. Schurmans, B. Ghesquière Ion Pairing C18 HSS T3 RP diff --git a/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv b/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv deleted file mode 100644 index 71831aae8..000000000 --- a/processed_data/draft_59657/draft_59657_rtdata_canonical_success.tsv +++ /dev/null @@ -1,215 +0,0 @@ -id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment -draft_59657_00001 1-(malonylamino)cyclopropane-1-carboxylic acid C7H9NO5 14.55 C1CC1(C(=O)O)NC(=O)CC(=O)O InChI=1S/C7H9NO5/c9-4(3-5(10)11)8-7(1-2-7)6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13) QXOQNNAWFUXKMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00002 1-Aminocyclopropanecarboxylic acid C4H7NO2 1.54 C1CC1(C(=O)O)N InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) PAJPWUMXBYXFCZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00003 2,3-dihydroxybenzoic acid C7H6O4 14.29 C1=CC(=C(C(=C1)O)O)C(=O)O InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) GLDQAMYCGOIJDV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) Salicylic acid and derivatives (CHEMONTID:0000487) -draft_59657_00004 2'-Deoxycytidine 5'-monophosphate C9H14N3O7P 10.95 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17) NCMVOABPESMRCP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) -draft_59657_00005 2-Phosphoglyceric-acid C3H7O7P 15.841 C(C(C(=O)O)OP(=O)(O)O)O InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) GXIURPTVHJPJLF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) -draft_59657_00006 2-phosphoglycolic acid C2H5O6P 2.73 C(C(=O)O)OP(=O)(O)O InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7) ASCFNMCAHFUBCO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Alkyl phosphates (CHEMONTID:0003457) Monoalkyl phosphates (CHEMONTID:0003458) -draft_59657_00007 2-phospholactic acid C3H7O6P 17.173 CC(C(=O)[O-])OP(=O)(O)[O-] InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-2 CSZRNWHGZPKNKY-UHFFFAOYSA-L -draft_59657_00008 3alpha,7alpha,12alpha-Trihydroxycholestanoic acid C27H46O5 30.47 CC(CCCC(C)C(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32) CNWPIIOQKZNXBB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) -draft_59657_00009 3-Methyl-2-oxovaleric acid C6H10O3 17.68 CCC(C)C(=O)C(=O)O InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) JVQYSWDUAOAHFM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) -draft_59657_00010 3-Phosphoglyceric-acid C3H7O7P 17.08 C(C(C(=O)O)O)OP(=O)(O)O InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) OSJPPGNTCRNQQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) -draft_59657_00011 4-Hydroxyproline C5H9NO3 1.51 C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) PMMYEEVYMWASQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00012 4-phosphoerythronic acid C4H9O8P 16.799 C(C(C(C(=O)O)O)O)OP(=O)(O)O InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11) ZCZXOHUILRHRQJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00013 5,10-Methenyltetrahydrofolic acid C20H21N7O6 10.78 C1C2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1 MEANFMOQMXYMCT-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Tetrahydropteroic acids and derivatives (CHEMONTID:0003042) Tetrahydrofolic acids and derivatives (CHEMONTID:0002618) -draft_59657_00014 6-Phosphogluconic-acid C6H13O10P 15.778 C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15) BIRSGZKFKXLSJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00015 7,8-Dihydro-L-biopterin (BH2) C9H13N5O3 1.66 CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17) FEMXZDUTFRTWPE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Biopterins and derivatives (CHEMONTID:0001651) NA (NA) -draft_59657_00016 Acetoacetic acid C4H6O3 10.4 CC(=O)CC(=O)O InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7) WDJHALXBUFZDSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) -draft_59657_00017 Acetoacetyl-CoA C25H40N7O18P3S 22.23 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41) OJFDKHTZOUZBOS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) 3-oxo-acyl CoAs (CHEMONTID:0001328) -draft_59657_00018 Acetyl-CoA C23H38N7O17P3S 24.232 CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38) ZSLZBFCDCINBPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) -draft_59657_00019 Aconitic acid (cis and/or trans) C6H6O6 18.604 C(C(=CC(=O)O)C(=O)O)C(=O)O InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12) GTZCVFVGUGFEME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) -draft_59657_00020 Adenosine 2',3'-cyclic phosphate C10H12N5O6P 12.16 C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) KMYWVDDIPVNLME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 2',3'-cyclic purine nucleotides (CHEMONTID:0001494) NA (NA) -draft_59657_00021 Adenosine diphosphate ribose C15H23N5O14P2 15.65 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(C=O)O)O)O)O)O)N InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h1,4-8,10-12,15,22-26H,2-3H2,(H,27,28)(H,29,30)(H2,16,17,18) PWJFNRJRHXWEPT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) -draft_59657_00022 ADP C10H15N5O10P2 17.859 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20) XTWYTFMLZFPYCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) -draft_59657_00023 All-trans-Retinoic acid C20H28O2 31.5 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22) SHGAZHPCJJPHSC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Retinoids (CHEMONTID:0001606) NA (NA) NA (NA) -draft_59657_00024 alpha-Ketoglutaric acid C5H6O5 15.292 C(CC(=O)O)C(=O)C(=O)O InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) KPGXRSRHYNQIFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Gamma-keto acids and derivatives (CHEMONTID:0001115) NA (NA) NA (NA) -draft_59657_00025 Alpha-Ketoisovaleric acid C5H8O3 12.77 CC(C)C(=O)C(=O)O InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) QHKABHOOEWYVLI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) -draft_59657_00026 AMP C10H14N5O7P 13.232 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20) UDMBCSSLTHHNCD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) -draft_59657_00027 Arachidonic-acid C20H32O2 30.93 CCCCCC=CCC=CCC=CCC=CCCCC(=O)O InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22) YZXBAPSDXZZRGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) -draft_59657_00028 Ascorbic acid C6H8O6 13.92 C(C(C1C(=C(C(=O)O1)O)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 CIWBSHSKHKDKBQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) -draft_59657_00029 ATP C10H16N5O13P3 20.325 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20) ZKHQWZAMYRWXGA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) -draft_59657_00030 Beta-Alanine C3H7NO2 1.37 C(CN)C(=O)O InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) UCMIRNVEIXFBKS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) -draft_59657_00031 Bilirubin C33H36N4O6 28.3 CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41) BPYKTIZUTYGOLE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Bilirubins (CHEMONTID:0001593) NA (NA) NA (NA) -draft_59657_00032 Biliverdin C33H34N4O6 31.8 CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)[O-])NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)[O-] InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/p-2 RCNSAJSGRJSBKK-UHFFFAOYSA-L Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Bilirubins (CHEMONTID:0001593) NA (NA) NA (NA) -draft_59657_00033 Capric-acid C10H20O2 28.18 CCCCCCCCCC(=O)O InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) GHVNFZFCNZKVNT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) -draft_59657_00034 Caproic-acid C6H12O2 21.26 CCCCCC(=O)O InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) FUZZWVXGSFPDMH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) -draft_59657_00035 Caprylic-acid C8H16O2 25.82 CCCCCCCC(=O)O InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) WWZKQHOCKIZLMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) -draft_59657_00036 CDP C9H15N3O11P2 16.443 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18) ZWIADYZPOWUWEW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) -draft_59657_00037 Chenodeoxycholic acid 3-B-D-Glucuronide C30H48O10 28 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O)C InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38) GDNGOAUIUTXUES-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) -draft_59657_00038 chenodeoxycholic acid 3-sulfate C24H40O7S 28.14 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)C InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30) WHMOBEGYTDWMIG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) -draft_59657_00039 deoxycholic acid 3-sulfate C24H40O7S 28.14 CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)O)C InChI=1S/C24H40O7S/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30) ARGCPGOJOKCMSW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) -draft_59657_00040 Chenodeoxycholic acid C24H40O4 29.6 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) RUDATBOHQWOJDD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) -draft_59657_00041 Deoxycholic acid C24H40O4 29.6 CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28) KXGVEGMKQFWNSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) -draft_59657_00042 Cholic acid C24H40O5 28.89 CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) BHQCQFFYRZLCQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) -draft_59657_00043 Cholic acid 3-sulfate C24H40O8S 27.3 CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)O)C InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(32-33(29,30)31)10-14(23)11-19(22)25/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31) AUVYDCOKXDDYKR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) -draft_59657_00044 Citric-acid C6H8O7 17.223 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KRKNYBCHXYNGOX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) -draft_59657_00045 CMP C9H14N3O8P 10.447 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18) IERHLVCPSMICTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) -draft_59657_00046 Coenzyme-A C21H36N7O16P3S 23.929 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35) RGJOEKWQDUBAIZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside bisphosphates (CHEMONTID:0000026) Purine ribonucleoside 3',5'-bisphosphates (CHEMONTID:0002209) -draft_59657_00047 Creatine C4H9N3O2 1.6 CN(CC(=O)O)C(=N)N InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) CVSVTCORWBXHQV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00048 CTP C9H16N3O14P3 19.202 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4 PCDQPRRSZKQHHS-UHFFFAOYSA-J Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) -draft_59657_00049 cyclic adenosine diphosphate-ribose C15H21N5O13P2 8.66 C1C2C(C(C(O2)N3C=NC4=C3N=CN(C4=N)C5C(C(C(O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28) BQOHYSXSASDCEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) -draft_59657_00050 cyclic AMP C10H12N5O6P 12.96 C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) IVOMOUWHDPKRLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) -draft_59657_00051 Cysteineglutathione disulfide C13H22N4O8S2 7.51 C(CC(=O)NC(CSSCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25) BNRXZEPOHPEEAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) -draft_59657_00052 dAMP C10H14N5O6P 13.13 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) KHWCHTKSEGGWEX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) -draft_59657_00053 DATP C10H16N5O12P3 21.38 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19) SUYVUBYJARFZHO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) -draft_59657_00054 DCTP C9H16N3O13P3 19.9 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17) RGWHQCVHVJXOKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) -draft_59657_00055 Deoxycholic acid 3-glucuronide C30H48O10 28.02 CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O)C InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38) NNEIBJNHWVDJBA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) -draft_59657_00056 D-Erythrose-4-phosphate C4H9O7P 10.144 C(C(C(C=O)O)O)OP(=O)(O)O InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10) NGHMDNPXVRFFGS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00057 D-Gluconic acid C6H12O7 8.568 C(C(C(C(C(C(=O)O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) RGHNJXZEOKUKBD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Medium-chain hydroxy acids and derivatives (CHEMONTID:0000299) NA (NA) NA (NA) -draft_59657_00058 D-Glyceraldehyde-3-phosphate C3H7O6P 9.933 C(C(C=O)O)OP(=O)(O)O InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8) LXJXRIRHZLFYRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00059 dGMP C10H14N5O7P 11.64 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17) LTFMZDNNPPEQNG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) -draft_59657_00060 DGTP C10H16N5O13P3 20.77 C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17) HAAZLUGHYHWQIW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) -draft_59657_00061 Dihydroxyacetone-phosphate C3H7O6P 11.015 C(C(=O)COP(=O)(O)O)O InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) GNGACRATGGDKBX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00062 Dimethylsulfoxide C2H6SO 1.87 CS(=O)C InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Sulfoxides (CHEMONTID:0000491) NA (NA) NA (NA) NA (NA) -draft_59657_00063 DL-2-Hydroxyglutaric acid C5H8O5 15.759 C(CC(=O)O)C(C(=O)O)O InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10) HWXBTNAVRSUOJR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Short-chain hydroxy acids and derivatives (CHEMONTID:0000266) NA (NA) NA (NA) -draft_59657_00064 D-Sedoheptulose-7-phosphate C7H15O10P 10.34 C(C(C(C(C(C(=O)CO)O)O)O)O)OP(=O)([O-])[O-] InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/p-2 JDTUMPKOJBQPKX-UHFFFAOYSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00065 DUTP C9H15N2O14P3 20.76 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17) AHCYMLUZIRLXAA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) -draft_59657_00066 Farnesyl-pyrophosphate C15H28O7P2 27.97 CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18) VWFJDQUYCIWHTN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) NA (NA) NA (NA) -draft_59657_00067 Folic acid C19H19N7O6 16.48 C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) OVBPIULPVIDEAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Pteroic acids and derivatives (CHEMONTID:0001228) Folic acids and derivatives (CHEMONTID:0000255) -draft_59657_00068 Fructose-1-phosphate C6H13O9P 10 C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14) ZKLLSNQJRLJIGT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00069 Fructose-6-phosphate C6H13O9P 9.09 C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14) GSXOAOHZAIYLCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) -draft_59657_00070 Fumaric-acid C4H4O4 15.493 C(=CC(=O)O)C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8) VZCYOOQTPOCHFL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) -draft_59657_00071 Galactose-1-phosphate C6H13O9P 9.03 C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13) HXXFSFRBOHSIMQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00072 Galactose-6-phosphate C6H13O9P 8.59 C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14) VFRROHXSMXFLSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00073 Gamma-Aminobutyric acid C4H9NO2 1.28 C(CC(=O)O)CN InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) BTCSSZJGUNDROE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) -draft_59657_00074 GDP C10H15N5O11P2 16.641 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18) QGWNDRXFNXRZMB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) -draft_59657_00075 Gentisic acid C7H6O4 14.29 C1=CC(=C(C=C1O)C(=O)O)O InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) WXTMDXOMEHJXQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) -draft_59657_00076 Geranyl-pyrophosphate C10H20O7P2 25.62 CC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13) GVVPGTZRZFNKDS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Isoprenoid phosphates (CHEMONTID:0001311) NA (NA) NA (NA) -draft_59657_00077 Glucose-1-phosphate C6H13O9P 9.25 C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13) HXXFSFRBOHSIMQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00078 Glucose-6-phosphate C6H13O9P 8.71 C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14) VFRROHXSMXFLSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00079 Glutathione C10H17N3O6S 9.998 C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19) RWSXRVCMGQZWBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) -draft_59657_00080 Glycerol-3-phosphate C3H9O6P 9.708 C(C(COP(=O)(O)O)O)O InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) AWUCVROLDVIAJX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphates (CHEMONTID:0002214) NA (NA) NA (NA) -draft_59657_00081 Glycine C2H5NO2 1.43 C(C(=O)O)N InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) DHMQDGOQFOQNFH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00082 Glycochenodeoxycholic acid 3-sulfate C26H43NO8S 26.86 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)C InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34) DKXXSIJHWWVNMO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) -draft_59657_00083 Glycochenodeoxycholic acid C26H43NO5 28.58 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32) GHCZAUBVMUEKKP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) -draft_59657_00084 Glycodeoxycholic Acid C26H43NO5 28.58 CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32) WVULKSPCQVQLCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) -draft_59657_00085 Glycocholic acid C26H43NO6 27.69 CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33) RFDAIACWWDREDC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) -draft_59657_00086 Glycocholic acid 3-sulfate C26H43NO9S 26.17 CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)O)C InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(36-37(33,34)35)10-15(25)11-20(24)28/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35) ZXUWKFXQTSOVDY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) -draft_59657_00087 Glycolithocholic acid C26H43NO4 29.53 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31) XBSQTYHEGZTYJE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) -draft_59657_00088 Glycolithocholic acid 3-sulfate C26H43NO7S 27.58 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33) FHXBAFXQVZOILS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) -draft_59657_00089 Glycoursodeoxycholic Acid C26H43NO5 26.65 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32) GHCZAUBVMUEKKP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) -draft_59657_00090 GMP C10H14N5O8P 12.002 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18) RQFCJASXJCIDSX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) -draft_59657_00091 GTP C10H16N5O14P3 18.828 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18) XKMLYUALXHKNFT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) -draft_59657_00092 Heptanoic acid C7H14O2 23.78 CCCCCCC(=O)O InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) MNWFXJYAOYHMED-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) -draft_59657_00093 Glucose 1,6 bisphosphate C6H14O12P2 18.367 C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15) RWHOZGRAXYWRNX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) -draft_59657_00094 Fructose 1,6 bisphosphate C6H14O12P2 18.367 C(C1C(C(C(O1)(COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-] InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4 RNBGYGVWRKECFJ-UHFFFAOYSA-J Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) -draft_59657_00095 myo-inositol C6H12O6 1.439 C1(C(C(C(C(C1O)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H CDAISMWEOUEBRE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) Cyclohexanols (CHEMONTID:0002647) -draft_59657_00096 glucose C6H12O6 1.439 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) -draft_59657_00097 mannose C6H12O6 1.439 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) -draft_59657_00098 galactose C6H12O6 1.439 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) -draft_59657_00099 fructose C6H12O6 1.439 C1C(C(C(C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 LKDRXBCSQODPBY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) -draft_59657_00100 Hexose C6H12O6 10.291 C(C1C(C(C(C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 WQZGKKKJIJFFOK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) -draft_59657_00101 Inositol-phosphate C6H13O9P 10.291 C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14) INAPMGSXUVUWAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) -draft_59657_00102 Homocarnosine C10H16N4O3 1.04 C1=C(NC=N1)CC(C(=O)O)NC(=O)CCCN InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17) CCLQKVKJOGVQLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00103 HMG-CoA C27H44N7O20P3S 22.83 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45) CABVTRNMFUVUDM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) 3-hydroxyacyl CoAs (CHEMONTID:0002960) -draft_59657_00104 Hyodeoxycholic acid C24H40O4 28.22 CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28) DGABKXLVXPYZII-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) -draft_59657_00105 Indole-3-propionic acid C11H11NO2 20.36 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) GOLXRNDWAUTYKT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) -draft_59657_00106 inositol 1,4,5-trisphosphate C6H15O15P3 21.47 C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18) MMWCIQZXVOZEGG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) -draft_59657_00107 Inositol-1-phosphate C6H13O9P 8.85 C1(C(C(C(C(C1O)O)OP(=O)([O-])[O-])O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2 INAPMGSXUVUWAF-UHFFFAOYSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) -draft_59657_00108 Inositol-3-phosphate C6H13O9P 10.61 C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14) INAPMGSXUVUWAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) -draft_59657_00109 Inositol-4-phosphate C6H13O9P 8.86 C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14) INAPMGSXUVUWAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) -draft_59657_00110 Isocitric-acid C6H8O7 17.822 C(C(C(C(=O)O)O)C(=O)O)C(=O)O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) ODBLHEXUDAPZAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Tricarboxylic acids and derivatives (CHEMONTID:0001986) NA (NA) NA (NA) -draft_59657_00111 Isopentenyl-pyrophosphate C5H12O7P2 21.95 CC(=C)CCOP(=O)(O)OP(=O)(O)O InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8) NUHSROFQTUXZQQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Isoprenoid phosphates (CHEMONTID:0001311) NA (NA) NA (NA) -draft_59657_00112 dimethylallyl-pyrophosphate C5H12O7P2 21.95 CC(=CCOP(=O)(O)OP(=O)(O)O)C InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8) CBIDRCWHNCKSTO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Isoprenoid phosphates (CHEMONTID:0001311) NA (NA) NA (NA) -draft_59657_00113 Isovaleric acid C5H10O2 16.42 CC(C)CC(=O)O InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) GWYFCOCPABKNJV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) -draft_59657_00114 Itaconic-acid C5H6O4 14.6 C=C(CC(=O)O)C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) LVHBHZANLOWSRM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) NA (NA) -draft_59657_00115 Ketoleucine C6H10O3 18.31 CC(C)CC(=O)C(=O)O InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) BKAJNAXTPSGJCU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) -draft_59657_00116 4-(Methylthio)-2-oxobutyric acid C5H8O3S 14.7 CSCCC(=O)C(=O)O InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8) SXFSQZDSUWACKX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Thia fatty acids (CHEMONTID:0001423) NA (NA) -draft_59657_00117 L-Alanine C3H7NO2 1.6 CC(C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) QNAYBMKLOCPYGJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00118 L-Arginine C6H14N4O2 1.18 C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) ODKSFYDXXFIFQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00119 L-Asparagine C4H8N2O3 1.48 C(C(C(=O)O)N)C(=O)N InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) DCXYFEDJOCDNAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00120 L-Aspartic-acid C4H7NO4 7.087 C(C(C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) CKLJMWTZIZZHCS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00121 Lauric-acid C12H24O2 29.76 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) POULHZVOKOAJMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) -draft_59657_00122 L-Cysteine C3H7NO2S 1.41 C(C(C(=O)O)N)S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) XUJNEKJLAYXESH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00123 L-Glutamic-acid C5H9NO4 6.663 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) WHUUTDBJXJRKMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00124 L-Glutamine C5H10N2O3 1.51 C(CC(=O)N)C(C(=O)O)N InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) ZDXPYRJPNDTMRX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00125 L-Histidine C6H9N3O2 1.3 C1=C(NC=N1)CC(C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) HNDVDQJCIGZPNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00126 Linoleamide C18H33NO 31.67 CCCCCC=CCC=CCCCCCCCC(=O)N InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20) SFIHQZFZMWZOJV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboximidic acids and derivatives (CHEMONTID:0002285) Carboximidic acids (CHEMONTID:0002484) NA (NA) NA (NA) -draft_59657_00127 Linoleic acid C18H32O2 33.105 CCCCCC=CCC=CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20) OYHQOLUKZRVURQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Lineolic acids and derivatives (CHEMONTID:0000504) NA (NA) NA (NA) -draft_59657_00128 L-Isoleucine C6H13NO2 3.09 CCC(C)C(C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) AGPKZVBTJJNPAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) removed another doublet entry -draft_59657_00129 Lithocholic acid C24H40O3 30.82 CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27) SMEROWZSTRWXGI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) -draft_59657_00130 Lithocholic acid 3-O-Glucuronide C30H48O9 28.65 CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37) GIQXKAXWRLHLDD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) -draft_59657_00131 Lithocholic acid 3-sulfate C24H40O6S 28.79 CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29) AXDXVEYHEODSPN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) NA (NA) NA (NA) -draft_59657_00132 L-Lactic-acid C3H6O3 9.333 CC(C(=O)O)O InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) JVTAAEKCZFNVCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) -draft_59657_00133 L-Leucine C6H13NO2 3.36 CC(C)CC(C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) ROHFNLRQFUQHCH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00134 L-Lysine C6H14N2O2 1.13 C(CCN)CC(C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) KDXKERNSBIXSRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00135 L-Malic-acid C4H6O5 14.74 C(C(C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) BJEPYKJPYRNKOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) -draft_59657_00136 L-Methionine C5H11NO2S 2.044 CSCCC(C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) FFEARJCKVFRZRR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00137 L-Phenylalanine C9H11NO2 6.346 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) COLNVLDHVKWLRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00138 L-Proline C5H9NO2 1.62 C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) ONIBWKKTOPOVIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00139 L-Serine C3H7NO3 1.48 C(C(C(=O)O)N)O InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) MTCFGRXMJLQNBG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00140 L-Threonine C4H9NO3 1.52 CC(C(C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) AYFVYJQAPQTCCC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00141 L-Tryptophan C11H12N2O2 9.331 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) -draft_59657_00142 L-Tyrosine C9H11NO3 1.73 C1=CC(=CC=C1CC(C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) OUYCCCASQSFEME-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00143 L-Valine C5H11NO2 1.62 CC(C)C(C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) KZSNJWFQEVHDMF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00144 Malonate C3H4O4 13.62 C(C(=O)O)C(=O)O InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) OFOBLEOULBTSOW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) -draft_59657_00145 Malonyl-CoA C24H38N7O19P3S 22.71 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41) LTYOQGRJFJAKNA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) -draft_59657_00146 Mannose-1-phosphate C6H13O9P 9.13 C(C1C(C(C(C(O1)OP(=O)([O-])[O-])O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2 HXXFSFRBOHSIMQ-UHFFFAOYSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00147 Mannose-6-phosphate C6H13O9P 8.88 C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14) VFRROHXSMXFLSN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00148 Methionine-sulfoxide C5H11NO3S 1.51 CS(=O)CCC(C(=O)O)N InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) QEFRNWWLZKMPFJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00149 Methylfumarate C5H6O4 12.6 CC(=CC(=O)O)C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9) HNEGQIOMVPPMNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) -draft_59657_00150 MethylMalonyl-CoA C25H40N7O19P3S 22.8 CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42) MZFOKIKEPGUZEN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) -draft_59657_00151 Mevalonate C6O4H12 10.5 CC(CCO)(CC(=O)[O-])O InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1 KJTLQQUUPVSXIM-UHFFFAOYSA-M Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) -draft_59657_00152 Mevalonate-5-phosphate C6H13O7P 15.3 CC(CCOP(=O)(O)O)(CC(=O)O)O InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12) OKZYCXHTTZZYSK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Alkyl phosphates (CHEMONTID:0003457) Monoalkyl phosphates (CHEMONTID:0003458) -draft_59657_00153 Mevalonate-pyrophosphate C6H14O10P2 19.21 CC(CCOP(=O)(O)OP(=O)(O)O)(CC(=O)[O-])O InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/p-1 SIGQQUBJQXSAMW-UHFFFAOYSA-M Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organic oxoanionic compounds (CHEMONTID:0000463) Organic pyrophosphates (CHEMONTID:0001804) NA (NA) NA (NA) -draft_59657_00154 Mevalonic acid C6H12O4 10.5 CC(CCO)(CC(=O)O)O InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9) KJTLQQUUPVSXIM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Hydroxy fatty acids (CHEMONTID:0000341) NA (NA) -draft_59657_00155 Myristic acid d27 C14H28O2 30.281 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2 TUNFSRHWOTWDNC-RZVOLPTOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) -draft_59657_00156 Myristic-acid C14H28O2 32.512 CCCCCCCCCCCCCC(=O)O InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) TUNFSRHWOTWDNC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) -draft_59657_00157 N-(5-hydro-5-methyl-4-imidazolon-2-yl)-ornithine C9H16N4O3 1.4 CC1C(=O)NC(=NCCCC(C(=O)O)N)N1 InChI=1S/C9H16N4O3/c1-5-7(14)13-9(12-5)11-4-2-3-6(10)8(15)16/h5-6H,2-4,10H2,1H3,(H,15,16)(H2,11,12,13,14) KGQMQNPFMOBJCY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00158 N-Carboxymethyllysine C8H16N2O4 1.39 C(CCN)CC(C(=O)O)NCC(=O)O InChI=1S/C8H16N2O4/c9-4-2-1-3-6(8(13)14)10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14) OQVOZFPJUCUPLW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00159 N-acetyl aspartate C6H9NO5 15.973 CC(=O)NC(CC(=O)O)C(=O)O InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12) OTCCIMWXFLJLIA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00160 Nicotinamide Adenine Dinucleotide C21H27N7O14P2 10.78 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37) BAWFJGJZGIEFAR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) -draft_59657_00161 NADH C21H29N7O14P2 18.171 C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25) BOPGDPNILDQYTO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) -draft_59657_00162 NADP C21H28N7O17P3 17.985 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39) XJLXINKUBYWONI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) -draft_59657_00163 NADPH C21H30N7O17P3 22.786 C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35) ACFIXJIJDZMPPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) -draft_59657_00164 DL-3-Hydroxybutyric acid C4H8O3 9.76 CC(CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) WHBMMWSBFZVSSR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) -draft_59657_00165 Nicotinic acid adenine dinucleotide C21H26N6O15P2 14.7 C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1 SENPVEZBRZQVST-UHFFFAOYSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) -draft_59657_00166 Nonanoic acid C9H18O2 27.12 CCCCCCCCC(=O)O InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) FBUKVWPVBMHYJY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) -draft_59657_00167 Oleoyl-CoA C39H68N7O17P3S 29.7 CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54) XDUHQPOXLUAVEE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) -draft_59657_00168 Orotic acid C5H4N2O4 10.486 C1=C(NC(=O)NC1=O)C(=O)O InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) PXQPEWDEAKTCGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Diazines (CHEMONTID:0001346) Pyrimidines and pyrimidine derivatives (CHEMONTID:0000075) Pyrimidinecarboxylic acids and derivatives (CHEMONTID:0001319) Pyrimidinecarboxylic acids (CHEMONTID:0002415) -draft_59657_00169 Oxiglutathione C20H32N6O12S2 14.905 C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38) YPZRWBKMTBYPTK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) -draft_59657_00170 Palmitic-acid C16H32O2 31.692 CCCCCCCCCCCCCCCC(=O)O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) IPCSVZSSVZVIGE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) -draft_59657_00171 Palmitoyl-CoA C37H66N7O17P3S 29.7 CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52) MNBKLUUYKPBKDU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) -draft_59657_00172 Pantetheine C11H22N2O4S 10.52 CC(C)(CO)C(C(=O)NCCC(=O)NCCS)O InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17) ZNXZGRMVNNHPCA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) -draft_59657_00173 Pantethine C22H42N4O8S2 14.83 CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34) DJWYOLJPSHDSAL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) -draft_59657_00174 Pantothenic acid C9H17NO5 13.057 CC(C)(CO)C(C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) GHOKWGTUZJEAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) -draft_59657_00175 Pentadecanoyl-CoA C36H64N7O17P3S 29.18 CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4 VLBCUOVMSMAIJC-UHFFFAOYSA-J -draft_59657_00176 Pentose-phosphate C5H11O8P 10.565 C(C(C(C(C=O)O)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12) PPQRONHOSHZGFQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) removed another doublet entry -draft_59657_00177 Phosphocreatine C4H10N3O5P 15.167 CN(CC(=O)O)C(=NP(=O)(O)O)N InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) DRBBFCLWYRJSJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00178 Phosphoenolpyruvic-acid C3H5O6P 17.182 C=C(C(=O)O)OP(=O)(O)O InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) DTBNBXWJWCWCIK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) NA (NA) NA (NA) -draft_59657_00179 Phosphoserine C3H8NO6P 10.682 C(C(C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) BZQFBWGGLXLEPQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00180 Propionyl-CoA C24H40N7O17P3S 23.26 CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39) QAQREVBBADEHPA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) -draft_59657_00181 Pyroglutamic acid C5H7NO3 9.27 C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) ODHCTXKNWHHXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00182 Pyrophosphate H4P2O7 16.64 [O-]P(=O)([O-])OP(=O)([O-])[O-] InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4 XPPKVPWEQAFLFU-UHFFFAOYSA-J Inorganic compounds (CHEMONTID:0000001) Homogeneous non-metal compounds (CHEMONTID:0000423) Non-metal oxoanionic compounds (CHEMONTID:0000435) Non-metal pyrophosphates (CHEMONTID:0001074) NA (NA) NA (NA) -draft_59657_00183 Pyrraline C12H18N2O4 8.93 C1=C(N(C(=C1)C=O)CCCCC(C(=O)O)N)CO InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18) VTYFITADLSVOAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00184 Pyruvic-acid C3H4O3 10.708 CC(=O)C(=O)O InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) LCTONWCANYUPML-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Alpha-keto acids and derivatives (CHEMONTID:0001113) NA (NA) NA (NA) -draft_59657_00185 Ribulose-5-Phosphate C5H11O8P 9.76 C(C(C(C(=O)CO)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12) FNZLKVNUWIIPSJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) -draft_59657_00186 Sedoheptulose C7H14O7 1.5 C(C(C(C(C(C(=O)CO)O)O)O)O)O InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2 HSNZZMHEPUFJNZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Heptoses (CHEMONTID:0001499) -draft_59657_00187 Sorbitol C6H14O6 1.6 C(C(C(C(C(CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 FBPFZTCFMRRESA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) -draft_59657_00188 Stearic-acid C18H36O2 33.564 CCCCCCCCCCCCCCCCCC(=O)O InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) QIQXTHQIDYTFRH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) -draft_59657_00189 Stearoyl-Coa C39H70N7O17P3S 30.2 CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54) SIARJEKBADXQJG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) -draft_59657_00190 Suberic acid C8H14O4 16.28 C(CCCC(=O)O)CCC(=O)O InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) TYFQFVWCELRYAO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) -draft_59657_00191 Succinic-acid C4H6O4 14.065 C(CC(=O)O)C(=O)O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) KDYFGRWQOYBRFD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) -draft_59657_00192 Succinyl-CoA C25H40N7O19P3S 22.66 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42) VNOYUJKHFWYWIR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) -draft_59657_00193 Taurine C2H7NO3S 1.49 C(CS(=O)(=O)O)N InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) XOAAWQZATWQOTB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfonic acids and derivatives (CHEMONTID:0004434) Organosulfonic acids and derivatives (CHEMONTID:0000270) Organosulfonic acids (CHEMONTID:0001179) NA (NA) -draft_59657_00194 Taurochenodesoxycholic acid C26H45NO6S 28.3 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) BHTRKEVKTKCXOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) -draft_59657_00195 Taurodeoxycholic Acid C26H45NO6S 28.3 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) AWDRATDZQPNJFN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) -draft_59657_00196 Taurocholic acid C26H45NO7S 27.32 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34) WBWWGRHZICKQGZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) -draft_59657_00197 Taurolithocholic acid 3-sulfate C26H45NO8S2 27.39 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34) HSNPMXROZIQAQD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) -draft_59657_00198 Tauroursodeoxycholic acid C26H45NO6S 26.51 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) BHTRKEVKTKCXOH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) -draft_59657_00199 TDP C10H16N2O11P2 19.37 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)([O-])OP(=O)([O-])[O-])O InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-3 UJLXYODCHAELLY-UHFFFAOYSA-K Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside diphosphates (CHEMONTID:0002150) Pyrimidine 2'-deoxyribonucleoside diphosphates (CHEMONTID:0002156) -draft_59657_00200 Tetrahydrobiopterin C9H15N5O3 1.5 CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17) FNKQXYHWGSIFBK-UHFFFAOYSA-N -draft_59657_00201 TMP C10H15N2O8P 12.79 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18) GYOZYWVXFNDGLU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) -draft_59657_00202 Tridecanoic acid C13H26O2 30.3 CCCCCCCCCCCCC(=O)O InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15) SZHOJFHSIKHZHA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) -draft_59657_00203 TTP C10H17N2O14P3 19.25 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18) NHVNXKFIZYSCEB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) -draft_59657_00204 UAMC-3203 C25H37N5O2S 24.4 C1CCC(CC1)NC2=C(C=C(C=C2)S(=O)(=O)NCCN3CCNCC3)NCC4=CC=CC=C4 InChI=1S/C25H37N5O2S/c31-33(32,28-15-18-30-16-13-26-14-17-30)23-11-12-24(29-22-9-5-2-6-10-22)25(19-23)27-20-21-7-3-1-4-8-21/h1,3-4,7-8,11-12,19,22,26-29H,2,5-6,9-10,13-18,20H2 HSYSVXKJIVUNBR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonamides (CHEMONTID:0000031) NA (NA) NA (NA) -draft_59657_00205 UDP C9H14N2O12P2 16.879 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18) XCCTYIAWTASOJW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) -draft_59657_00206 UMP C9H13N2O9P 11.563 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18) DJJCXFVJDGTHFX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) -draft_59657_00207 Undecanoic acid C11H22O2 28.97 CCCCCCCCCCC(=O)O InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13) ZDPHROOEEOARMN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) -draft_59657_00208 Uridine-diphosphate-glucuronic-acid C15H22N2O18P2 22.012 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26) HDYANYHVCAPMJV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) -draft_59657_00209 Uridine-diphosphate-hexose C15H24N2O17P2 15.837 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25) HSCJRCZFDFQWRP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) -draft_59657_00210 Uridine-diphosphate-N-acetylglucosamine C17H27N3O17P2 15.935 CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28) LFTYTUAZOPRMMI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) -draft_59657_00211 Ursodeoxycholic acid C24H40O4 27.79 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28) RUDATBOHQWOJDD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) -draft_59657_00212 UTP C9H15N2O15P3 19.547 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18) PGAVKCOVUIYSFO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) -draft_59657_00213 Valeric acid C5H10O2 17.37 CCCCC(=O)O InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) NQPDZGIKBAWPEJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Straight chain fatty acids (CHEMONTID:0000333) NA (NA) -draft_59657_00214 Xylulose-5-phosphate C5H11O8P 9.61 C(C(C(C(=O)CO)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12) FNZLKVNUWIIPSJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) diff --git a/processed_data/draft_59657/draft_59657_rtdata_isomeric_failed.tsv b/processed_data/draft_59657/draft_59657_rtdata_isomeric_failed.tsv deleted file mode 100644 index 16d74f630..000000000 --- a/processed_data/draft_59657/draft_59657_rtdata_isomeric_failed.tsv +++ /dev/null @@ -1,66 +0,0 @@ -id name formula rt smiles.std status inchi.std inchikey.std -draft_59657_00001 1-(malonylamino)cyclopropane-1-carboxylic acid C7H9NO5 14.55 missing SMILES -draft_59657_00002 1-Aminocyclopropanecarboxylic acid C4H7NO2 1.54 missing SMILES -draft_59657_00003 2,3-dihydroxybenzoic acid C7H6O4 14.29 missing SMILES -draft_59657_00005 2-Phosphoglyceric-acid C3H7O7P 15.841 missing SMILES -draft_59657_00006 2-phosphoglycolic acid C2H5O6P 2.73 missing SMILES -draft_59657_00011 4-Hydroxyproline C5H9NO3 1.51 missing SMILES -draft_59657_00016 Acetoacetic acid C4H6O3 10.4 missing SMILES -draft_59657_00019 Aconitic acid (cis and/or trans) C6H6O6 18.604 missing SMILES -draft_59657_00020 Adenosine 2',3'-cyclic phosphate C10H12N5O6P 12.16 missing SMILES -draft_59657_00024 alpha-Ketoglutaric acid C5H6O5 15.292 missing SMILES -draft_59657_00025 Alpha-Ketoisovaleric acid C5H8O3 12.77 missing SMILES -draft_59657_00030 Beta-Alanine C3H7NO2 1.37 missing SMILES -draft_59657_00033 Capric-acid C10H20O2 28.18 missing SMILES -draft_59657_00034 Caproic-acid C6H12O2 21.26 missing SMILES -draft_59657_00035 Caprylic-acid C8H16O2 25.82 missing SMILES -draft_59657_00044 Citric-acid C6H8O7 17.223 missing SMILES -draft_59657_00047 Creatine C4H9N3O2 1.6 missing SMILES -draft_59657_00061 Dihydroxyacetone-phosphate C3H7O6P 11.015 missing SMILES -draft_59657_00062 Dimethylsulfoxide C2H6SO 1.87 missing SMILES -draft_59657_00063 DL-2-Hydroxyglutaric acid C5H8O5 15.759 missing SMILES -draft_59657_00072 Galactose-6-phosphate C6H13O9P 8.59 missing SMILES -draft_59657_00073 Gamma-Aminobutyric acid C4H9NO2 1.28 missing SMILES -draft_59657_00075 Gentisic acid C7H6O4 14.29 missing SMILES -draft_59657_00080 Glycerol-3-phosphate C3H9O6P 9.708 missing SMILES -draft_59657_00081 Glycine C2H5NO2 1.43 missing SMILES -draft_59657_00086 Glycocholic acid 3-sulfate C26H43NO9S 26.17 missing SMILES -draft_59657_00092 Heptanoic acid C7H14O2 23.78 missing SMILES -draft_59657_00095 myo-inositol C6H12O6 1.439 missing SMILES -draft_59657_00100 Hexose C6H12O6 10.291 missing SMILES -draft_59657_00105 Indole-3-propionic acid C11H11NO2 20.36 missing SMILES -draft_59657_00110 Isocitric-acid C6H8O7 17.822 missing SMILES -draft_59657_00111 Isopentenyl-pyrophosphate C5H12O7P2 21.95 missing SMILES -draft_59657_00112 dimethylallyl-pyrophosphate C5H12O7P2 21.95 missing SMILES -draft_59657_00113 Isovaleric acid C5H10O2 16.42 missing SMILES -draft_59657_00114 Itaconic-acid C5H6O4 14.6 missing SMILES -draft_59657_00115 Ketoleucine C6H10O3 18.31 missing SMILES -draft_59657_00116 4-(Methylthio)-2-oxobutyric acid C5H8O3S 14.7 missing SMILES -draft_59657_00121 Lauric-acid C12H24O2 29.76 missing SMILES -draft_59657_00144 Malonate C3H4O4 13.62 missing SMILES -draft_59657_00151 Mevalonate C6O4H12 10.5 missing SMILES -draft_59657_00153 Mevalonate-pyrophosphate C6H14O10P2 19.21 missing SMILES -draft_59657_00154 Mevalonic acid C6H12O4 10.5 missing SMILES -draft_59657_00155 Myristic acid d27 C14H28O2 30.281 missing SMILES -draft_59657_00156 Myristic-acid C14H28O2 32.512 missing SMILES -draft_59657_00157 N-(5-hydro-5-methyl-4-imidazolon-2-yl)-ornithine C9H16N4O3 1.4 missing SMILES -draft_59657_00158 N-Carboxymethyllysine C8H16N2O4 1.39 missing SMILES -draft_59657_00164 DL-3-Hydroxybutyric acid C4H8O3 9.76 missing SMILES -draft_59657_00166 Nonanoic acid C9H18O2 27.12 missing SMILES -draft_59657_00168 Orotic acid C5H4N2O4 10.486 missing SMILES -draft_59657_00169 Oxiglutathione C20H32N6O12S2 14.905 missing SMILES -draft_59657_00170 Palmitic-acid C16H32O2 31.692 missing SMILES -draft_59657_00178 Phosphoenolpyruvic-acid C3H5O6P 17.182 missing SMILES -draft_59657_00182 Pyrophosphate H4P2O7 16.64 missing SMILES -draft_59657_00184 Pyruvic-acid C3H4O3 10.708 missing SMILES -draft_59657_00188 Stearic-acid C18H36O2 33.564 missing SMILES -draft_59657_00190 Suberic acid C8H14O4 16.28 missing SMILES -draft_59657_00191 Succinic-acid C4H6O4 14.065 missing SMILES -draft_59657_00193 Taurine C2H7NO3S 1.49 missing SMILES -draft_59657_00200 Tetrahydrobiopterin C9H15N5O3 1.5 missing SMILES -draft_59657_00202 Tridecanoic acid C13H26O2 30.3 missing SMILES -draft_59657_00204 UAMC-3203 C25H37N5O2S 24.4 missing SMILES -draft_59657_00207 Undecanoic acid C11H22O2 28.97 missing SMILES -draft_59657_00209 Uridine-diphosphate-hexose C15H24N2O17P2 15.837 missing SMILES -draft_59657_00213 Valeric acid C5H10O2 17.37 missing SMILES -draft_59657_00214 Xylulose-5-phosphate C5H11O8P 9.61 missing SMILES diff --git a/processed_data/draft_59657/draft_59657_rtdata_isomeric_success.tsv b/processed_data/draft_59657/draft_59657_rtdata_isomeric_success.tsv deleted file mode 100644 index af0df13b8..000000000 --- a/processed_data/draft_59657/draft_59657_rtdata_isomeric_success.tsv +++ /dev/null @@ -1,150 +0,0 @@ -id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment -draft_59657_00004 2'-Deoxycytidine 5'-monophosphate C9H14N3O7P 10.95 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 NCMVOABPESMRCP-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) -draft_59657_00007 2-phospholactic acid C3H7O6P 17.173 C[C@@H](C(=O)[O-])OP(=O)(O)[O-] InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-2/t2-/m0/s1 CSZRNWHGZPKNKY-REOHCLBHSA-L Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Alkyl phosphates (CHEMONTID:0003457) NA (NA) -draft_59657_00008 3alpha,7alpha,12alpha-Trihydroxycholestanoic acid C27H46O5 30.47 C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 CNWPIIOQKZNXBB-VCVMUKOKSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) -draft_59657_00009 3-Methyl-2-oxovaleric acid C6H10O3 17.68 CC[C@H](C)C(=O)C(=O)O InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1 JVQYSWDUAOAHFM-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Short-chain keto acids and derivatives (CHEMONTID:0001416) NA (NA) NA (NA) -draft_59657_00010 3-Phosphoglyceric-acid C3H7O7P 17.08 C([C@@H](C(=O)O)O)OP(=O)(O)O InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 OSJPPGNTCRNQQC-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) -draft_59657_00012 4-phosphoerythronic acid C4H9O8P 16.799 C([C@H]([C@H](C(=O)O)O)O)OP(=O)(O)O InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1 ZCZXOHUILRHRQJ-PWNYCUMCSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00013 5,10-Methenyltetrahydrofolic acid C20H21N7O6 10.78 C1[C@@H]2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1/t12-,13+/m1/s1 MEANFMOQMXYMCT-OLZOCXBDSA-O Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Tetrahydropteroic acids and derivatives (CHEMONTID:0003042) Tetrahydrofolic acids and derivatives (CHEMONTID:0002618) -draft_59657_00014 6-Phosphogluconic-acid C6H13O10P 15.778 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 BIRSGZKFKXLSJQ-SQOUGZDYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00015 7,8-Dihydro-L-biopterin (BH2) C9H13N5O3 1.66 C[C@@H]([C@@H](C1=NC2=C(NC1)N=C(NC2=O)N)O)O InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1 FEMXZDUTFRTWPE-DZSWIPIPSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pteridines and derivatives (CHEMONTID:0000109) Pterins and derivatives (CHEMONTID:0000110) Biopterins and derivatives (CHEMONTID:0001651) NA (NA) -draft_59657_00017 Acetoacetyl-CoA C25H40N7O18P3S 22.23 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1 OJFDKHTZOUZBOS-CITAKDKDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) 3-oxo-acyl CoAs (CHEMONTID:0001328) -draft_59657_00018 Acetyl-CoA C23H38N7O17P3S 24.232 CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 ZSLZBFCDCINBPY-ZSJPKINUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) -draft_59657_00021 Adenosine diphosphate ribose C15H23N5O14P2 15.65 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O)N InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h1,4-8,10-12,15,22-26H,2-3H2,(H,27,28)(H,29,30)(H2,16,17,18)/t6-,7+,8+,10-,11+,12+,15+/m0/s1 PWJFNRJRHXWEPT-AOOZFPJJSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) -draft_59657_00022 ADP C10H15N5O10P2 17.859 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 XTWYTFMLZFPYCI-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) -draft_59657_00023 All-trans-Retinoic acid C20H28O2 31.5 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ SHGAZHPCJJPHSC-YCNIQYBTSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Retinoids (CHEMONTID:0001606) NA (NA) NA (NA) -draft_59657_00026 AMP C10H14N5O7P 13.232 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) -draft_59657_00027 Arachidonic-acid C20H32O2 30.93 CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,16-15+ YZXBAPSDXZZRGB-CGRWFSSPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) -draft_59657_00028 Ascorbic acid C6H8O6 13.92 C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 CIWBSHSKHKDKBQ-JLAZNSOCSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) -draft_59657_00029 ATP C10H16N5O13P3 20.325 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ZKHQWZAMYRWXGA-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) -draft_59657_00031 Bilirubin C33H36N4O6 28.3 CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14- BPYKTIZUTYGOLE-IFADSCNNSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Bilirubins (CHEMONTID:0001593) NA (NA) NA (NA) -draft_59657_00032 Biliverdin C33H34N4O6 31.8 CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)[O-])/N/C1=C\C4=NC(=O)C(=C4C)C=C)CCC(=O)[O-] InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/p-2/b24-13?,27-14-,28-15- RCNSAJSGRJSBKK-LJMVIHTPSA-L Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Tetrapyrroles and derivatives (CHEMONTID:0001455) Bilirubins (CHEMONTID:0001593) NA (NA) NA (NA) -draft_59657_00036 CDP C9H15N3O11P2 16.443 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ZWIADYZPOWUWEW-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) -draft_59657_00037 Chenodeoxycholic acid 3-B-D-Glucuronide C30H48O10 28 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@@H]([C@@H](C(O5)C(=O)O)O)O)O)C)O)C InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23-,24+,25-,26?,28-,29+,30-/m1/s1 GDNGOAUIUTXUES-PUROUTPOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) -draft_59657_00038 chenodeoxycholic acid 3-sulfate C24H40O7S 28.14 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 WHMOBEGYTDWMIG-BSWAIDMHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) -draft_59657_00039 deoxycholic acid 3-sulfate C24H40O7S 28.14 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C InChI=1S/C24H40O7S/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 ARGCPGOJOKCMSW-LLQZFEROSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) -draft_59657_00040 Chenodeoxycholic acid C24H40O4 29.6 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 RUDATBOHQWOJDD-BSWAIDMHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) -draft_59657_00041 Deoxycholic acid C24H40O4 29.6 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 KXGVEGMKQFWNSR-LLQZFEROSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) -draft_59657_00042 Cholic acid C24H40O5 28.89 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) -draft_59657_00043 Cholic acid 3-sulfate C24H40O8S 27.3 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)O)C InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(32-33(29,30)31)10-14(23)11-19(22)25/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 AUVYDCOKXDDYKR-OELDTZBJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) -draft_59657_00045 CMP C9H14N3O8P 10.447 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 IERHLVCPSMICTF-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) -draft_59657_00046 Coenzyme-A C21H36N7O16P3S 23.929 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1 RGJOEKWQDUBAIZ-IBOSZNHHSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside bisphosphates (CHEMONTID:0000026) Purine ribonucleoside 3',5'-bisphosphates (CHEMONTID:0002209) -draft_59657_00048 CTP C9H16N3O14P3 19.202 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 PCDQPRRSZKQHHS-XVFCMESISA-J Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) -draft_59657_00049 cyclic adenosine diphosphate-ribose C15H21N5O13P2 8.66 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN(C4=N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 BQOHYSXSASDCEA-KEOHHSTQSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) -draft_59657_00050 cyclic AMP C10H12N5O6P 12.96 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 IVOMOUWHDPKRLL-KQYNXXCUSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Cyclic purine nucleotides (CHEMONTID:0001491) 3',5'-cyclic purine nucleotides (CHEMONTID:0001502) NA (NA) -draft_59657_00051 Cysteineglutathione disulfide C13H22N4O8S2 7.51 C(CC(=O)N[C@@H](CSSCC(C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/t6-,7?,8-/m0/s1 BNRXZEPOHPEEAS-PPSBICQBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Oligopeptides (CHEMONTID:0004831) -draft_59657_00052 dAMP C10H14N5O6P 13.13 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 KHWCHTKSEGGWEX-RRKCRQDMSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) -draft_59657_00053 DATP C10H16N5O12P3 21.38 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 SUYVUBYJARFZHO-RRKCRQDMSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) -draft_59657_00054 DCTP C9H16N3O13P3 19.9 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 RGWHQCVHVJXOKC-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) -draft_59657_00055 Deoxycholic acid 3-glucuronide C30H48O10 28.02 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 NNEIBJNHWVDJBA-GYSLYLNXSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) -draft_59657_00056 D-Erythrose-4-phosphate C4H9O7P 10.144 C([C@H]([C@H](C=O)O)O)OP(=O)(O)O InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1 NGHMDNPXVRFFGS-IUYQGCFVSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00057 D-Gluconic acid C6H12O7 8.568 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 RGHNJXZEOKUKBD-SQOUGZDYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) NA (NA) -draft_59657_00058 D-Glyceraldehyde-3-phosphate C3H7O6P 9.933 C([C@H](C=O)O)OP(=O)(O)O InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1 LXJXRIRHZLFYRP-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00059 dGMP C10H14N5O7P 11.64 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 LTFMZDNNPPEQNG-KVQBGUIXSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside monophosphates (CHEMONTID:0002135) Purine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002141) -draft_59657_00060 DGTP C10H16N5O13P3 20.77 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 HAAZLUGHYHWQIW-KVQBGUIXSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine deoxyribonucleotides (CHEMONTID:0002134) Purine deoxyribonucleoside triphosphates (CHEMONTID:0002137) Purine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002145) -draft_59657_00064 D-Sedoheptulose-7-phosphate C7H15O10P 10.34 C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)([O-])[O-] InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/p-2/t4-,5-,6-,7+/m1/s1 JDTUMPKOJBQPKX-GBNDHIKLSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00065 DUTP C9H15N2O14P3 20.76 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 AHCYMLUZIRLXAA-SHYZEUOFSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) -draft_59657_00066 Farnesyl-pyrophosphate C15H28O7P2 27.97 CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+ VWFJDQUYCIWHTN-YFVJMOTDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) NA (NA) NA (NA) -draft_59657_00067 Folic acid C19H19N7O6 16.48 C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 OVBPIULPVIDEAO-LBPRGKRZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00068 Fructose-1-phosphate C6H13O9P 10 C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5-,6-/m1/s1 ZKLLSNQJRLJIGT-UYFOZJQFSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00069 Fructose-6-phosphate C6H13O9P 9.09 C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 GSXOAOHZAIYLCY-HSUXUTPPSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) -draft_59657_00070 Fumaric-acid C4H4O4 15.493 C(=C/C(=O)O)\C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ VZCYOOQTPOCHFL-OWOJBTEDSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Dicarboxylic acids and derivatives (CHEMONTID:0000346) NA (NA) NA (NA) -draft_59657_00071 Galactose-1-phosphate C6H13O9P 9.03 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1 HXXFSFRBOHSIMQ-FPRJBGLDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00074 GDP C10H15N5O11P2 16.641 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 QGWNDRXFNXRZMB-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside diphosphates (CHEMONTID:0001618) NA (NA) -draft_59657_00076 Geranyl-pyrophosphate C10H20O7P2 25.62 CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+ GVVPGTZRZFNKDS-JXMROGBWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Isoprenoid phosphates (CHEMONTID:0001311) NA (NA) NA (NA) -draft_59657_00077 Glucose-1-phosphate C6H13O9P 9.25 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 HXXFSFRBOHSIMQ-VFUOTHLCSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00078 Glucose-6-phosphate C6H13O9P 8.71 C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1 VFRROHXSMXFLSN-SLPGGIOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00079 Glutathione C10H17N3O6S 9.998 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 RWSXRVCMGQZWBV-WDSKDSINSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) NA (NA) -draft_59657_00082 Glycochenodeoxycholic acid 3-sulfate C26H43NO8S 26.86 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 DKXXSIJHWWVNMO-GYPHWSFCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) -draft_59657_00083 Glycochenodeoxycholic acid C26H43NO5 28.58 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 GHCZAUBVMUEKKP-GYPHWSFCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) -draft_59657_00084 Glycodeoxycholic Acid C26H43NO5 28.58 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 WVULKSPCQVQLCU-BUXLTGKBSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) -draft_59657_00085 Glycocholic acid C26H43NO6 27.69 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 RFDAIACWWDREDC-FRVQLJSFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) -draft_59657_00087 Glycolithocholic acid C26H43NO4 29.53 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 XBSQTYHEGZTYJE-OETIFKLTSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) -draft_59657_00088 Glycolithocholic acid 3-sulfate C26H43NO7S 27.58 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 FHXBAFXQVZOILS-OETIFKLTSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) -draft_59657_00089 Glycoursodeoxycholic Acid C26H43NO5 26.65 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 GHCZAUBVMUEKKP-XROMFQGDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) -draft_59657_00090 GMP C10H14N5O8P 12.002 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 RQFCJASXJCIDSX-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside monophosphates (CHEMONTID:0001617) NA (NA) -draft_59657_00091 GTP C10H16N5O14P3 18.828 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 XKMLYUALXHKNFT-UUOKFMHZSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Purine nucleotides (CHEMONTID:0001506) Purine ribonucleotides (CHEMONTID:0001544) Purine ribonucleoside triphosphates (CHEMONTID:0001619) NA (NA) -draft_59657_00093 Glucose 1,6 bisphosphate C6H14O12P2 18.367 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1 RWHOZGRAXYWRNX-VFUOTHLCSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) -draft_59657_00094 Fructose 1,6 bisphosphate C6H14O12P2 18.367 C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-] InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6-/m1/s1 RNBGYGVWRKECFJ-ARQDHWQXSA-J Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) -draft_59657_00096 glucose C6H12O6 1.439 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-GASJEMHNSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) -draft_59657_00097 mannose C6H12O6 1.439 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-QTVWNMPRSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) -draft_59657_00098 galactose C6H12O6 1.439 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 WQZGKKKJIJFFOK-SVZMEOIVSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Hexoses (CHEMONTID:0001498) -draft_59657_00099 fructose C6H12O6 1.439 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 LKDRXBCSQODPBY-VRPWFDPXSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) NA (NA) -draft_59657_00101 Inositol-phosphate C6H13O9P 10.291 [C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3+,4-,5-,6?/m1/s1 INAPMGSXUVUWAF-GCVPSNMTSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) -draft_59657_00102 Homocarnosine C10H16N4O3 1.04 C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCCN InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1 CCLQKVKJOGVQLU-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Peptidomimetics (CHEMONTID:0001813) Hybrid peptides (CHEMONTID:0002010) NA (NA) NA (NA) -draft_59657_00103 HMG-CoA C27H44N7O20P3S 22.83 C[C@](CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1 CABVTRNMFUVUDM-VRHQGPGLSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) 3-hydroxyacyl CoAs (CHEMONTID:0002960) -draft_59657_00104 Hyodeoxycholic acid C24H40O4 28.22 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 DGABKXLVXPYZII-SIBKNCMHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) -draft_59657_00106 inositol 1,4,5-trisphosphate C6H15O15P3 21.47 [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1 MMWCIQZXVOZEGG-XJTPDSDZSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) -draft_59657_00107 Inositol-1-phosphate C6H13O9P 8.85 [C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)OP(=O)([O-])[O-])O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1?,2-,3+,4-,5-,6?/m0/s1 INAPMGSXUVUWAF-LXOASSSBSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) -draft_59657_00108 Inositol-3-phosphate C6H13O9P 10.61 [C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3+,4-,5-,6?/m0/s1 INAPMGSXUVUWAF-LXOASSSBSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) -draft_59657_00109 Inositol-4-phosphate C6H13O9P 8.86 [C@H]1([C@H](C([C@H]([C@H](C1O)O)O)OP(=O)(O)O)O)O InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3-,4-,5+,6?/m0/s1 INAPMGSXUVUWAF-GFWFORPUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) -draft_59657_00117 L-Alanine C3H7NO2 1.6 C[C@@H](C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 QNAYBMKLOCPYGJ-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00118 L-Arginine C6H14N4O2 1.18 C(C[C@@H](C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 ODKSFYDXXFIFQN-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00119 L-Asparagine C4H8N2O3 1.48 C([C@@H](C(=O)O)N)C(=O)N InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 DCXYFEDJOCDNAF-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00120 L-Aspartic-acid C4H7NO4 7.087 C([C@@H](C(=O)O)N)C(=O)O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 CKLJMWTZIZZHCS-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00122 L-Cysteine C3H7NO2S 1.41 C([C@@H](C(=O)O)N)S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 XUJNEKJLAYXESH-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00123 L-Glutamic-acid C5H9NO4 6.663 C(CC(=O)O)[C@@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 WHUUTDBJXJRKMK-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00124 L-Glutamine C5H10N2O3 1.51 C(CC(=O)N)[C@@H](C(=O)O)N InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 ZDXPYRJPNDTMRX-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00125 L-Histidine C6H9N3O2 1.3 C1=C(NC=N1)C[C@@H](C(=O)O)N InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 HNDVDQJCIGZPNO-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00126 Linoleamide C18H33NO 31.67 CCCCC/C=C\C/C=C\CCCCCCCC(=O)N InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9- SFIHQZFZMWZOJV-HZJYTTRNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty amides (CHEMONTID:0000331) NA (NA) NA (NA) -draft_59657_00127 Linoleic acid C18H32O2 33.105 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- OYHQOLUKZRVURQ-HZJYTTRNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Lineolic acids and derivatives (CHEMONTID:0000504) NA (NA) NA (NA) -draft_59657_00128 L-Isoleucine C6H13NO2 3.09 CC[C@H](C)[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 AGPKZVBTJJNPAG-WHFBIAKZSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) removed another doublet entry -draft_59657_00129 Lithocholic acid C24H40O3 30.82 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 SMEROWZSTRWXGI-HVATVPOCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Monohydroxy bile acids, alcohols and derivatives (CHEMONTID:0000260) -draft_59657_00130 Lithocholic acid 3-O-Glucuronide C30H48O9 28.65 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17+,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 GIQXKAXWRLHLDD-VOJQCDQYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) -draft_59657_00131 Lithocholic acid 3-sulfate C24H40O6S 28.79 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 AXDXVEYHEODSPN-HVATVPOCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) NA (NA) NA (NA) -draft_59657_00132 L-Lactic-acid C3H6O3 9.333 C[C@@H](C(=O)O)O InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 JVTAAEKCZFNVCJ-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Alpha hydroxy acids and derivatives (CHEMONTID:0001359) NA (NA) NA (NA) -draft_59657_00133 L-Leucine C6H13NO2 3.36 CC(C)C[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 ROHFNLRQFUQHCH-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00134 L-Lysine C6H14N2O2 1.13 C(CCN)C[C@@H](C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 KDXKERNSBIXSRK-YFKPBYRVSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00135 L-Malic-acid C4H6O5 14.74 C([C@@H](C(=O)O)O)C(=O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 BJEPYKJPYRNKOW-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Hydroxy acids and derivatives (CHEMONTID:0000472) Beta hydroxy acids and derivatives (CHEMONTID:0001713) NA (NA) NA (NA) -draft_59657_00136 L-Methionine C5H11NO2S 2.044 CSCC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 FFEARJCKVFRZRR-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00137 L-Phenylalanine C9H11NO2 6.346 C1=CC=C(C=C1)C[C@@H](C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 COLNVLDHVKWLRT-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00138 L-Proline C5H9NO2 1.62 C1C[C@H](NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 ONIBWKKTOPOVIA-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00139 L-Serine C3H7NO3 1.48 C([C@@H](C(=O)O)N)O InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 MTCFGRXMJLQNBG-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00140 L-Threonine C4H9NO3 1.52 C[C@H]([C@@H](C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 AYFVYJQAPQTCCC-GBXIJSLDSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00141 L-Tryptophan C11H12N2O2 9.331 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 QIVBCDIJIAJPQS-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) -draft_59657_00142 L-Tyrosine C9H11NO3 1.73 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 OUYCCCASQSFEME-QMMMGPOBSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00143 L-Valine C5H11NO2 1.62 CC(C)[C@@H](C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 KZSNJWFQEVHDMF-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00145 Malonyl-CoA C24H38N7O19P3S 22.71 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1 LTYOQGRJFJAKNA-DVVLENMVSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) -draft_59657_00146 Mannose-1-phosphate C6H13O9P 9.13 C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6-/m1/s1 HXXFSFRBOHSIMQ-RWOPYEJCSA-L Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00147 Mannose-6-phosphate C6H13O9P 8.88 C([C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)OP(=O)(O)O InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1 VFRROHXSMXFLSN-KVTDHHQDSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Monosaccharide phosphates (CHEMONTID:0001541) -draft_59657_00148 Methionine-sulfoxide C5H11NO3S 1.51 CS(=O)CC[C@@H](C(=O)O)N InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 QEFRNWWLZKMPFJ-YGVKFDHGSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00149 Methylfumarate C5H6O4 12.6 C/C(=C\C(=O)O)/C(=O)O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+ HNEGQIOMVPPMNR-NSCUHMNNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Branched fatty acids (CHEMONTID:0000338) Methyl-branched fatty acids (CHEMONTID:0003544) -draft_59657_00150 MethylMalonyl-CoA C25H40N7O19P3S 22.8 CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12?,13-,16-,17-,18+,22-/m1/s1 MZFOKIKEPGUZEN-FBMOWMAESA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) -draft_59657_00152 Mevalonate-5-phosphate C6H13O7P 15.3 C[C@@](CCOP(=O)(O)O)(CC(=O)O)O InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m1/s1 OKZYCXHTTZZYSK-ZCFIWIBFSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Alkyl phosphates (CHEMONTID:0003457) Monoalkyl phosphates (CHEMONTID:0003458) -draft_59657_00159 N-acetyl aspartate C6H9NO5 15.973 CC(=O)N[C@@H](CC(=O)O)C(=O)O InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 OTCCIMWXFLJLIA-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00160 Nicotinamide Adenine Dinucleotide C21H27N7O14P2 10.78 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 BAWFJGJZGIEFAR-NNYOXOHSSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) -draft_59657_00161 NADH C21H29N7O14P2 18.171 C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 BOPGDPNILDQYTO-NNYOXOHSSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) -draft_59657_00162 NADP C21H28N7O17P3 17.985 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 XJLXINKUBYWONI-NNYOXOHSSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) -draft_59657_00163 NADPH C21H30N7O17P3 22.786 C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 ACFIXJIJDZMPPO-NNYOXOHSSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) -draft_59657_00165 Nicotinic acid adenine dinucleotide C21H26N6O15P2 14.7 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 SENPVEZBRZQVST-HISDBWNOSA-O Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) (5'->5')-dinucleotides (CHEMONTID:0003468) NA (NA) NA (NA) NA (NA) -draft_59657_00167 Oleoyl-CoA C39H68N7O17P3S 29.7 CCCCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-/t28-,32-,33-,34+,38-/m1/s1 XDUHQPOXLUAVEE-BPMMELMSSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) -draft_59657_00171 Palmitoyl-CoA C37H66N7O17P3S 29.7 CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1 MNBKLUUYKPBKDU-BBECNAHFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) -draft_59657_00172 Pantetheine C11H22N2O4S 10.52 CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1 ZNXZGRMVNNHPCA-VIFPVBQESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) -draft_59657_00173 Pantethine C22H42N4O8S2 14.83 CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1 DJWYOLJPSHDSAL-ROUUACIJSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Beta amino acids and derivatives (CHEMONTID:0001878) -draft_59657_00174 Pantothenic acid C9H17NO5 13.057 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 GHOKWGTUZJEAQD-ZETCQYMHSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Secondary alcohols (CHEMONTID:0001661) NA (NA) -draft_59657_00175 Pentadecanoyl-CoA C36H64N7O17P3S 29.18 CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/t25-,29-,30-,31+,35-/m1/s1 VLBCUOVMSMAIJC-VTINEICCSA-J Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) -draft_59657_00176 Pentose-phosphate C5H11O8P 10.565 C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1 PPQRONHOSHZGFQ-LMVFSUKVSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) removed another doublet entry -draft_59657_00177 Phosphocreatine C4H10N3O5P 15.167 CN(CC(=O)O)C(=NP(=O)(O)O)N InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) DRBBFCLWYRJSJZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00179 Phosphoserine C3H8NO6P 10.682 C([C@@H](C(=O)O)N)OP(=O)(O)O InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 BZQFBWGGLXLEPQ-REOHCLBHSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00180 Propionyl-CoA C24H40N7O17P3S 23.26 CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1 QAQREVBBADEHPA-IEXPHMLFSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) -draft_59657_00181 Pyroglutamic acid C5H7NO3 9.27 C1CC(=O)N[C@@H]1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 ODHCTXKNWHHXJC-VKHMYHEASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00183 Pyrraline C12H18N2O4 8.93 C1=C(N(C(=C1)C=O)CCCC[C@@H](C(=O)O)N)CO InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18)/t11-/m0/s1 VTYFITADLSVOAS-NSHDSACASA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -draft_59657_00185 Ribulose-5-Phosphate C5H11O8P 9.76 C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1 FNZLKVNUWIIPSJ-UHNVWZDZSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Pentoses (CHEMONTID:0001497) -draft_59657_00186 Sedoheptulose C7H14O7 1.5 C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1 HSNZZMHEPUFJNZ-SHUUEZRQSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Monosaccharides (CHEMONTID:0001540) Heptoses (CHEMONTID:0001499) -draft_59657_00187 Sorbitol C6H14O6 1.6 C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 FBPFZTCFMRRESA-JGWLITMVSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) -draft_59657_00189 Stearoyl-Coa C39H70N7O17P3S 30.2 CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1 SIARJEKBADXQJG-LFZQUHGESA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) Long-chain fatty acyl CoAs (CHEMONTID:0001653) -draft_59657_00192 Succinyl-CoA C25H40N7O19P3S 22.66 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1 VNOYUJKHFWYWIR-ITIYDSSPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acyl thioesters (CHEMONTID:0003327) Acyl CoAs (CHEMONTID:0001090) NA (NA) -draft_59657_00194 Taurochenodesoxycholic acid C26H45NO6S 28.3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 BHTRKEVKTKCXOH-BJLOMENOSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) -draft_59657_00195 Taurodeoxycholic Acid C26H45NO6S 28.3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 AWDRATDZQPNJFN-VAYUFCLWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) -draft_59657_00196 Taurocholic acid C26H45NO7S 27.32 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 WBWWGRHZICKQGZ-HZAMXZRMSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) -draft_59657_00197 Taurolithocholic acid 3-sulfate C26H45NO8S2 27.39 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 HSNPMXROZIQAQD-GBURMNQMSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) -draft_59657_00198 Tauroursodeoxycholic acid C26H45NO6S 26.51 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 BHTRKEVKTKCXOH-LBSADWJPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Taurinated bile acids and derivatives (CHEMONTID:0001159) NA (NA) -draft_59657_00199 TDP C10H16N2O11P2 19.37 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])[O-])O InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 UJLXYODCHAELLY-XLPZGREQSA-K Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside diphosphates (CHEMONTID:0002150) Pyrimidine 2'-deoxyribonucleoside diphosphates (CHEMONTID:0002156) -draft_59657_00201 TMP C10H15N2O8P 12.79 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 GYOZYWVXFNDGLU-XLPZGREQSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside monophosphates (CHEMONTID:0002151) Pyrimidine 2'-deoxyribonucleoside monophosphates (CHEMONTID:0002158) -draft_59657_00203 TTP C10H17N2O14P3 19.25 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 NHVNXKFIZYSCEB-XLPZGREQSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine deoxyribonucleotides (CHEMONTID:0002148) Pyrimidine deoxyribonucleoside triphosphates (CHEMONTID:0002153) Pyrimidine 2'-deoxyribonucleoside triphosphates (CHEMONTID:0002162) -draft_59657_00205 UDP C9H14N2O12P2 16.879 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 XCCTYIAWTASOJW-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside diphosphates (CHEMONTID:0001621) NA (NA) -draft_59657_00206 UMP C9H13N2O9P 11.563 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 DJJCXFVJDGTHFX-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside monophosphates (CHEMONTID:0001620) NA (NA) -draft_59657_00208 Uridine-diphosphate-glucuronic-acid C15H22N2O18P2 22.012 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 HDYANYHVCAPMJV-LXQIFKJMSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) -draft_59657_00210 Uridine-diphosphate-N-acetylglucosamine C17H27N3O17P2 15.935 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 LFTYTUAZOPRMMI-CFRASDGPSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine nucleotide sugars (CHEMONTID:0001296) NA (NA) NA (NA) -draft_59657_00211 Ursodeoxycholic acid C24H40O4 27.79 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 RUDATBOHQWOJDD-UZVSRGJWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) -draft_59657_00212 UTP C9H15N2O15P3 19.547 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 PGAVKCOVUIYSFO-XVFCMESISA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Pyrimidine nucleotides (CHEMONTID:0001509) Pyrimidine ribonucleotides (CHEMONTID:0002147) Pyrimidine ribonucleoside triphosphates (CHEMONTID:0001622) NA (NA) diff --git a/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv b/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv deleted file mode 100644 index 025fa7daa..000000000 --- a/processed_data/draft_59657/draft_59657_validation_qspr_outliers.tsv +++ /dev/null @@ -1,13 +0,0 @@ -id error -draft_59657_00006 14.501284276110038 -draft_59657_00013 4.4158000740461585 -draft_59657_00051 6.726554718281427 -draft_59657_00067 4.279671942623368 -draft_59657_00105 4.367419406963986 -draft_59657_00135 4.416347870412757 -draft_59657_00155 7.841506168011897 -draft_59657_00159 4.515543658055364 -draft_59657_00172 6.481220501193686 -draft_59657_00173 7.794302644621615 -draft_59657_00182 8.051159421109423 -draft_59657_00204 9.72353492315557 diff --git a/processed_data/studies.tsv b/processed_data/studies.tsv index d67477dab..896cb95f5 100644 --- a/processed_data/studies.tsv +++ b/processed_data/studies.tsv @@ -433,4 +433,4 @@ id name url pmid source method.type comment missing information authors mail mod 0435 ROASMI_77 10.1016/j.jchromb.2017.07.016 Publication - Bruderer RP Mobile A was 5 mM ammonium acetate in water with an adjusted pH of 8.0 by the addition of ammonium hydroxide, Submitted by Fangyuan Sun Tobias Bruderer, Emmanuel Varesio, Gérard Hopfgartner 0436 ROASMI_85 10.1016/j.jhazmat.2019.121712 Publication - Gago-Ferrero RP flow rate:0.2-0.48, Submitted by Fangyuan Sun Pablo Gago-Ferrero, Anna A. Bletsou, Dimitrios E. Damalas, Reza Aalizadeh, Nikiforos A.Alygizakis, Heinz P.Singer, Juliane Hollender, Nikolaos S. Thomaidis 0437 ROASMI_86 10.1021/acs.jcim.7b00496 Publication - Hall RP L. Mark Hall, Dennis W. Hill, Kelly Bugden, Shannon Cawley, Lowell H. Hall, Ming-Hui Chen, David F. Grant -draft_59657 Ion Pairing C18 HSS T3 RP S. De Craemer, A. Schurmans, B. Ghesquière +0438 Ion Pairing C18 HSS T3 RP S. De Craemer, A. Schurmans, B. Ghesquière diff --git a/raw_data/draft_59657/draft_59657_gradient.tsv b/raw_data/0438/0438_gradient.tsv similarity index 100% rename from raw_data/draft_59657/draft_59657_gradient.tsv rename to raw_data/0438/0438_gradient.tsv diff --git a/raw_data/0438/0438_info.tsv b/raw_data/0438/0438_info.tsv new file mode 100644 index 000000000..7e0672226 --- /dev/null +++ b/raw_data/0438/0438_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information method.type +0438 S. De Craemer, A. Schurmans, B. Ghesquière Ion Pairing C18 HSS T3 RP diff --git a/raw_data/draft_59657/draft_59657_metadata.tsv b/raw_data/0438/0438_metadata.tsv similarity index 90% rename from raw_data/draft_59657/draft_59657_metadata.tsv rename to raw_data/0438/0438_metadata.tsv index 8231a6e82..c1fbc20a3 100644 --- a/raw_data/draft_59657/draft_59657_metadata.tsv +++ b/raw_data/0438/0438_metadata.tsv @@ -1,2 +1,2 @@ id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.A.heptafluorobutyric eluent.A.heptafluorobutyric.unit eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.B.heptafluorobutyric eluent.B.heptafluorobutyric.unit eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.C.heptafluorobutyric eluent.C.heptafluorobutyric.unit eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH eluent.D.heptafluorobutyric eluent.D.heptafluorobutyric.unit gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit -draft_59657 Waters ACQUITY Premier HSS T3 L1 150.0 2.1 1.8 40.0 0.25 95 5 0 0 0 0 0 0 0 0.0 15 mM 0 0 0 0 0 0 0 0 0 0 10 mM 0 0 0 0 100 0 0 0 0 0 0 0 0.0 0 mM 0 0 0 0 0 0 0 0 0 0 0 mM 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 100.0 0.0 0 0 % % % % +0438 Waters ACQUITY Premier HSS T3 L1 150.0 2.1 1.8 40.0 0.25 95 5 0 0 0 0 0 0 0 0.0 15 mM 0 0 0 0 0 0 0 0 0 0 10 mM 0 0 0 0 100 0 0 0 0 0 0 0 0.0 0 mM 0 0 0 0 0 0 0 0 0 0 0 mM 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 100.0 0.0 0 0 % % % % diff --git a/raw_data/draft_59657/draft_59657_metadata.yaml b/raw_data/0438/0438_metadata.yaml similarity index 96% rename from raw_data/draft_59657/draft_59657_metadata.yaml rename to raw_data/0438/0438_metadata.yaml index f9e5c3705..ecbe3bd4c 100644 --- a/raw_data/draft_59657/draft_59657_metadata.yaml +++ b/raw_data/0438/0438_metadata.yaml @@ -33,4 +33,4 @@ eluent: tribut: value: 0 unit: mM -id: draft_59657 +id: '0438' diff --git a/raw_data/0438/0438_rtdata.tsv b/raw_data/0438/0438_rtdata.tsv new file mode 100644 index 000000000..1e139dfb2 --- /dev/null +++ b/raw_data/0438/0438_rtdata.tsv @@ -0,0 +1,215 @@ +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 +0438_00001 1-(malonylamino)cyclopropane-1-carboxylic acid C7H9NO5 14.55 C1CC1(C(=O)O)NC(=O)CC(=O)O +0438_00002 1-Aminocyclopropanecarboxylic acid C4H7NO2 1.54 C1CC1(C(=O)O)N +0438_00003 2,3-dihydroxybenzoic acid C7H6O4 14.29 C1=CC(=C(C(=C1)O)O)C(=O)O +0438_00004 2'-Deoxycytidine 5'-monophosphate C9H14N3O7P 10.95 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O +0438_00005 2-Phosphoglyceric-acid C3H7O7P 15.841 C(C(C(=O)O)OP(=O)(O)O)O +0438_00006 2-phosphoglycolic acid C2H5O6P 2.73 O=C(O)COP(=O)(O)O +0438_00007 2-phospholactic acid C3H7O6P 17.173 C[C@@H](C(=O)[O-])OP(=O)(O)[O-] +0438_00008 3alpha,7alpha,12alpha-Trihydroxycholestanoic acid C27H46O5 30.47 C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +0438_00009 3-Methyl-2-oxovaleric acid C6H10O3 17.68 C(=O)(C(=O)O)[C@@H](C)CC +0438_00010 3-Phosphoglyceric-acid C3H7O7P 17.08 C([C@@H](C(=O)O)O)OP(=O)(O)O +0438_00011 4-Hydroxyproline C5H9NO3 1.51 C1C(CNC1C(=O)O)O +0438_00012 4-phosphoerythronic acid C4H9O8P 16.799 C([C@H]([C@H](C(=O)O)O)O)OP(=O)(O)O +0438_00013 5,10-Methenyltetrahydrofolic acid C20H21N7O6 10.78 C1[C@@H]2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O +0438_00014 6-Phosphogluconic-acid C6H13O10P 15.778 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O +0438_00015 7,8-Dihydro-L-biopterin (BH2) C9H13N5O3 1.66 NC(N([H])C1=C2N=C([C@@H](O)[C@@H](O)C)CN1[H])=NC2=O +0438_00016 Acetoacetic acid C4H6O3 10.4 CC(=O)CC(=O)O +0438_00017 Acetoacetyl-CoA C25H40N7O18P3S 22.23 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O +0438_00018 Acetyl-CoA C23H38N7O17P3S 24.232 CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O +0438_00019 Aconitic acid (cis and/or trans) C6H6O6 18.604 C(C(=CC(=O)O)C(=O)O)C(=O)O +0438_00020 Adenosine 2',3'-cyclic phosphate C10H12N5O6P 12.16 C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N +0438_00021 Adenosine diphosphate ribose C15H23N5O14P2 15.65 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O)N +0438_00022 ADP C10H15N5O10P2 17.859 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N +0438_00023 All-trans-Retinoic acid C20H28O2 31.5 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C +0438_00024 alpha-Ketoglutaric acid C5H6O5 15.292 C(CC(=O)O)C(=O)C(=O)O +0438_00025 Alpha-Ketoisovaleric acid C5H8O3 12.77 CC(C)C(=O)C(=O)O +0438_00026 AMP C10H14N5O7P 13.232 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N +0438_00027 Arachidonic-acid C20H32O2 30.93 CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O +0438_00028 Ascorbic acid C6H8O6 13.92 C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O +0438_00029 ATP C10H16N5O13P3 20.325 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N +0438_00030 Beta-Alanine C3H7NO2 1.37 C(CN)C(=O)O +0438_00031 Bilirubin C33H36N4O6 28.3 CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C +0438_00032 Biliverdin C33H34N4O6 31.8 CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)[O-])/N/C1=C\C4=NC(=O)C(=C4C)C=C)CCC(=O)[O-] +0438_00033 Capric-acid C10H20O2 28.18 CCCCCCCCCC(=O)O +0438_00034 Caproic-acid C6H12O2 21.26 CCCCCC(=O)O +0438_00035 Caprylic-acid C8H16O2 25.82 CCCCCCCC(=O)O +0438_00036 CDP C9H15N3O11P2 16.443 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O +0438_00037 Chenodeoxycholic acid 3-B-D-Glucuronide C30H48O10 28.0 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@@H]([C@@H](C(O5)C(=O)O)O)O)O)C)O)C +0438_00038 chenodeoxycholic acid 3-sulfate C24H40O7S 28.14 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C +0438_00039 deoxycholic acid 3-sulfate C24H40O7S 28.14 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C +0438_00040 Chenodeoxycholic acid C24H40O4 29.6 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +0438_00041 Deoxycholic acid 29.6 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +0438_00042 Cholic acid C24H40O5 28.89 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +0438_00043 Cholic acid 3-sulfate C24H40O8S 27.3 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)O)C +0438_00044 Citric-acid C6H8O7 17.223 C(C(=O)O)C(CC(=O)O)(C(=O)O)O +0438_00045 CMP C9H14N3O8P 10.447 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O +0438_00046 Coenzyme-A C21H36N7O16P3S 23.929 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O +0438_00047 Creatine C4H9N3O2 1.6 CN(CC(=O)O)C(=N)N +0438_00048 CTP C9H16N3O14P3 19.202 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O +0438_00049 cyclic adenosine diphosphate-ribose C15H21N5O13P2 8.66 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN(C4=N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O +0438_00050 cyclic AMP C10H12N5O6P 12.96 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O +0438_00051 Cysteineglutathione disulfide C13H22N4O8S2 7.51 C(CC(=O)N[C@@H](CSSCC(C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N +0438_00052 dAMP C10H14N5O6P 13.13 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O +0438_00053 DATP C10H16N5O12P3 21.38 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O +0438_00054 DCTP C9H16N3O13P3 19.9 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O +0438_00055 Deoxycholic acid 3-glucuronide C30H48O10 28.02 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C +0438_00056 D-Erythrose-4-phosphate C4H9O7P 10.144 C([C@H]([C@H](C=O)O)O)OP(=O)(O)O +0438_00057 D-Gluconic acid C6H12O7 8.568 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O +0438_00058 D-Glyceraldehyde-3-phosphate C3H7O6P 9.933 C([C@H](C=O)O)OP(=O)(O)O +0438_00059 dGMP C10H14N5O7P 11.64 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O +0438_00060 DGTP C10H16N5O13P3 20.77 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O +0438_00061 Dihydroxyacetone-phosphate C3H7O6P 11.015 C(C(=O)COP(=O)(O)O)O +0438_00062 Dimethylsulfoxide C2H6SO 1.87 CS(=O)C +0438_00063 DL-2-Hydroxyglutaric acid C5H8O5 15.759 C(CC(=O)O)C(C(=O)O)O +0438_00064 D-Sedoheptulose-7-phosphate C7H15O10P 10.34 C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)([O-])[O-] +0438_00065 DUTP C9H15N2O14P3 20.76 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O +0438_00066 Farnesyl-pyrophosphate C15H28O7P2 27.97 CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C +0438_00067 Folic acid C19H19N7O6 16.48 C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N +0438_00068 Fructose-1-phosphate C6H13O9P 10.0 C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O +0438_00069 Fructose-6-phosphate C6H13O9P 9.09 C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O +0438_00070 Fumaric-acid C4H4O4 15.493 C(=C/C(=O)O)\C(=O)O +0438_00071 Galactose-1-phosphate C6H13O9P 9.03 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O +0438_00072 Galactose-6-phosphate C6H13O9P 8.59 C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O +0438_00073 Gamma-Aminobutyric acid C4H9NO2 1.28 C(CC(=O)O)CN +0438_00074 GDP C10H15N5O11P2 16.641 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N +0438_00075 Gentisic acid C7H6O4 14.29 C1=CC(=C(C=C1O)C(=O)O)O +0438_00076 Geranyl-pyrophosphate C10H20O7P2 25.62 CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C +0438_00077 Glucose-1-phosphate C6H13O9P 9.25 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O +0438_00078 Glucose-6-phosphate C6H13O9P 8.71 C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O +0438_00079 Glutathione C10H17N3O6S 9.998 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N +0438_00080 Glycerol-3-phosphate C3H9O6P 9.708 C(C(COP(=O)(O)O)O)O +0438_00081 Glycine C2H5NO2 1.43 C(C(=O)O)N +0438_00082 Glycochenodeoxycholic acid 3-sulfate C26H43NO8S 26.86 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C +0438_00083 Glycochenodeoxycholic acid C26H43NO5 28.58 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +0438_00084 Glycodeoxycholic Acid C26H43NO5 28.58 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +0438_00085 Glycocholic acid C26H43NO6 27.69 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +0438_00086 Glycocholic acid 3-sulfate C26H43NO9S 26.17 CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)O)C +0438_00087 Glycolithocholic acid C26H43NO4 29.53 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C +0438_00088 Glycolithocholic acid 3-sulfate C26H43NO7S 27.58 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C +0438_00089 Glycoursodeoxycholic Acid C26H43NO5 26.65 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +0438_00090 GMP C10H14N5O8P 12.002 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N +0438_00091 GTP C10H16N5O14P3 18.828 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N +0438_00092 Heptanoic acid C7H14O2 23.78 CCCCCCC(=O)O +0438_00093 Glucose 1,6 bisphosphate C6H14O12P2 18.367 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O +0438_00094 Fructose 1,6 bisphosphate C6H14O12P2 18.367 C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-] +0438_00095 myo-inositol C6H12O6 1.439 OC1C(C(C(C(C1O)O)O)O)O +0438_00096 glucose C6H12O6 1.439 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O +0438_00097 mannose C6H12O6 1.439 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O +0438_00098 galactose C6H12O6 1.439 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O +0438_00099 fructose C6H12O6 1.439 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O +0438_00100 Hexose C6H12O6 10.291 C(C1C(C(C(C(O1)O)O)O)O)O +0438_00101 Inositol-phosphate C6H13O9P 10.291 [C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O +0438_00102 Homocarnosine C10H16N4O3 1.04 C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCCN +0438_00103 HMG-CoA C27H44N7O20P3S 22.83 C[C@](CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O +0438_00104 Hyodeoxycholic acid C24H40O4 28.22 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +0438_00105 Indole-3-propionic acid C11H11NO2 20.36 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O +0438_00106 inositol 1,4,5-trisphosphate C6H15O15P3 21.47 [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O +0438_00107 Inositol-1-phosphate C6H13O9P 8.85 [C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)OP(=O)([O-])[O-])O)O +0438_00108 Inositol-3-phosphate C6H13O9P 10.61 [C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O +0438_00109 Inositol-4-phosphate C6H13O9P 8.86 [C@H]1([C@H](C([C@H]([C@H](C1O)O)O)OP(=O)(O)O)O)O +0438_00110 Isocitric-acid C6H8O7 17.822 C(C(C(C(=O)O)O)C(=O)O)C(=O)O +0438_00111 Isopentenyl-pyrophosphate C5H12O7P2 21.95 CC(=C)CCOP(=O)(O)OP(=O)(O)O +0438_00112 dimethylallyl-pyrophosphate C5H12O7P2 21.95 CC(=CCOP(=O)(O)OP(=O)(O)O)C +0438_00113 Isovaleric acid C5H10O2 16.42 CC(C)CC(=O)O +0438_00114 Itaconic-acid C5H6O4 14.6 C=C(CC(=O)O)C(=O)O +0438_00115 Ketoleucine C6H10O3 18.31 CC(C)CC(=O)C(=O)O +0438_00116 4-(Methylthio)-2-oxobutyric acid C5H8O3S 14.7 CSCCC(=O)C(=O)O +0438_00117 L-Alanine C3H7NO2 1.6 C[C@@H](C(=O)O)N +0438_00118 L-Arginine C6H14N4O2 1.18 C(C[C@@H](C(=O)O)N)CN=C(N)N +0438_00119 L-Asparagine C4H8N2O3 1.48 C([C@@H](C(=O)O)N)C(=O)N +0438_00120 L-Aspartic-acid C4H7NO4 7.087 C([C@@H](C(=O)O)N)C(=O)O +0438_00121 Lauric-acid C12H24O2 29.76 CCCCCCCCCCCC(=O)O +0438_00122 L-Cysteine C3H7NO2S 1.41 C([C@@H](C(=O)O)N)S +0438_00123 L-Glutamic-acid C5H9NO4 6.663 C(CC(=O)O)[C@@H](C(=O)O)N +0438_00124 L-Glutamine C5H10N2O3 1.51 C(CC(=O)N)[C@@H](C(=O)O)N +0438_00125 L-Histidine C6H9N3O2 1.3 C1=C(NC=N1)C[C@@H](C(=O)O)N +0438_00126 Linoleamide C18H33NO 31.67 CCCCC/C=C\C/C=C\CCCCCCCC(=O)N +0438_00127 Linoleic acid C18H32O2 33.105 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O +0438_00128 L-Isoleucine C6H13NO2 3.09 CC[C@H](C)[C@@H](C(=O)O)N removed another doublet entry +0438_00129 Lithocholic acid C24H40O3 30.82 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C +0438_00130 Lithocholic acid 3-O-Glucuronide C30H48O9 28.65 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C +0438_00131 Lithocholic acid 3-sulfate C24H40O6S 28.79 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C +0438_00132 L-Lactic-acid C3H6O3 9.333 C[C@@H](C(=O)O)O +0438_00133 L-Leucine C6H13NO2 3.36 CC(C)C[C@@H](C(=O)O)N +0438_00134 L-Lysine C6H14N2O2 1.13 C(CCN)C[C@@H](C(=O)O)N +0438_00135 L-Malic-acid C4H6O5 14.74 C([C@@H](C(=O)O)O)C(=O)O +0438_00136 L-Methionine C5H11NO2S 2.044 CSCC[C@@H](C(=O)O)N +0438_00137 L-Phenylalanine C9H11NO2 6.346 C1=CC=C(C=C1)C[C@@H](C(=O)O)N +0438_00138 L-Proline C5H9NO2 1.62 C1C[C@H](NC1)C(=O)O +0438_00139 L-Serine C3H7NO3 1.48 C([C@@H](C(=O)O)N)O +0438_00140 L-Threonine C4H9NO3 1.52 C[C@H]([C@@H](C(=O)O)N)O +0438_00141 L-Tryptophan C11H12N2O2 9.331 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N +0438_00142 L-Tyrosine C9H11NO3 1.73 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O +0438_00143 L-Valine C5H11NO2 1.62 CC(C)[C@@H](C(=O)O)N +0438_00144 Malonate C3H4O4 13.62 C(C(=O)O)C(=O)O +0438_00145 Malonyl-CoA C24H38N7O19P3S 22.71 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O +0438_00146 Mannose-1-phosphate C6H13O9P 9.13 C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)O +0438_00147 Mannose-6-phosphate C6H13O9P 8.88 C([C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)OP(=O)(O)O +0438_00148 Methionine-sulfoxide C5H11NO3S 1.51 CS(=O)CC[C@@H](C(=O)O)N +0438_00149 Methylfumarate C5H6O4 12.6 C/C(=C\C(=O)O)/C(=O)O +0438_00150 MethylMalonyl-CoA C25H40N7O19P3S 22.8 CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O +0438_00151 Mevalonate C6O4H12 10.5 CC(CCO)(CC(=O)[O-])O +0438_00152 Mevalonate-5-phosphate C6H13O7P 15.3 C[C@@](CCOP(=O)(O)O)(CC(=O)O)O +0438_00153 Mevalonate-pyrophosphate C6H14O10P2 19.21 CC(CCOP(=O)(O)OP(=O)(O)O)(CC(=O)[O-])O +0438_00154 Mevalonic acid C6H12O4 10.5 CC(CCO)(CC(=O)O)O +0438_00155 Myristic acid d27 30.281 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(O)=O +0438_00156 Myristic-acid C14H28O2 32.512 CCCCCCCCCCCCCC(=O)O +0438_00157 N-(5-hydro-5-methyl-4-imidazolon-2-yl)-ornithine C9H16N4O3 1.4 CC1C(=O)NC(=NCCCC(C(=O)O)N)N1 +0438_00158 N-Carboxymethyllysine C8H16N2O4 1.39 C(CCN)CC(C(=O)O)NCC(=O)O +0438_00159 N-acetyl aspartate C6H9NO5 15.973 CC(=O)N[C@@H](CC(=O)O)C(=O)O +0438_00160 Nicotinamide Adenine Dinucleotide C21H27N7O14P2 10.78 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N +0438_00161 NADH C21H29N7O14P2 18.171 C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O +0438_00162 NADP C21H28N7O17P3 17.985 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N +0438_00163 NADPH C21H30N7O17P3 22.786 C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O +0438_00164 DL-3-Hydroxybutyric acid C4H8O3 9.76 CC(CC(=O)O)O +0438_00165 Nicotinic acid adenine dinucleotide C21H26N6O15P2 14.7 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O +0438_00166 Nonanoic acid C9H18O2 27.12 CCCCCCCCC(=O)O +0438_00167 Oleoyl-CoA C39H68N7O17P3S 29.7 CCCCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O +0438_00168 Orotic acid C5H4N2O4 10.486 C1=C(NC(=O)NC1=O)C(=O)O +0438_00169 Oxiglutathione C20H32N6O12S2 14.905 C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N +0438_00170 Palmitic-acid C16H32O2 31.692 CCCCCCCCCCCCCCCC(=O)O +0438_00171 Palmitoyl-CoA C37H66N7O17P3S 29.7 CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O +0438_00172 Pantetheine C11H22N2O4S 10.52 CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O +0438_00173 Pantethine C22H42N4O8S2 14.83 CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O +0438_00174 Pantothenic acid C9H17NO5 13.057 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O +0438_00175 Pentadecanoyl-CoA C36H64N7O17P3S 29.18 CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O +0438_00176 Pentose-phosphate C5H11O8P 10.565 C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O removed another doublet entry +0438_00177 Phosphocreatine C4H10N3O5P 15.167 CN(CC(=O)O)/C(=N/P(=O)(O)O)/N +0438_00178 Phosphoenolpyruvic-acid C3H5O6P 17.182 C=C(C(=O)O)OP(=O)(O)O +0438_00179 Phosphoserine C3H8NO6P 10.682 C([C@@H](C(=O)O)N)OP(=O)(O)O +0438_00180 Propionyl-CoA C24H40N7O17P3S 23.26 CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O +0438_00181 Pyroglutamic acid C5H7NO3 9.27 C1CC(=O)N[C@@H]1C(=O)O +0438_00182 Pyrophosphate H4P2O7 16.64 [O-]P(=O)([O-])OP(=O)([O-])[O-] +0438_00183 Pyrraline C12H18N2O4 8.93 C1=C(N(C(=C1)C=O)CCCC[C@@H](C(=O)O)N)CO +0438_00184 Pyruvic-acid C3H4O3 10.708 CC(=O)C(=O)O +0438_00185 Ribulose-5-Phosphate C5H11O8P 9.76 C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O +0438_00186 Sedoheptulose C7H14O7 1.5 C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O +0438_00187 Sorbitol C6H14O6 1.6 C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O +0438_00188 Stearic-acid C18H36O2 33.564 CCCCCCCCCCCCCCCCCC(=O)O +0438_00189 Stearoyl-Coa C39H70N7O17P3S 30.2 CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O +0438_00190 Suberic acid C8H14O4 16.28 C(CCCC(=O)O)CCC(=O)O +0438_00191 Succinic-acid C4H6O4 14.065 C(CC(=O)O)C(=O)O +0438_00192 Succinyl-CoA C25H40N7O19P3S 22.66 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O +0438_00193 Taurine C2H7NO3S 1.49 C(CS(=O)(=O)O)N +0438_00194 Taurochenodesoxycholic acid C26H45NO6S 28.3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +0438_00195 Taurodeoxycholic Acid C26H45NO6S 28.3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +0438_00196 Taurocholic acid C26H45NO7S 27.32 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +0438_00197 Taurolithocholic acid 3-sulfate C26H45NO8S2 27.39 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C +0438_00198 Tauroursodeoxycholic acid C26H45NO6S 26.51 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +0438_00199 TDP C10H16N2O11P2 19.37 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])[O-])O +0438_00200 Tetrahydrobiopterin C9H15N5O3 1.5 CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O +0438_00201 TMP C10H15N2O8P 12.79 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O +0438_00202 Tridecanoic acid C13H26O2 30.3 CCCCCCCCCCCCC(=O)O +0438_00203 TTP C10H17N2O14P3 19.25 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O +0438_00204 UAMC-3203 C25H37N5O2S 24.4 C1CCC(CC1)NC2=C(C=C(C=C2)S(=O)(=O)NCCN3CCNCC3)NCC4=CC=CC=C4 +0438_00205 UDP C9H14N2O12P2 16.879 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O +0438_00206 UMP C9H13N2O9P 11.563 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O +0438_00207 Undecanoic acid C11H22O2 28.97 CCCCCCCCCCC(=O)O +0438_00208 Uridine-diphosphate-glucuronic-acid C15H22N2O18P2 22.012 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O +0438_00209 Uridine-diphosphate-hexose C15H24N2O17P2 15.837 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O +0438_00210 Uridine-diphosphate-N-acetylglucosamine C17H27N3O17P2 15.935 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O +0438_00211 Ursodeoxycholic acid C24H40O4 27.79 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +0438_00212 UTP C9H15N2O15P3 19.547 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O +0438_00213 Valeric acid C5H10O2 17.37 CCCCC(=O)O +0438_00214 Xylulose-5-phosphate C5H11O8P 9.61 C(C(C(C(=O)CO)O)O)OP(=O)(O)O diff --git a/raw_data/draft_59657/draft_59657_info.tsv b/raw_data/draft_59657/draft_59657_info.tsv deleted file mode 100644 index 0a3d4156e..000000000 --- a/raw_data/draft_59657/draft_59657_info.tsv +++ /dev/null @@ -1,2 +0,0 @@ -id url source comment authors name missing information method.type -draft_59657 S. De Craemer, A. Schurmans, B. Ghesquière Ion Pairing C18 HSS T3 RP diff --git a/raw_data/draft_59657/draft_59657_rtdata.tsv b/raw_data/draft_59657/draft_59657_rtdata.tsv deleted file mode 100644 index 98ed6fc71..000000000 --- a/raw_data/draft_59657/draft_59657_rtdata.tsv +++ /dev/null @@ -1,215 +0,0 @@ -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 -draft_59657_00001 1-(malonylamino)cyclopropane-1-carboxylic acid C7H9NO5 14.55 C1CC1(C(=O)O)NC(=O)CC(=O)O -draft_59657_00002 1-Aminocyclopropanecarboxylic acid C4H7NO2 1.54 C1CC1(C(=O)O)N -draft_59657_00003 2,3-dihydroxybenzoic acid C7H6O4 14.29 C1=CC(=C(C(=C1)O)O)C(=O)O -draft_59657_00004 2'-Deoxycytidine 5'-monophosphate C9H14N3O7P 10.95 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O -draft_59657_00005 2-Phosphoglyceric-acid C3H7O7P 15.841 C(C(C(=O)O)OP(=O)(O)O)O -draft_59657_00006 2-phosphoglycolic acid C2H5O6P 2.73 O=C(O)COP(=O)(O)O -draft_59657_00007 2-phospholactic acid C3H7O6P 17.173 C[C@@H](C(=O)[O-])OP(=O)(O)[O-] -draft_59657_00008 3alpha,7alpha,12alpha-Trihydroxycholestanoic acid C27H46O5 30.47 C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C -draft_59657_00009 3-Methyl-2-oxovaleric acid C6H10O3 17.68 C(=O)(C(=O)O)[C@@H](C)CC -draft_59657_00010 3-Phosphoglyceric-acid C3H7O7P 17.08 C([C@@H](C(=O)O)O)OP(=O)(O)O -draft_59657_00011 4-Hydroxyproline C5H9NO3 1.51 C1C(CNC1C(=O)O)O -draft_59657_00012 4-phosphoerythronic acid C4H9O8P 16.799 C([C@H]([C@H](C(=O)O)O)O)OP(=O)(O)O -draft_59657_00013 5,10-Methenyltetrahydrofolic acid C20H21N7O6 10.78 C1[C@@H]2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O -draft_59657_00014 6-Phosphogluconic-acid C6H13O10P 15.778 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O -draft_59657_00015 7,8-Dihydro-L-biopterin (BH2) C9H13N5O3 1.66 NC(N([H])C1=C2N=C([C@@H](O)[C@@H](O)C)CN1[H])=NC2=O -draft_59657_00016 Acetoacetic acid C4H6O3 10.4 CC(=O)CC(=O)O -draft_59657_00017 Acetoacetyl-CoA C25H40N7O18P3S 22.23 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O -draft_59657_00018 Acetyl-CoA C23H38N7O17P3S 24.232 CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O -draft_59657_00019 Aconitic acid (cis and/or trans) C6H6O6 18.604 C(C(=CC(=O)O)C(=O)O)C(=O)O -draft_59657_00020 Adenosine 2',3'-cyclic phosphate C10H12N5O6P 12.16 C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N -draft_59657_00021 Adenosine diphosphate ribose C15H23N5O14P2 15.65 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O)N -draft_59657_00022 ADP C10H15N5O10P2 17.859 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N -draft_59657_00023 All-trans-Retinoic acid C20H28O2 31.5 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C -draft_59657_00024 alpha-Ketoglutaric acid C5H6O5 15.292 C(CC(=O)O)C(=O)C(=O)O -draft_59657_00025 Alpha-Ketoisovaleric acid C5H8O3 12.77 CC(C)C(=O)C(=O)O -draft_59657_00026 AMP C10H14N5O7P 13.232 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N -draft_59657_00027 Arachidonic-acid C20H32O2 30.93 CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O -draft_59657_00028 Ascorbic acid C6H8O6 13.92 C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O -draft_59657_00029 ATP C10H16N5O13P3 20.325 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N -draft_59657_00030 Beta-Alanine C3H7NO2 1.37 C(CN)C(=O)O -draft_59657_00031 Bilirubin C33H36N4O6 28.3 CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C -draft_59657_00032 Biliverdin C33H34N4O6 31.8 CC\1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)[O-])/N/C1=C\C4=NC(=O)C(=C4C)C=C)CCC(=O)[O-] -draft_59657_00033 Capric-acid C10H20O2 28.18 CCCCCCCCCC(=O)O -draft_59657_00034 Caproic-acid C6H12O2 21.26 CCCCCC(=O)O -draft_59657_00035 Caprylic-acid C8H16O2 25.82 CCCCCCCC(=O)O -draft_59657_00036 CDP C9H15N3O11P2 16.443 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O -draft_59657_00037 Chenodeoxycholic acid 3-B-D-Glucuronide C30H48O10 28.0 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@@H]([C@@H](C(O5)C(=O)O)O)O)O)C)O)C -draft_59657_00038 chenodeoxycholic acid 3-sulfate C24H40O7S 28.14 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C -draft_59657_00039 deoxycholic acid 3-sulfate C24H40O7S 28.14 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C -draft_59657_00040 Chenodeoxycholic acid C24H40O4 29.6 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C -draft_59657_00041 Deoxycholic acid 29.6 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C -draft_59657_00042 Cholic acid C24H40O5 28.89 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C -draft_59657_00043 Cholic acid 3-sulfate C24H40O8S 27.3 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)O)C -draft_59657_00044 Citric-acid C6H8O7 17.223 C(C(=O)O)C(CC(=O)O)(C(=O)O)O -draft_59657_00045 CMP C9H14N3O8P 10.447 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O -draft_59657_00046 Coenzyme-A C21H36N7O16P3S 23.929 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O -draft_59657_00047 Creatine C4H9N3O2 1.6 CN(CC(=O)O)C(=N)N -draft_59657_00048 CTP C9H16N3O14P3 19.202 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O -draft_59657_00049 cyclic adenosine diphosphate-ribose C15H21N5O13P2 8.66 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN(C4=N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O -draft_59657_00050 cyclic AMP C10H12N5O6P 12.96 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O -draft_59657_00051 Cysteineglutathione disulfide C13H22N4O8S2 7.51 C(CC(=O)N[C@@H](CSSCC(C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N -draft_59657_00052 dAMP C10H14N5O6P 13.13 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O -draft_59657_00053 DATP C10H16N5O12P3 21.38 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O -draft_59657_00054 DCTP C9H16N3O13P3 19.9 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O -draft_59657_00055 Deoxycholic acid 3-glucuronide C30H48O10 28.02 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C -draft_59657_00056 D-Erythrose-4-phosphate C4H9O7P 10.144 C([C@H]([C@H](C=O)O)O)OP(=O)(O)O -draft_59657_00057 D-Gluconic acid C6H12O7 8.568 C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O -draft_59657_00058 D-Glyceraldehyde-3-phosphate C3H7O6P 9.933 C([C@H](C=O)O)OP(=O)(O)O -draft_59657_00059 dGMP C10H14N5O7P 11.64 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O -draft_59657_00060 DGTP C10H16N5O13P3 20.77 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O -draft_59657_00061 Dihydroxyacetone-phosphate C3H7O6P 11.015 C(C(=O)COP(=O)(O)O)O -draft_59657_00062 Dimethylsulfoxide C2H6SO 1.87 CS(=O)C -draft_59657_00063 DL-2-Hydroxyglutaric acid C5H8O5 15.759 C(CC(=O)O)C(C(=O)O)O -draft_59657_00064 D-Sedoheptulose-7-phosphate C7H15O10P 10.34 C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)([O-])[O-] -draft_59657_00065 DUTP C9H15N2O14P3 20.76 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O -draft_59657_00066 Farnesyl-pyrophosphate C15H28O7P2 27.97 CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C -draft_59657_00067 Folic acid C19H19N7O6 16.48 C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N -draft_59657_00068 Fructose-1-phosphate C6H13O9P 10.0 C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O -draft_59657_00069 Fructose-6-phosphate C6H13O9P 9.09 C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O -draft_59657_00070 Fumaric-acid C4H4O4 15.493 C(=C/C(=O)O)\C(=O)O -draft_59657_00071 Galactose-1-phosphate C6H13O9P 9.03 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O -draft_59657_00072 Galactose-6-phosphate C6H13O9P 8.59 C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O -draft_59657_00073 Gamma-Aminobutyric acid C4H9NO2 1.28 C(CC(=O)O)CN -draft_59657_00074 GDP C10H15N5O11P2 16.641 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N -draft_59657_00075 Gentisic acid C7H6O4 14.29 C1=CC(=C(C=C1O)C(=O)O)O -draft_59657_00076 Geranyl-pyrophosphate C10H20O7P2 25.62 CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C -draft_59657_00077 Glucose-1-phosphate C6H13O9P 9.25 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O -draft_59657_00078 Glucose-6-phosphate C6H13O9P 8.71 C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O -draft_59657_00079 Glutathione C10H17N3O6S 9.998 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N -draft_59657_00080 Glycerol-3-phosphate C3H9O6P 9.708 C(C(COP(=O)(O)O)O)O -draft_59657_00081 Glycine C2H5NO2 1.43 C(C(=O)O)N -draft_59657_00082 Glycochenodeoxycholic acid 3-sulfate C26H43NO8S 26.86 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C -draft_59657_00083 Glycochenodeoxycholic acid C26H43NO5 28.58 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C -draft_59657_00084 Glycodeoxycholic Acid C26H43NO5 28.58 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C -draft_59657_00085 Glycocholic acid C26H43NO6 27.69 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C -draft_59657_00086 Glycocholic acid 3-sulfate C26H43NO9S 26.17 CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)O)C -draft_59657_00087 Glycolithocholic acid C26H43NO4 29.53 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C -draft_59657_00088 Glycolithocholic acid 3-sulfate C26H43NO7S 27.58 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C -draft_59657_00089 Glycoursodeoxycholic Acid C26H43NO5 26.65 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C -draft_59657_00090 GMP C10H14N5O8P 12.002 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N -draft_59657_00091 GTP C10H16N5O14P3 18.828 C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N -draft_59657_00092 Heptanoic acid C7H14O2 23.78 CCCCCCC(=O)O -draft_59657_00093 Glucose 1,6 bisphosphate C6H14O12P2 18.367 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O -draft_59657_00094 Fructose 1,6 bisphosphate C6H14O12P2 18.367 C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-] -draft_59657_00095 myo-inositol C6H12O6 1.439 OC1C(C(C(C(C1O)O)O)O)O -draft_59657_00096 glucose C6H12O6 1.439 C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O -draft_59657_00097 mannose C6H12O6 1.439 C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O -draft_59657_00098 galactose C6H12O6 1.439 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O -draft_59657_00099 fructose C6H12O6 1.439 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O -draft_59657_00100 Hexose C6H12O6 10.291 C(C1C(C(C(C(O1)O)O)O)O)O -draft_59657_00101 Inositol-phosphate C6H13O9P 10.291 [C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O -draft_59657_00102 Homocarnosine C10H16N4O3 1.04 C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCCN -draft_59657_00103 HMG-CoA C27H44N7O20P3S 22.83 C[C@](CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O -draft_59657_00104 Hyodeoxycholic acid C24H40O4 28.22 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C -draft_59657_00105 Indole-3-propionic acid C11H11NO2 20.36 C1=CC=C2C(=C1)C(=CN2)CCC(=O)O -draft_59657_00106 inositol 1,4,5-trisphosphate C6H15O15P3 21.47 [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O -draft_59657_00107 Inositol-1-phosphate C6H13O9P 8.85 [C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)OP(=O)([O-])[O-])O)O -draft_59657_00108 Inositol-3-phosphate C6H13O9P 10.61 [C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O -draft_59657_00109 Inositol-4-phosphate C6H13O9P 8.86 [C@H]1([C@H](C([C@H]([C@H](C1O)O)O)OP(=O)(O)O)O)O -draft_59657_00110 Isocitric-acid C6H8O7 17.822 C(C(C(C(=O)O)O)C(=O)O)C(=O)O -draft_59657_00111 Isopentenyl-pyrophosphate C5H12O7P2 21.95 CC(=C)CCOP(=O)(O)OP(=O)(O)O -draft_59657_00112 dimethylallyl-pyrophosphate C5H12O7P2 21.95 CC(=CCOP(=O)(O)OP(=O)(O)O)C -draft_59657_00113 Isovaleric acid C5H10O2 16.42 CC(C)CC(=O)O -draft_59657_00114 Itaconic-acid C5H6O4 14.6 C=C(CC(=O)O)C(=O)O -draft_59657_00115 Ketoleucine C6H10O3 18.31 CC(C)CC(=O)C(=O)O -draft_59657_00116 4-(Methylthio)-2-oxobutyric acid C5H8O3S 14.7 CSCCC(=O)C(=O)O -draft_59657_00117 L-Alanine C3H7NO2 1.6 C[C@@H](C(=O)O)N -draft_59657_00118 L-Arginine C6H14N4O2 1.18 C(C[C@@H](C(=O)O)N)CN=C(N)N -draft_59657_00119 L-Asparagine C4H8N2O3 1.48 C([C@@H](C(=O)O)N)C(=O)N -draft_59657_00120 L-Aspartic-acid C4H7NO4 7.087 C([C@@H](C(=O)O)N)C(=O)O -draft_59657_00121 Lauric-acid C12H24O2 29.76 CCCCCCCCCCCC(=O)O -draft_59657_00122 L-Cysteine C3H7NO2S 1.41 C([C@@H](C(=O)O)N)S -draft_59657_00123 L-Glutamic-acid C5H9NO4 6.663 C(CC(=O)O)[C@@H](C(=O)O)N -draft_59657_00124 L-Glutamine C5H10N2O3 1.51 C(CC(=O)N)[C@@H](C(=O)O)N -draft_59657_00125 L-Histidine C6H9N3O2 1.3 C1=C(NC=N1)C[C@@H](C(=O)O)N -draft_59657_00126 Linoleamide C18H33NO 31.67 CCCCC/C=C\C/C=C\CCCCCCCC(=O)N -draft_59657_00127 Linoleic acid C18H32O2 33.105 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O -draft_59657_00128 L-Isoleucine C6H13NO2 3.09 CC[C@H](C)[C@@H](C(=O)O)N removed another doublet entry -draft_59657_00129 Lithocholic acid C24H40O3 30.82 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C -draft_59657_00130 Lithocholic acid 3-O-Glucuronide C30H48O9 28.65 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C -draft_59657_00131 Lithocholic acid 3-sulfate C24H40O6S 28.79 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C -draft_59657_00132 L-Lactic-acid C3H6O3 9.333 C[C@@H](C(=O)O)O -draft_59657_00133 L-Leucine C6H13NO2 3.36 CC(C)C[C@@H](C(=O)O)N -draft_59657_00134 L-Lysine C6H14N2O2 1.13 C(CCN)C[C@@H](C(=O)O)N -draft_59657_00135 L-Malic-acid C4H6O5 14.74 C([C@@H](C(=O)O)O)C(=O)O -draft_59657_00136 L-Methionine C5H11NO2S 2.044 CSCC[C@@H](C(=O)O)N -draft_59657_00137 L-Phenylalanine C9H11NO2 6.346 C1=CC=C(C=C1)C[C@@H](C(=O)O)N -draft_59657_00138 L-Proline C5H9NO2 1.62 C1C[C@H](NC1)C(=O)O -draft_59657_00139 L-Serine C3H7NO3 1.48 C([C@@H](C(=O)O)N)O -draft_59657_00140 L-Threonine C4H9NO3 1.52 C[C@H]([C@@H](C(=O)O)N)O -draft_59657_00141 L-Tryptophan C11H12N2O2 9.331 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N -draft_59657_00142 L-Tyrosine C9H11NO3 1.73 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O -draft_59657_00143 L-Valine C5H11NO2 1.62 CC(C)[C@@H](C(=O)O)N -draft_59657_00144 Malonate C3H4O4 13.62 C(C(=O)O)C(=O)O -draft_59657_00145 Malonyl-CoA C24H38N7O19P3S 22.71 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O -draft_59657_00146 Mannose-1-phosphate C6H13O9P 9.13 C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)O -draft_59657_00147 Mannose-6-phosphate C6H13O9P 8.88 C([C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)OP(=O)(O)O -draft_59657_00148 Methionine-sulfoxide C5H11NO3S 1.51 CS(=O)CC[C@@H](C(=O)O)N -draft_59657_00149 Methylfumarate C5H6O4 12.6 C/C(=C\C(=O)O)/C(=O)O -draft_59657_00150 MethylMalonyl-CoA C25H40N7O19P3S 22.8 CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O -draft_59657_00151 Mevalonate C6O4H12 10.5 CC(CCO)(CC(=O)[O-])O -draft_59657_00152 Mevalonate-5-phosphate C6H13O7P 15.3 C[C@@](CCOP(=O)(O)O)(CC(=O)O)O -draft_59657_00153 Mevalonate-pyrophosphate C6H14O10P2 19.21 CC(CCOP(=O)(O)OP(=O)(O)O)(CC(=O)[O-])O -draft_59657_00154 Mevalonic acid C6H12O4 10.5 CC(CCO)(CC(=O)O)O -draft_59657_00155 Myristic acid d27 30.281 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(O)=O -draft_59657_00156 Myristic-acid C14H28O2 32.512 CCCCCCCCCCCCCC(=O)O -draft_59657_00157 N-(5-hydro-5-methyl-4-imidazolon-2-yl)-ornithine C9H16N4O3 1.4 CC1C(=O)NC(=NCCCC(C(=O)O)N)N1 -draft_59657_00158 N-Carboxymethyllysine C8H16N2O4 1.39 C(CCN)CC(C(=O)O)NCC(=O)O -draft_59657_00159 N-acetyl aspartate C6H9NO5 15.973 CC(=O)N[C@@H](CC(=O)O)C(=O)O -draft_59657_00160 Nicotinamide Adenine Dinucleotide C21H27N7O14P2 10.78 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N -draft_59657_00161 NADH C21H29N7O14P2 18.171 C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O -draft_59657_00162 NADP C21H28N7O17P3 17.985 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N -draft_59657_00163 NADPH C21H30N7O17P3 22.786 C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O -draft_59657_00164 DL-3-Hydroxybutyric acid C4H8O3 9.76 CC(CC(=O)O)O -draft_59657_00165 Nicotinic acid adenine dinucleotide C21H26N6O15P2 14.7 C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O -draft_59657_00166 Nonanoic acid C9H18O2 27.12 CCCCCCCCC(=O)O -draft_59657_00167 Oleoyl-CoA C39H68N7O17P3S 29.7 CCCCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O -draft_59657_00168 Orotic acid C5H4N2O4 10.486 C1=C(NC(=O)NC1=O)C(=O)O -draft_59657_00169 Oxiglutathione C20H32N6O12S2 14.905 C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N -draft_59657_00170 Palmitic-acid C16H32O2 31.692 CCCCCCCCCCCCCCCC(=O)O -draft_59657_00171 Palmitoyl-CoA C37H66N7O17P3S 29.7 CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O -draft_59657_00172 Pantetheine C11H22N2O4S 10.52 CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O -draft_59657_00173 Pantethine C22H42N4O8S2 14.83 CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O -draft_59657_00174 Pantothenic acid C9H17NO5 13.057 CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O -draft_59657_00175 Pentadecanoyl-CoA C36H64N7O17P3S 29.18 CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O -draft_59657_00176 Pentose-phosphate C5H11O8P 10.565 C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O removed another doublet entry -draft_59657_00177 Phosphocreatine C4H10N3O5P 15.167 CN(CC(=O)O)/C(=N/P(=O)(O)O)/N -draft_59657_00178 Phosphoenolpyruvic-acid C3H5O6P 17.182 C=C(C(=O)O)OP(=O)(O)O -draft_59657_00179 Phosphoserine C3H8NO6P 10.682 C([C@@H](C(=O)O)N)OP(=O)(O)O -draft_59657_00180 Propionyl-CoA C24H40N7O17P3S 23.26 CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O -draft_59657_00181 Pyroglutamic acid C5H7NO3 9.27 C1CC(=O)N[C@@H]1C(=O)O -draft_59657_00182 Pyrophosphate H4P2O7 16.64 [O-]P(=O)([O-])OP(=O)([O-])[O-] -draft_59657_00183 Pyrraline C12H18N2O4 8.93 C1=C(N(C(=C1)C=O)CCCC[C@@H](C(=O)O)N)CO -draft_59657_00184 Pyruvic-acid C3H4O3 10.708 CC(=O)C(=O)O -draft_59657_00185 Ribulose-5-Phosphate C5H11O8P 9.76 C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O -draft_59657_00186 Sedoheptulose C7H14O7 1.5 C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O -draft_59657_00187 Sorbitol C6H14O6 1.6 C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O -draft_59657_00188 Stearic-acid C18H36O2 33.564 CCCCCCCCCCCCCCCCCC(=O)O -draft_59657_00189 Stearoyl-Coa C39H70N7O17P3S 30.2 CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O -draft_59657_00190 Suberic acid C8H14O4 16.28 C(CCCC(=O)O)CCC(=O)O -draft_59657_00191 Succinic-acid C4H6O4 14.065 C(CC(=O)O)C(=O)O -draft_59657_00192 Succinyl-CoA C25H40N7O19P3S 22.66 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O -draft_59657_00193 Taurine C2H7NO3S 1.49 C(CS(=O)(=O)O)N -draft_59657_00194 Taurochenodesoxycholic acid C26H45NO6S 28.3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C -draft_59657_00195 Taurodeoxycholic Acid C26H45NO6S 28.3 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C -draft_59657_00196 Taurocholic acid C26H45NO7S 27.32 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C -draft_59657_00197 Taurolithocholic acid 3-sulfate C26H45NO8S2 27.39 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C -draft_59657_00198 Tauroursodeoxycholic acid C26H45NO6S 26.51 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C -draft_59657_00199 TDP C10H16N2O11P2 19.37 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])[O-])O -draft_59657_00200 Tetrahydrobiopterin C9H15N5O3 1.5 CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O -draft_59657_00201 TMP C10H15N2O8P 12.79 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O -draft_59657_00202 Tridecanoic acid C13H26O2 30.3 CCCCCCCCCCCCC(=O)O -draft_59657_00203 TTP C10H17N2O14P3 19.25 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O -draft_59657_00204 UAMC-3203 C25H37N5O2S 24.4 C1CCC(CC1)NC2=C(C=C(C=C2)S(=O)(=O)NCCN3CCNCC3)NCC4=CC=CC=C4 -draft_59657_00205 UDP C9H14N2O12P2 16.879 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O -draft_59657_00206 UMP C9H13N2O9P 11.563 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O -draft_59657_00207 Undecanoic acid C11H22O2 28.97 CCCCCCCCCCC(=O)O -draft_59657_00208 Uridine-diphosphate-glucuronic-acid C15H22N2O18P2 22.012 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O -draft_59657_00209 Uridine-diphosphate-hexose C15H24N2O17P2 15.837 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O -draft_59657_00210 Uridine-diphosphate-N-acetylglucosamine C17H27N3O17P2 15.935 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O -draft_59657_00211 Ursodeoxycholic acid C24H40O4 27.79 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C -draft_59657_00212 UTP C9H15N2O15P3 19.547 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O -draft_59657_00213 Valeric acid C5H10O2 17.37 CCCCC(=O)O -draft_59657_00214 Xylulose-5-phosphate C5H11O8P 9.61 C(C(C(C(=O)CO)O)O)OP(=O)(O)O diff --git a/raw_data/studies.tsv b/raw_data/studies.tsv index fd5ea00d1..e5ef90aeb 100644 --- a/raw_data/studies.tsv +++ b/raw_data/studies.tsv @@ -433,4 +433,4 @@ id name url pmid source method.type comment missing information authors mail 0435 ROASMI_77 10.1016/j.jchromb.2017.07.016 Publication - Bruderer RP Mobile A was 5 mM ammonium acetate in water with an adjusted pH of 8.0 by the addition of ammonium hydroxide, Submitted by Fangyuan Sun Tobias Bruderer, Emmanuel Varesio, Gérard Hopfgartner 0436 ROASMI_85 10.1016/j.jhazmat.2019.121712 Publication - Gago-Ferrero RP flow rate:0.2-0.48, Submitted by Fangyuan Sun Pablo Gago-Ferrero, Anna A. Bletsou, Dimitrios E. Damalas, Reza Aalizadeh, Nikiforos A.Alygizakis, Heinz P.Singer, Juliane Hollender, Nikolaos S. Thomaidis 0437 ROASMI_86 10.1021/acs.jcim.7b00496 Publication - Hall RP L. Mark Hall, Dennis W. Hill, Kelly Bugden, Shannon Cawley, Lowell H. Hall, Ming-Hui Chen, David F. Grant -draft_59657 Ion Pairing C18 HSS T3 RP S. De Craemer, A. Schurmans, B. Ghesquière +0438 Ion Pairing C18 HSS T3 RP S. De Craemer, A. Schurmans, B. Ghesquière