From 9d4984b6666c5f9bc3d341c5fbedff6028478009 Mon Sep 17 00:00:00 2001 From: aa Date: Fri, 27 Mar 2026 15:16:31 +0000 Subject: [PATCH 1/2] added dataset WBs_test --- raw_data/draft_79318/draft_79318_gradient.tsv | 6 + raw_data/draft_79318/draft_79318_info.tsv | 2 + .../draft_79318/draft_79318_metadata.yaml | 30 +++++ raw_data/draft_79318/draft_79318_rtdata.tsv | 122 ++++++++++++++++++ 4 files changed, 160 insertions(+) create mode 100644 raw_data/draft_79318/draft_79318_gradient.tsv create mode 100644 raw_data/draft_79318/draft_79318_info.tsv create mode 100644 raw_data/draft_79318/draft_79318_metadata.yaml create mode 100644 raw_data/draft_79318/draft_79318_rtdata.tsv diff --git a/raw_data/draft_79318/draft_79318_gradient.tsv b/raw_data/draft_79318/draft_79318_gradient.tsv new file mode 100644 index 000000000..1f4291b21 --- /dev/null +++ b/raw_data/draft_79318/draft_79318_gradient.tsv @@ -0,0 +1,6 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.4 95 5 +2 0.4 95 5 +6 0.4 50 50 +7.5 0.4 50 50 +11 0.4 95 5 diff --git a/raw_data/draft_79318/draft_79318_info.tsv b/raw_data/draft_79318/draft_79318_info.tsv new file mode 100644 index 000000000..9281512b6 --- /dev/null +++ b/raw_data/draft_79318/draft_79318_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information method.type +draft_79318 aa WBs_test HILIC diff --git a/raw_data/draft_79318/draft_79318_metadata.yaml b/raw_data/draft_79318/draft_79318_metadata.yaml new file mode 100644 index 000000000..b3691d026 --- /dev/null +++ b/raw_data/draft_79318/draft_79318_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Waters ACQUITY UPLC BEH HILIC + id: 2.1 + temperature: 25 + flowrate: 0.4 + usp.code: L3 + length: 150 + particle.size: '1.7' +eluent: + A: + h2o: + value: 0 + unit: '%' + nh4ac: + value: 0 + unit: mM + acn: + value: 100 + unit: '%' + B: + h2o: + value: 100 + unit: '%' + nh4ac: + value: 50 + unit: mM + acn: + value: 0 + unit: '%' +id: draft_79318 diff --git a/raw_data/draft_79318/draft_79318_rtdata.tsv b/raw_data/draft_79318/draft_79318_rtdata.tsv new file mode 100644 index 000000000..c0fa895f6 --- /dev/null +++ b/raw_data/draft_79318/draft_79318_rtdata.tsv @@ -0,0 +1,122 @@ +name formula rt comment id pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg +1-(2-butylphenyl)ethanone C12H16O 10.34 draft_79318_00001 3015233 CCCCC1=CC=CC=C1C(=O)C InChI=1S/C12H16O/c1-3-4-7-11-8-5-6-9-12(11)10(2)13/h5-6,8-9H,3-4,7H2,1-2H3 PLPLNIPMXUXDTF-UHFFFAOYSA-N +1-(oxan-2-yl)pyrazole C8H12N2O 10.48 draft_79318_00002 21866310 C1CCOC(C1)N2C=CC=N2 InChI=1S/C8H12N2O/c1-2-7-11-8(4-1)10-6-3-5-9-10/h3,5-6,8H,1-2,4,7H2 IMZWSOSYNFVECD-UHFFFAOYSA-N +1-butylpyrrolidine C8H17N 2.17 draft_79318_00003 69843 CCCCN1CCCC1 InChI=1S/C8H17N/c1-2-3-6-9-7-4-5-8-9/h2-8H2,1H3 JSHASCFKOSDFHY-UHFFFAOYSA-N +1-ethylpiperidin-3-one C7H13NO 3.16 draft_79318_00004 433439 CCN1CCCC(=O)C1 InChI=1S/C7H13NO/c1-2-8-5-3-4-7(9)6-8/h2-6H2,1H3 UDMMJJYIAHHNQA-UHFFFAOYSA-N +1-phenylpyrrolidine C10H13N 0.39 draft_79318_00005 77726 C1CCN(C1)C2=CC=CC=C2 InChI=1S/C10H13N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-3,6-7H,4-5,8-9H2 VDQQJMHXZCMNMU-UHFFFAOYSA-N +1-piperidinebutyronitrile C9H16N2 2.89 draft_79318_00006 78403 C1CCN(CC1)CCCC#N InChI=1S/C9H16N2/c10-6-2-5-9-11-7-3-1-4-8-11/h1-5,7-9H2 CVROVTGNNDIZNS-UHFFFAOYSA-N +1,4-dimethylnaphthalene C12H12 0.56 draft_79318_00007 11304 CC1=CC=C(C2=CC=CC=C12)C InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3 APQSQLNWAIULLK-UHFFFAOYSA-N +1,5-dimethylnaphthalene C12H12 0.58 draft_79318_00008 11306 CC1=C2C=CC=C(C2=CC=C1)C InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3 SDDBCEWUYXVGCQ-UHFFFAOYSA-N +1,8-diaminonaphthalene C10H10N2 0.44 draft_79318_00009 68067 C1=CC2=C(C(=C1)N)C(=CC=C2)N InChI=1S/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H2 YFOOEYJGMMJJLS-UHFFFAOYSA-N +2-amino-4'-methylbenzophenone C14H13NO 0.39 draft_79318_00010 118923 CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2N InChI=1S/C14H13NO/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15/h2-9H,15H2,1H3 RMMJUQSANCPTMV-UHFFFAOYSA-N +2-aminonaphthalene C10H9N 0.46 draft_79318_00011 7057 C1=CC=C2C=C(C=CC2=C1)N InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2 JBIJLHTVPXGSAM-UHFFFAOYSA-N +2-butene-1,4-diol diacetate C8H12O4 0.4 draft_79318_00012 638131 CC(=O)OCC=CCOC(=O)C InChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3/b4-3+ VZUAUHWZIKOMFC-ONEGZZNKSA-N +2-chlorobenzothiazole C7H4ClNS 1.7 draft_79318_00013 11987 C1=CC=C2C(=C1)N=C(S2)Cl InChI=1S/C7H4ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H BSQLQMLFTHJVKS-UHFFFAOYSA-N +2-heptan-3-yl-1,3-dioxolane C10H20O2 0.42 draft_79318_00014 107271 CCCCC(CC)C1OCCO1 InChI=1S/C10H20O2/c1-3-5-6-9(4-2)10-11-7-8-12-10/h9-10H,3-8H2,1-2H3 LQSZQAHPRJMRET-UHFFFAOYSA-N +2-hydroxy-4-methoxybenzophenone C14H12O3 0.4 draft_79318_00015 4632 COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 DXGLGDHPHMLXJC-UHFFFAOYSA-N +5,5-dimethyl-2-propan-2-yl-1,3-dioxane C9H18O2 0.37 draft_79318_00016 82103 CC(C)C1OCC(CO1)(C)C InChI=1S/C9H18O2/c1-7(2)8-10-5-9(3,4)6-11-8/h7-8H,5-6H2,1-4H3 AWSZUOKHFRWQFK-UHFFFAOYSA-N +2-methylfuran C5H6O 2.31 draft_79318_00017 10797 CC1=CC=CO1 InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3 VQKFNUFAXTZWDK-UHFFFAOYSA-N +2-phenoxy ethanol C8H10O2 0.56 draft_79318_00018 31236 C1=CC=C(C=C1)OCCO InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2 QCDWFXQBSFUVSP-UHFFFAOYSA-N +2-(2-hydroxypropan-2-yloxy)propan-2-ol C6H14O3 0.5 draft_79318_00019 19028580 CC(C)(O)OC(C)(C)O InChI=1S/C6H14O3/c1-5(2,7)9-6(3,4)8/h7-8H,1-4H3 PRHCBRXAHBBRKA-UHFFFAOYSA-N +2,3'-bipyridine C10H8N2 0.42 draft_79318_00020 11389 C1=CC=NC(=C1)C2=CN=CC=C2 InChI=1S/C10H8N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-8H VEKIYFGCEAJDDT-UHFFFAOYSA-N +2-(2,4-dichlorophenoxy)acetic acid C8H6Cl2O3 1.11 draft_79318_00021 1486 C1=CC(=C(C=C1Cl)Cl)OCC(=O)O InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) OVSKIKFHRZPJSS-UHFFFAOYSA-N +(4-methylphenyl) (2E,4E)-hexa-2,4-dienoate C13H14O2 0.39 draft_79318_00022 5368939 CC=CC=CC(=O)OC1=CC=C(C=C1)C InChI=1S/C13H14O2/c1-3-4-5-6-13(14)15-12-9-7-11(2)8-10-12/h3-10H,1-2H3/b4-3+,6-5+ PHJBAQCHWVWSDF-VNKDHWASSA-N +2,4,6-tribromophenol C6H3Br3O 2.96 draft_79318_00023 1483 C1=C(C=C(C(=C1Br)O)Br)Br InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H BSWWXRFVMJHFBN-UHFFFAOYSA-N +2,5-dimethylfuran C6H8O 1.59 draft_79318_00024 12266 CC1=CC=C(O1)C InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 GSNUFIFRDBKVIE-UHFFFAOYSA-N +2,6-diethylnaphthalene C14H16 0.47 draft_79318_00025 3017163 CCC1=CC2=C(C=C1)C=C(C=C2)CC InChI=1S/C14H16/c1-3-11-5-7-14-10-12(4-2)6-8-13(14)9-11/h5-10H,3-4H2,1-2H3 CJJFFBINNGWEBO-UHFFFAOYSA-N +2-methyl-1,3-dinitrobenzene C7H6N2O4 0.95 draft_79318_00026 11813 CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-] InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3 XTRDKALNCIHHNI-UHFFFAOYSA-N +3-(n,n-diisopropylamino)propane-1,2-diol C9H21NO2 4.75 draft_79318_00027 574994 CC(C)N(CC(CO)O)C(C)C InChI=1S/C9H21NO2/c1-7(2)10(8(3)4)5-9(12)6-11/h7-9,11-12H,5-6H2,1-4H3 OYYXNGVBOWXTPN-UHFFFAOYSA-N +3-methylcholanthrene C21H16 0.65 draft_79318_00028 1674 CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1 InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3 PPQNQXQZIWHJRB-UHFFFAOYSA-N +3,4-dimethylbenzaldehyde C9H10O 0.6 draft_79318_00029 22278 CC1=C(C=C(C=C1)C=O)C InChI=1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3 POQJHLBMLVTHAU-UHFFFAOYSA-N +2,5-dimethylbenzaldehyde C9H10O 0.54 draft_79318_00030 22015 CC1=CC(=C(C=C1)C)C=O InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3 SMUVABOERCFKRW-UHFFFAOYSA-N +3,5-lutidine C7H9N 1.4 draft_79318_00031 11565 CC1=CC(=CN=C1)C InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3 HWWYDZCSSYKIAD-UHFFFAOYSA-N +4-benzyloxybenzaldehyde C14H12O2 0.42 draft_79318_00032 78109 C1=CC=C(C=C1)COC2=CC=C(C=C2)C=O InChI=1S/C14H12O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-10H,11H2 ZVTWZSXLLMNMQC-UHFFFAOYSA-N +4-hydroxybenzophenone C13H10O2 0.42 draft_79318_00033 14347 C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)O InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H NPFYZDNDJHZQKY-UHFFFAOYSA-N +diphenyl (4-propan-2-ylphenyl) phosphate C21H21O4P 0.43 draft_79318_00034 91908 CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 InChI=1S/C21H21O4P/c1-17(2)18-13-15-21(16-14-18)25-26(22,23-19-9-5-3-6-10-19)24-20-11-7-4-8-12-20/h3-17H,1-2H3 JUHFQCKQQLMGAB-UHFFFAOYSA-N +4-methyl-1,5-heptadiene C8H14 0.53 draft_79318_00035 5365804 CC=CC(C)CC=C InChI=1S/C8H14/c1-4-6-8(3)7-5-2/h4-5,7-8H,1,6H2,2-3H3/b7-5+ ITKKJSFRRSLPHX-FNORWQNLSA-N +(4-methylphenyl)-phenylmethanone C14H12O 0.4 draft_79318_00036 8652 CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2 InChI=1S/C14H12O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10H,1H3 WXPWZZHELZEVPO-UHFFFAOYSA-N +4-oxo-4-(3-pyridyl)butanamide C23H26BrN3O3 0.64 draft_79318_00037 44448824 CC1CC(CN(C1)C(=O)C2=C(C=CC(=C2)Br)NC(=O)CCC(=O)C3=CN=CC=C3)C InChI=1S/C23H26BrN3O3/c1-15-10-16(2)14-27(13-15)23(30)19-11-18(24)5-6-20(19)26-22(29)8-7-21(28)17-4-3-9-25-12-17/h3-6,9,11-12,15-16H,7-8,10,13-14H2,1-2H3,(H,26,29)/t15-,16+ DOZVEMLZTNCJCJ-IYBDPMFKSA-N +2-(3-methylbutoxy)oxane C10H20O2 0.36 draft_79318_00038 12104407 CC(C)CCOC1CCCCO1 InChI=1S/C10H20O2/c1-9(2)6-8-12-10-5-3-4-7-11-10/h9-10H,3-8H2,1-2H3 DHDKLGMTNBVEIS-UHFFFAOYSA-N +7,12-dimethylbenz[a]anthracene C20H16 0.52 draft_79318_00039 6001 CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3 ARSRBNBHOADGJU-UHFFFAOYSA-N +atrazine C8H14ClN5 2.33 draft_79318_00040 2256 CCNC1=NC(=NC(=N1)Cl)NC(C)C InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) MXWJVTOOROXGIU-UHFFFAOYSA-N +avobenzone C20H22O3 0.41 draft_79318_00041 51040 CC(C)(C)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)OC InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3 XNEFYCZVKIDDMS-UHFFFAOYSA-N +_-ionone C13H20O 0.43 draft_79318_00042 638014 CC1=C(C(CCC1)(C)C)C=CC(=O)C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+ PSQYTAPXSHCGMF-BQYQJAHWSA-N +2,4-dibromo-1-(2,4-dibromophenoxy)benzene C12H6Br4O 3.3 draft_79318_00043 95170 C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br InChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H XYBSIYMGXVUVGY-UHFFFAOYSA-N +cyclohexyl 2-aminobenzoate C13H17NO2 0.39 draft_79318_00044 24510 C1CCC(CC1)OC(=O)C2=CC=CC=C2N InChI=1S/C13H17NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2 KFEZETDKFSMLMG-UHFFFAOYSA-N +5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid C14H12O6S 0.73 draft_79318_00045 19988 COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CXVGEDCSTKKODG-UHFFFAOYSA-N +bis(2-hydroxy-4-methoxyphenyl)methanone C15H14O5 0.4 draft_79318_00046 8570 COC1=CC(=C(C=C1)C(=O)C2=C(C=C(C=C2)OC)O)O InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 SODJJEXAWOSSON-UHFFFAOYSA-N +1,3-benzothiazole C7H5NS 1.42 draft_79318_00047 7222 C1=CC=C2C(=C1)N=CS2 InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H IOJUPLGTWVMSFF-UHFFFAOYSA-N +bis(2-ethylhexyl) benzene-1,2-dicarboxylate C24H38O4 0.6 draft_79318_00048 8343 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 BJQHLKABXJIVAM-UHFFFAOYSA-N +bisphenol S C12H10O4S 0.53 draft_79318_00049 6626 C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H VPWNQTHUCYMVMZ-UHFFFAOYSA-N +boscalid C18H12Cl2N2O 0.42 draft_79318_00050 213013 C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) WYEMLYFITZORAB-UHFFFAOYSA-N +2-biphenylol diphenyl phosphate C24H19O4P 0.44 draft_79318_00051 67234 C1=CC=C(C=C1)C2=CC=CC=C2OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4 InChI=1S/C24H19O4P/c25-29(26-21-14-6-2-7-15-21,27-22-16-8-3-9-17-22)28-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-19H QARIOUOTENZTDH-UHFFFAOYSA-N +butyl benzyl phthalate C19H20O4 0.41 draft_79318_00052 2347 CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2 InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 IRIAEXORFWYRCZ-UHFFFAOYSA-N +caffeine C8H10N4O2 0.38 draft_79318_00053 2519 CN1C=NC2=C1C(=O)N(C(=O)N2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N +captafol C10H9Cl4NO2S 0.44 draft_79318_00054 17038 C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2 JHRWWRDRBPCWTF-UHFFFAOYSA-N +carbendazim C9H9N3O2 0.78 draft_79318_00055 25429 COC(=O)NC1=NC2=CC=CC=C2N1 InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) TWFZGCMQGLPBSX-UHFFFAOYSA-N +carbofuran C12H15NO3 0.46 draft_79318_00056 2566 CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) DUEPRVBVGDRKAG-UHFFFAOYSA-N +celestolide C17H24O 0.4 draft_79318_00057 61585 CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3 IKTHMQYJOWTSJO-UHFFFAOYSA-N +chlordane C10H6Cl8 3.21 draft_79318_00058 11954021 C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2?,3?,4?,5?,8-,9+/m0/s1 BIWJNBZANLAXMG-YQELWRJZSA-N +choline C5H14NO+ 5.66 draft_79318_00059 305 C[N+](C)(C)CCO InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 OEYIOHPDSNJKLS-UHFFFAOYSA-N +chrysene C18H12 1.75 draft_79318_00060 9171 C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43 InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H WDECIBYCCFPHNR-UHFFFAOYSA-N +cinnamaldehyde C9H8O 0.53 draft_79318_00061 637511 C1=CC=C(C=C1)C=CC=O InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ KJPRLNWUNMBNBZ-QPJJXVBHSA-N +coumarin C9H6O2 0.68 draft_79318_00062 323 C1=CC=C2C(=C1)C=CC(=O)O2 InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +cypermethrin C22H19Cl2NO3 0.42 draft_79318_00063 2912 CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3 KAATUXNTWXVJKI-UHFFFAOYSA-N +bis(2-ethylhexyl) hexanedioate C22H42O4 0.64 draft_79318_00064 7641 CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 SAOKZLXYCUGLFA-UHFFFAOYSA-N +dicloran C6H4Cl2N2O2 1.96 draft_79318_00065 7430 C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-] InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 BIXZHMJUSMUDOQ-UHFFFAOYSA-N +dicyclohexyl phthalate C20H26O4 0.54 draft_79318_00066 6777 C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3 InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 VOWAEIGWURALJQ-UHFFFAOYSA-N +dieldrin C12H8Cl6O 0.83 draft_79318_00067 969491 C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11- DFBKLUNHFCTMDC-PICURKEMSA-N +dipentyl phthalate C18H26O4 0.46 draft_79318_00068 8561 CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3 IPKKHRVROFYTEK-UHFFFAOYSA-N +diphenylamine C12H11N 0.44 draft_79318_00069 11487 C1=CC=C(C=C1)NC2=CC=CC=C2 InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H DMBHHRLKUKUOEG-UHFFFAOYSA-N +diuron C9H10Cl2N2O 0.49 draft_79318_00070 3120 CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) XMTQQYYKAHVGBJ-UHFFFAOYSA-N +ethyl benzoate C9H10O2 0.39 draft_79318_00071 7165 CCOC(=O)C1=CC=CC=C1 InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 MTZQAGJQAFMTAQ-UHFFFAOYSA-N +ethylparaben C9H10O3 0.38 draft_79318_00072 8434 CCOC(=O)C1=CC=C(C=C1)O InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 NUVBSKCKDOMJSU-UHFFFAOYSA-N +etofenprox C25H28O3 0.47 draft_79318_00073 71245 CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3 InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3 YREQHYQNNWYQCJ-UHFFFAOYSA-N +fipronil C12H4Cl2F6N4OS 0.7 draft_79318_00074 3352 C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 ZOCSXAVNDGMNBV-UHFFFAOYSA-N +fluazinam C13H4Cl2F6N4O4 1.03 draft_79318_00075 91731 C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) UZCGKGPEKUCDTF-UHFFFAOYSA-N +fluoranthene C16H10 0.46 draft_79318_00076 9154 C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4 InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H GVEPBJHOBDJJJI-UHFFFAOYSA-N +guaiacol C7H8O2 0.7 draft_79318_00077 460 COC1=CC=CC=C1O InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 LHGVFZTZFXWLCP-UHFFFAOYSA-N +icaridin C12H23NO3 0.57 draft_79318_00078 125098 CCC(C)OC(=O)N1CCCCC1CCO InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 QLHULAHOXSSASE-UHFFFAOYSA-N +imidacloprid C9H10ClN5O2 1.04 draft_79318_00079 86287518 C1CN(C(=N[N+](=O)[O-])N1)CC2=CN=C(C=C2)Cl InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) YWTYJOPNNQFBPC-UHFFFAOYSA-N +indole C8H7N 1.11 draft_79318_00080 798 C1=CC=C2C(=C1)C=CN2 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H SIKJAQJRHWYJAI-UHFFFAOYSA-N +isoeugenol C10H12O2 0.38 draft_79318_00081 853433 CC=CC1=CC(=C(C=C1)O)OC InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+ BJIOGJUNALELMI-ONEGZZNKSA-N +metribuzin C8H14N4OS 0.37 draft_79318_00082 30479 CC(C)(C)C1=NN=C(N(C1=O)N)SC InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 FOXFZRUHNHCZPX-UHFFFAOYSA-N +myclobutanil C15H17ClN4 0.4 draft_79318_00083 6336 CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 HZJKXKUJVSEEFU-UHFFFAOYSA-N +n-(methylsulfonyl)-o-methylhydroxylamine C2H7NO3S 1.47 draft_79318_00084 542697 CONS(=O)(=O)C InChI=1S/C2H7NO3S/c1-6-3-7(2,4)5/h3H,1-2H3 CLXHPJUNPZCTCP-UHFFFAOYSA-N +n-isopropyl-2,3-dimethyl-2-(1-methylpropyl)valeramide C14H29NO 0.41 draft_79318_00085 3016608 CCC(C)C(C)(C(C)CC)C(=O)NC(C)C InChI=1S/C14H29NO/c1-8-11(5)14(7,12(6)9-2)13(16)15-10(3)4/h10-12H,8-9H2,1-7H3,(H,15,16) TUZDHGXGZZMZQV-UHFFFAOYSA-N +n-methyl-o-toluidine C8H11N 0.56 draft_79318_00086 69137 CC1=CC=CC=C1NC InChI=1S/C8H11N/c1-7-5-3-4-6-8(7)9-2/h3-6,9H,1-2H3 GUAWMXYQZKVRCW-UHFFFAOYSA-N +N'-nitrosoanatabine C10H11N3O 0.41 draft_79318_00087 51291 C1C=CCN(C1C2=CN=CC=C2)N=O InChI=1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h1-4,6,8,10H,5,7H2/t10-/m0/s1 ZJOFAFWTOKDIFH-JTQLQIEISA-N +naphthalene C10H8 1.06 draft_79318_00088 931 C1=CC=C2C=CC=CC2=C1 InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H UFWIBTONFRDIAS-UHFFFAOYSA-N +nicotine C10H14N2 3.83 draft_79318_00089 89594 CN1CCCC1C2=CN=CC=C2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 SNICXCGAKADSCV-JTQLQIEISA-N +nicotine N'-oxide C10H14N2O 2.73 draft_79318_00090 68107 C[N+]1(CCCC1C2=CN=CC=C2)[O-] InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-,12?/m0/s1 RWFBQHICRCUQJJ-NUHJPDEHSA-N +2-nonylphenol C15H24O 0.49 draft_79318_00091 67296 CCCCCCCCCC1=CC=CC=C1O InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16/h9-10,12-13,16H,2-8,11H2,1H3 SNQQPOLDUKLAAF-UHFFFAOYSA-N +nonylphenol ethoxylate C17H28O2 0.47 draft_79318_00092 7700 CCCCCCCCCC1=CC=C(C=C1)OCCO InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3 KUXGUCNZFCVULO-UHFFFAOYSA-N +nornicotyrine C9H8N2 0.79 draft_79318_00093 68125 C1=CC(=CN=C1)C2=CC=CN2 InChI=1S/C9H8N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1-7,11H CBTWKRLUNDZXIF-UHFFFAOYSA-N +o-cymene C10H14 0.56 draft_79318_00094 10703 CC1=CC=CC=C1C(C)C InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3 WWRCMNKATXZARA-UHFFFAOYSA-N +octylphenol C14H22O 0.48 draft_79318_00095 13700 CCCCCCCCC1=CC=CC=C1O InChI=1S/C14H22O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15/h8-9,11-12,15H,2-7,10H2,1H3 DUIOKRXOKLLURE-UHFFFAOYSA-N +p-cymene C10H14 0.54 draft_79318_00096 7463 CC1=CC=C(C=C1)C(C)C InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3 HFPZCAJZSCWRBC-UHFFFAOYSA-N +1,2,4-trichloro-5-(2,4,5-trichlorophenyl)benzene C12H4Cl6 1.81 draft_79318_00097 37034 C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H MVWHGTYKUMDIHL-UHFFFAOYSA-N + 1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene C12H3Cl7 2.44 draft_79318_00098 37036 C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H WBHQEUPUMONIKF-UHFFFAOYSA-N +permethrin C21H20Cl2O3 0.41 draft_79318_00099 40326 CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3 RLLPVAHGXHCWKJ-UHFFFAOYSA-N +propiconazole C15H17Cl2N3O2 0.44 draft_79318_00100 43234 CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 STJLVHWMYQXCPB-UHFFFAOYSA-N +propoxur C11H15NO3 0.42 draft_79318_00101 4944 CC(C)OC1=CC=CC=C1OC(=O)NC InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) ISRUGXGCCGIOQO-UHFFFAOYSA-N +pyrene C16H10 1.88 draft_79318_00102 31423 C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2 InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H BBEAQIROQSPTKN-UHFFFAOYSA-N +stachydrine C7H13NO2 4.53 draft_79318_00103 115244 C[N+]1(CCCC1C(=O)[O-])C InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 CMUNUTVVOOHQPW-LURJTMIESA-N +styrene C8H8 1.22 draft_79318_00104 7501 C=CC1=CC=CC=C1 InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 PPBRXRYQALVLMV-UHFFFAOYSA-N +tert-butylhydroquinone C10H14O2 0.36 draft_79318_00105 16043 CC(C)(C)C1=C(C=CC(=C1)O)O InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3 BGNXCDMCOKJUMV-UHFFFAOYSA-N +tris(2-chloroethyl) phosphate C6H12Cl3O4P 0.49 draft_79318_00106 8295 C(CCl)OP(=O)(OCCCl)OCCCl InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 HQUQLFOMPYWACS-UHFFFAOYSA-N +tris(1-chloro-2-propyl) phosphate C9H18Cl3O4P 0.49 draft_79318_00107 26176 CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 KVMPUXDNESXNOH-UHFFFAOYSA-N +triethyl phosphate C6H15O4P 0.4 draft_79318_00108 6535 CCOP(=O)(OCC)OCC InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 DQWPFSLDHJDLRL-UHFFFAOYSA-N +tetrabromobisphenol A C15H12Br4O2 0.5 draft_79318_00109 6618 CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 VEORPZCZECFIRK-UHFFFAOYSA-N +toluene C7H8 1.45 draft_79318_00110 1140 CC1=CC=CC=C1 InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 YXFVVABEGXRONW-UHFFFAOYSA-N +tripropyl phosphate C9H21O4P 0.38 draft_79318_00111 10546 CCCOP(=O)(OCCC)OCCC InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 RXPQRKFMDQNODS-UHFFFAOYSA-N +triclosan C12H7Cl3O2 0.7 draft_79318_00112 5564 C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H XEFQLINVKFYRCS-UHFFFAOYSA-N +trifloxystrobin C20H19F3N2O4 0.45 draft_79318_00113 11664966 CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ ONCZDRURRATYFI-TVJDWZFNSA-N +tripropan-2-yl phosphate C9H21O4P 0.53 draft_79318_00114 68188 CC(C)OP(=O)(OC(C)C)OC(C)C InChI=1S/C9H21O4P/c1-7(2)11-14(10,12-8(3)4)13-9(5)6/h7-9H,1-6H3 OXFUXNFMHFCELM-UHFFFAOYSA-N +2-piperidone C5H9NO 1.01 draft_79318_00115 12665 C1CCNC(=O)C1 InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7) XUWHAWMETYGRKB-UHFFFAOYSA-N +camphene C10H16 0.41 draft_79318_00116 6616 CC1(C2CCC(C2)C1=C)C InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3 CRPUJAZIXJMDBK-UHFFFAOYSA-N +limonene C10H16 0.46 draft_79318_00117 22311 CC1=CCC(CC1)C(=C)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3 XMGQYMWWDOXHJM-UHFFFAOYSA-N +perylene C20H12 1.13 draft_79318_00118 9142 C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2 InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H CSHWQDPOILHKBI-UHFFFAOYSA-N +triphenyl phosphate C18H15O4P 0.41 draft_79318_00119 8289 C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H XZZNDPSIHUTMOC-UHFFFAOYSA-N +triclocarban C13H9Cl3N2O 0.66 draft_79318_00120 7547 C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) ICUTUKXCWQYESQ-UHFFFAOYSA-N +_-pinene C10H16 0.39 draft_79318_00121 6654 CC1=CCC2CC1C2(C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 GRWFGVWFFZKLTI-UHFFFAOYSA-N From a4bbf4f3cf1ed8166227bd6b3a59d8d3ef7ef1ed Mon Sep 17 00:00:00 2001 From: Github Actions Date: Fri, 27 Mar 2026 15:33:56 +0000 Subject: [PATCH 2/2] Preprocessing draft_79318 --- ...ft_79318_descriptors_canonical_success.tsv | 122 +++++++++ ...aft_79318_descriptors_isomeric_success.tsv | 16 ++ ...8_fingerprints_ecfp6_canonical_success.tsv | 122 +++++++++ ...18_fingerprints_ecfp6_isomeric_success.tsv | 16 ++ ...8_fingerprints_maccs_canonical_success.tsv | 122 +++++++++ ...18_fingerprints_maccs_isomeric_success.tsv | 16 ++ ...fingerprints_pubchem_canonical_success.tsv | 122 +++++++++ ..._fingerprints_pubchem_isomeric_success.tsv | 16 ++ .../draft_79318/draft_79318_gradient.tsv | 6 + .../draft_79318/draft_79318_info.tsv | 2 + .../draft_79318/draft_79318_metadata.tsv | 2 + .../draft_79318/draft_79318_metadata.yaml | 20 ++ .../draft_79318_report_canonical.pdf | Bin 0 -> 18904 bytes .../draft_79318_report_isomeric.pdf | Bin 0 -> 10954 bytes .../draft_79318_rtdata_canonical_success.tsv | 122 +++++++++ .../draft_79318_rtdata_isomeric_failed.tsv | 107 ++++++++ .../draft_79318_rtdata_isomeric_success.tsv | 16 ++ .../draft_79318_validation_qspr_outliers.tsv | 3 + processed_data/studies.tsv | 249 +++++++++--------- raw_data/draft_79318/draft_79318_metadata.tsv | 2 + raw_data/draft_79318/draft_79318_rtdata.tsv | 244 ++++++++--------- .../draft_79318/draft_79318_rtdata.tsv.old | 122 +++++++++ raw_data/studies.tsv | 1 + 23 files changed, 1202 insertions(+), 246 deletions(-) create mode 100644 processed_data/draft_79318/draft_79318_descriptors_canonical_success.tsv create mode 100644 processed_data/draft_79318/draft_79318_descriptors_isomeric_success.tsv create mode 100644 processed_data/draft_79318/draft_79318_fingerprints_ecfp6_canonical_success.tsv create mode 100644 processed_data/draft_79318/draft_79318_fingerprints_ecfp6_isomeric_success.tsv create mode 100644 processed_data/draft_79318/draft_79318_fingerprints_maccs_canonical_success.tsv create mode 100644 processed_data/draft_79318/draft_79318_fingerprints_maccs_isomeric_success.tsv create mode 100644 processed_data/draft_79318/draft_79318_fingerprints_pubchem_canonical_success.tsv create mode 100644 processed_data/draft_79318/draft_79318_fingerprints_pubchem_isomeric_success.tsv create mode 100644 processed_data/draft_79318/draft_79318_gradient.tsv create mode 100644 processed_data/draft_79318/draft_79318_info.tsv create mode 100644 processed_data/draft_79318/draft_79318_metadata.tsv create mode 100644 processed_data/draft_79318/draft_79318_metadata.yaml create mode 100644 processed_data/draft_79318/draft_79318_report_canonical.pdf create mode 100644 processed_data/draft_79318/draft_79318_report_isomeric.pdf create mode 100644 processed_data/draft_79318/draft_79318_rtdata_canonical_success.tsv create mode 100644 processed_data/draft_79318/draft_79318_rtdata_isomeric_failed.tsv create mode 100644 processed_data/draft_79318/draft_79318_rtdata_isomeric_success.tsv create mode 100644 processed_data/draft_79318/draft_79318_validation_qspr_outliers.tsv create mode 100644 raw_data/draft_79318/draft_79318_metadata.tsv create mode 100644 raw_data/draft_79318/draft_79318_rtdata.tsv.old diff --git a/processed_data/draft_79318/draft_79318_descriptors_canonical_success.tsv b/processed_data/draft_79318/draft_79318_descriptors_canonical_success.tsv new file mode 100644 index 000000000..bc3cfe800 --- /dev/null +++ b/processed_data/draft_79318/draft_79318_descriptors_canonical_success.tsv @@ -0,0 +1,122 @@ +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_79318_00001 11.889999999999999 15.994917646231062 -0.29403322302499785 0.2156966138556105 4.730564320931043 9.62482389971262 0.4166666666666667 3.2379999999999995 176.25528775023804 0 4 2.6700000000000004 8 8 13 0 29 0 0 2.768899999999999 7.666807209999995 58.591100000000004 0 1 1 1 1 0 0 0 1 0 0 0 0.09692248937493683 58 256 16 25.42241582387819 1.95557044799063 2.421326063112456 2.421326063112456 0 4.700439718141093 17.07 0.75 0.42857142857142855 0.14285714285714285 3.5527343066391492 2.0041451295984074 0 8.364004082977456 8.780973944665202 0 2.381101577952299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 3 0 0 4 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.076923076923077 5.671875 3.3240997229916895 0.4166666666666667 685.01 0.46153846153846156 144 9.681798275874712 6.253218857624056 5.094636777327304 3.7526443439796213 2.938735500316052 2.1583934520196153 1.1685338538937113 0.6696789291453832 8.33896971078201 4.842134586201379 3.3168866636550427 2.19632669017665 1.4489948992020703 0.9406323989151084 0.4717613420276483 0.23908875698941526 1.438771447154324 2.184922224769916 2.6437861036291017 0.5870034874007648 0.8003402033873012 0.843154030385637 0.6360827634879542 0 0.2041241452319315 0 0.2762929288806348 0 0.05892556509887897 0 0 0 0 0.08333333333333333 0.10703808753134778 0 0 0 0.027777777777777776 0.033530743921848544 0 0 0 5 2 2 3 0 0 724.048627260193 788.4869775168459 976.418548002503 929.7492277196047 701.4393182811281 13.774469035540946 13.332091977132563 16.664183954265127 16.664183954265127 14.996275931397692 0.12391121325720512 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45,62,75,96,134,153,203,283,353,487,524,533,549,550,556,626,640,662,675,696,719,755,778,781,786,794,826,919,935,945,948,968,994 +draft_79318_00096 134,207,220,308,343,350,522,542,550,647,686,727,779,802,843,870,912,948,968 +draft_79318_00097 51,59,64,99,134,173,278,293,515,582,594,654,711,747,768,826,968,1010 +draft_79318_00098 51,59,99,134,147,173,178,232,278,293,495,512,515,582,594,611,636,654,711,747,768,826,895,923,947,959,968,1010,1014,1022 +draft_79318_00099 18,20,26,35,38,54,63,77,89,96,109,116,134,145,153,157,161,164,194,225,256,260,270,274,347,401,403,421,446,469,478,486,487,499,500,508,511,515,531,544,545,550,557,559,575,588,595,636,648,692,725,727,747,781,807,824,850,871,948,968,985 +draft_79318_00100 15,26,40,62,89,134,140,153,182,212,219,232,258,265,271,278,292,303,319,347,358,387,391,405,420,425,446,461,465,473,487,488,494,496,513,515,524,531,550,551,582,594,627,681,710,711,713,732,738,747,759,768,786,817,818,829,948,968,994,1008,1019 +draft_79318_00101 20,43,96,134,181,190,207,243,334,347,380,402,408,487,502,508,516,520,550,557,563,570,585,606,705,727,781,802,925,948,968,970,979,998,1008,1011 +draft_79318_00102 37,134,153,180,194,270,305,487,550,577,606,736,781,908,935,968 +draft_79318_00103 15,20,89,138,237,280,297,301,387,437,508,523,725,727,762,772,870,892,912,948,963,983 +draft_79318_00104 58,96,134,145,154,225,421,463,487,491,550,779,825,829,850,946,968 +draft_79318_00105 29,134,144,226,234,244,353,401,504,515,550,626,640,665,676,690,760,791,863,887,947,948,962,968,977 +draft_79318_00106 57,153,183,347,430,500,508,525,560,617,747,763,766,771,954,973,994 +draft_79318_00107 57,68,153,207,208,233,305,347,405,417,508,560,571,611,747,802,803,899,948,954,994 +draft_79318_00108 57,153,183,347,411,447,486,505,508,763,948,954,977,994 +draft_79318_00109 12,24,33,119,134,144,188,214,328,408,434,515,541,626,640,732,745,789,803,830,948,968,977,991 +draft_79318_00110 96,132,134,145,220,343,421,487,550,686,948,968,999 +draft_79318_00111 57,62,153,183,245,347,430,508,525,747,763,816,948,954,973,994,1010 +draft_79318_00112 38,114,134,144,183,203,229,278,303,347,353,391,407,446,515,521,540,550,582,626,640,705,709,710,727,738,747,818,873,884,900,952,968 +draft_79318_00113 13,20,31,35,55,68,96,129,134,144,153,180,191,195,211,214,216,223,252,259,266,281,300,309,318,334,336,347,367,381,482,487,508,509,515,516,517,533,540,549,550,577,590,600,606,644,678,686,696,703,715,719,722,725,727,730,762,767,781,850,897,898,925,945,948,955,968,982,1001 +draft_79318_00114 57,207,305,347,361,381,502,508,571,621,630,802,948,954,994 +draft_79318_00115 15,60,134,201,204,226,233,237,245,295,404,508,523,662,665,933,983,1022 +draft_79318_00116 8,15,26,58,89,134,221,277,445,499,516,530,580,593,609,738,772,851,905,948,964,1020 +draft_79318_00117 15,20,56,58,89,115,134,175,195,220,272,274,364,410,454,473,475,507,725,762,772,888,934,948,953,968,972,1022 +draft_79318_00118 134,164,272,305,350,431,487,550,577,654,703,736,781,823,908,925,935,968 +draft_79318_00119 52,57,96,109,134,145,260,270,347,421,449,487,508,550,575,616,636,685,699,766,954,968,994 +draft_79318_00120 3,20,59,109,134,136,148,215,230,278,344,347,351,391,405,508,515,516,530,550,582,590,626,659,673,710,727,738,747,772,818,838,842,856,858,968,971 +draft_79318_00121 15,26,33,35,77,89,134,193,198,220,238,274,299,466,473,495,499,609,781,834,896,914,948,964,968 diff --git a/processed_data/draft_79318/draft_79318_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/draft_79318/draft_79318_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..2a400f157 --- /dev/null +++ b/processed_data/draft_79318/draft_79318_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,16 @@ +id bits.on +draft_79318_00012 20,80,94,153,312,347,441,484,507,508,544,727,762,827,850,886,948,958,989 +draft_79318_00022 20,95,119,134,198,220,260,315,343,347,473,506,508,514,516,520,522,542,550,551,566,575,587,686,694,727,737,812,817,850,914,948,968,992 +draft_79318_00035 58,130,153,207,256,315,422,474,503,508,516,550,562,729,802,809,850,908,946,948,953 +draft_79318_00037 6,15,20,57,68,77,78,81,89,96,111,116,126,134,153,170,209,245,256,260,270,272,278,335,343,357,360,366,372,385,393,405,430,434,454,459,467,473,487,495,501,503,506,508,510,515,516,524,530,534,550,563,567,585,624,679,719,725,727,789,816,829,830,832,843,847,869,897,898,913,922,948,964,967,968,981,996 +draft_79318_00042 15,16,20,25,26,109,134,145,148,164,171,211,220,222,237,300,304,484,499,508,526,539,551,576,603,645,652,727,762,801,843,850,881,948,951,1022 +draft_79318_00058 15,26,42,48,61,89,115,131,134,179,188,206,278,291,351,389,413,415,417,433,451,475,492,517,580,643,669,706,711,747,760,774,869,877,892,964,967 +draft_79318_00061 60,96,129,134,145,278,300,304,421,481,487,491,508,514,550,578,627,741,825,829,850,881,968,1010 +draft_79318_00067 15,26,34,57,61,89,97,115,133,134,188,278,306,389,415,417,461,469,475,515,517,566,582,603,628,670,706,724,736,747,752,760,786,892,908,953,956,964,967,974,1009 +draft_79318_00079 15,64,79,90,118,134,138,153,172,175,226,233,249,259,270,275,278,281,302,393,405,408,425,444,453,508,524,541,545,550,553,580,603,651,657,661,662,738,747,783,815,854,875,889,891,916,938,945,968,976,989 +draft_79318_00081 4,134,148,201,226,304,315,347,353,362,366,515,516,538,549,550,626,640,666,669,705,712,735,778,825,850,858,931,948,968,970,990,999 +draft_79318_00087 15,16,73,81,89,93,116,134,183,259,272,298,311,380,385,393,405,419,430,473,487,505,508,524,543,550,568,585,618,630,670,683,700,713,723,725,738,758,850,950,968 +draft_79318_00089 15,73,81,89,116,134,175,183,237,272,298,371,380,385,393,405,419,487,524,543,550,585,620,651,666,683,686,725,752,772,928,929,937,948,968 +draft_79318_00090 15,24,73,81,89,116,134,138,171,175,187,237,272,280,297,378,380,385,393,405,419,437,487,550,566,585,683,720,725,772,782,823,846,948,949,968,983 +draft_79318_00103 15,20,49,89,138,203,237,280,297,387,396,437,508,674,704,725,727,772,892,912,948,983 +draft_79318_00113 13,20,31,35,55,68,96,129,134,144,153,180,191,195,211,214,216,223,252,259,266,281,300,309,318,334,336,347,367,381,482,487,508,509,515,516,517,533,540,549,550,577,590,600,606,644,678,686,696,703,715,719,722,725,727,730,762,767,781,850,897,898,925,945,948,955,968,982,1001 diff --git a/processed_data/draft_79318/draft_79318_fingerprints_maccs_canonical_success.tsv b/processed_data/draft_79318/draft_79318_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..94ccab215 --- /dev/null +++ b/processed_data/draft_79318/draft_79318_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,122 @@ +id bits.on +draft_79318_00001 108,114,115,116,118,144,147,149,150,152,154,155,160,162,163,164,165 +draft_79318_00002 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99,109,116,123,126,129,136,138,140,146,149,153,154,155,157,159,160,164 +draft_79318_00013 36,47,65,81,83,87,88,96,103,105,106,107,120,121,134,137,156,161,162,163,165 +draft_79318_00014 57,72,83,96,108,109,114,115,116,118,120,123,128,129,132,137,138,147,149,153,155,157,159,160,164,165 +draft_79318_00015 89,93,113,125,126,127,139,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +draft_79318_00016 57,66,74,89,98,108,109,112,115,120,123,137,138,141,149,153,157,159,160,163,164,165 +draft_79318_00017 57,83,96,137,152,160,162,164,165 +draft_79318_00018 72,82,104,109,113,126,127,132,138,139,143,147,152,153,155,157,159,162,163,164,165 +draft_79318_00019 53,74,89,112,123,126,131,139,141,146,149,152,157,159,160,164 +draft_79318_00020 62,65,80,98,120,121,125,137,142,145,156,161,162,163,165 +draft_79318_00021 72,87,103,104,107,109,113,123,126,127,132,134,139,143,144,146,150,152,153,154,155,157,159,162,163,164,165 +draft_79318_00022 99,113,123,126,127,143,149,152,154,157,159,160,162,163,164,165 +draft_79318_00023 46,87,107,113,127,134,139,143,144,150,152,157,162,163,164,165 +draft_79318_00024 57,83,96,137,149,152,160,162,164,165 +draft_79318_00025 105,114,125,145,149,155,160,162,163,165 +draft_79318_00026 24,49,56,63,70,71,80,94,102,119,122,124,130,133,135,136,140,142,144,146,148,150,156,158,159,160,161,162,163,164,165 +draft_79318_00027 54,72,74,82,85,90,95,97,100,104,109,116,122,131,132,138,139,141,148,149,152,153,155,156,157,158,159,160,161,164 +draft_79318_00028 96,105,108,116,125,144,145,147,160,162,163,165 +draft_79318_00029 144,149,150,154,160,162,163,164,165 +draft_79318_00030 144,149,150,154,160,162,163,164,165 +draft_79318_00031 65,98,121,137,149,160,161,162,163,165 +draft_79318_00032 109,113,125,126,127,143,145,152,153,154,155,157,159,162,163,164,165 +draft_79318_00033 113,125,127,139,143,145,152,154,157,159,162,163,164,165 +draft_79318_00034 29,48,74,102,106,112,113,124,125,126,127,130,140,143,145,146,148,149,152,157,159,160,162,163,164,165 +draft_79318_00035 34,99,108,115,149,155,160 +draft_79318_00036 125,145,152,154,160,162,163,164,165 +draft_79318_00037 46,65,75,80,85,86,87,90,92,97,98,100,104,107,108,110,111,115,117,120,121,122,125,132,133,134,135,136,137,138,142,144,145,146,147,148,149,150,151,152,153,154,155,156,158,159,160,161,162,163,164,165 +draft_79318_00038 57,74,98,109,115,116,118,123,126,127,128,129,132,137,138,143,147,149,153,155,157,159,160,163,164,165 +draft_79318_00039 105,125,145,149,160,162,163,165 +draft_79318_00040 25,53,65,74,77,80,82,87,98,100,103,106,107,114,120,121,131,133,134,135,137,141,142,149,151,153,155,156,158,160,161,162,163,165 +draft_79318_00041 66,74,89,93,112,113,125,126,127,132,136,141,143,145,146,149,152,154,155,157,159,160,162,163,164,165 +draft_79318_00042 50,66,74,76,99,108,112,115,116,118,141,147,149,150,152,154,160,163,164,165 +draft_79318_00043 46,87,107,113,125,126,127,134,143,144,145,150,152,157,162,163,164,165 +draft_79318_00044 84,97,118,123,126,127,129,132,133,135,143,144,145,147,150,151,152,154,156,157,158,159,161,162,163,164,165 +draft_79318_00045 39,40,48,51,55,58,59,60,61,64,67,69,73,81,88,89,93,102,106,112,113,124,125,126,127,130,131,136,139,140,143,144,145,146,148,150,152,154,157,159,160,162,163,164,165 +draft_79318_00046 89,93,113,125,126,127,131,139,140,143,144,145,146,149,150,152,154,157,159,160,162,163,164,165 +draft_79318_00047 36,47,65,81,83,88,96,105,120,121,137,156,161,162,163,165 +draft_79318_00048 108,109,114,115,116,118,123,126,128,129,136,138,140,141,144,146,147,149,150,153,154,155,157,159,160,162,163,164,165 +draft_79318_00049 51,55,58,59,60,61,64,67,73,81,88,102,112,113,124,125,127,130,131,136,139,140,143,145,146,148,152,157,159,162,163,164,165 +draft_79318_00050 62,65,80,87,92,97,98,103,107,110,117,121,125,133,134,135,137,142,144,145,150,151,154,156,158,161,162,163,164,165 +draft_79318_00051 29,48,62,102,106,112,113,124,125,126,127,130,140,143,144,145,146,148,150,152,157,159,162,163,164,165 +draft_79318_00052 109,114,115,116,118,123,125,126,132,136,138,140,144,145,146,147,150,153,154,155,157,159,160,162,163,164,165 +draft_79318_00053 37,38,65,75,77,79,80,83,85,89,92,93,95,96,97,98,105,106,110,113,117,120,121,122,127,136,137,141,142,143,144,148,149,150,154,156,158,159,160,161,162,163,164,165 +draft_79318_00054 32,33,64,67,75,81,83,88,89,92,94,96,99,103,105,106,107,110,112,117,121,122,124,127,129,134,136,137,143,148,150,154,156,158,159,161,163,164,165 +draft_79318_00055 23,25,43,65,77,79,83,93,96,97,105,106,110,117,120,121,123,126,131,133,135,137,142,151,154,156,157,158,159,160,161,162,163,164,165 +draft_79318_00056 23,57,66,72,74,83,93,96,105,106,110,112,113,115,117,123,126,127,132,137,141,143,144,146,149,151,152,154,156,157,158,159,160,161,162,163,164,165 +draft_79318_00057 66,74,96,105,108,112,115,116,141,144,147,149,152,154,160,162,163,164,165 +draft_79318_00058 66,76,87,96,99,101,103,105,107,112,134,150,163,165 +draft_79318_00059 30,49,74,82,85,86,93,95,100,104,109,111,112,115,116,122,132,138,139,141,147,148,149,153,155,157,158,160,161,164 +draft_79318_00060 105,125,145,162,163,165 +draft_79318_00061 99,154,162,163,164,165 +draft_79318_00062 57,98,105,113,123,125,127,137,143,145,152,154,159,162,163,164,165 +draft_79318_00063 21,22,41,66,74,76,95,99,103,107,112,113,123,125,126,127,134,143,145,146,149,150,152,154,157,159,160,161,162,163,164,165 +draft_79318_00064 108,109,114,115,116,118,123,126,128,129,132,136,138,140,141,146,147,149,153,154,155,157,159,160,164 +draft_79318_00065 24,49,56,63,70,71,84,87,94,102,103,107,119,122,124,130,133,134,135,142,144,148,150,151,156,158,159,161,162,163,164,165 +draft_79318_00066 118,123,126,127,129,132,136,140,143,144,145,146,147,150,152,154,157,159,162,163,164,165 +draft_79318_00067 16,19,22,57,66,76,87,96,98,99,101,103,105,107,112,134,137,145,150,152,157,163,164,165 +draft_79318_00068 108,109,114,115,116,118,123,126,129,132,136,138,140,144,146,147,149,150,153,154,155,157,159,160,162,163,164,165 +draft_79318_00069 125,133,135,145,151,156,158,161,162,163,165 +draft_79318_00070 37,74,77,85,86,87,93,103,106,107,110,117,122,133,134,135,142,144,148,149,150,151,154,156,158,160,161,162,163,164,165 +draft_79318_00071 109,114,123,126,153,154,155,157,159,160,162,163,164,165 +draft_79318_00072 109,113,114,123,126,127,139,143,146,152,153,154,155,157,159,160,162,163,164,165 +draft_79318_00073 66,74,86,108,109,112,113,114,115,125,126,127,138,141,143,145,146,149,152,153,155,157,159,160,162,163,164,165 +draft_79318_00074 38,41,42,51,52,59,60,61,62,64,65,67,73,75,77,79,80,81,83,84,87,88,94,96,97,102,103,106,107,112,120,121,122,124,130,133,134,135,137,142,144,148,150,151,156,158,161,162,163,164,165 +draft_79318_00075 24,38,42,49,56,63,65,70,71,77,79,80,87,94,97,98,102,103,106,107,112,119,121,122,124,125,130,133,134,135,136,137,140,142,144,145,146,148,150,151,156,158,159,161,162,163,164,165 +draft_79318_00076 96,105,125,144,145,162,163,165 +draft_79318_00077 72,93,113,126,127,139,143,144,150,152,157,159,160,162,163,164,165 +draft_79318_00078 23,75,82,85,91,97,98,100,104,106,109,110,111,114,115,117,118,121,122,123,126,128,129,132,137,138,139,146,147,148,149,150,152,153,154,155,156,157,158,159,160,161,163,164,165 +draft_79318_00079 24,25,49,52,63,65,70,71,75,77,78,79,80,82,83,85,86,87,90,91,94,96,97,98,100,102,103,104,106,107,111,117,119,120,121,122,124,128,129,130,133,134,137,138,142,147,148,150,151,153,155,156,158,159,161,162,163,164,165 +draft_79318_00080 65,83,96,105,121,137,151,156,161,162,163,165 +draft_79318_00081 72,93,99,113,126,127,139,143,144,149,150,152,157,159,160,162,163,164,165 +draft_79318_00082 47,52,59,64,65,66,69,74,75,77,79,80,81,84,88,92,93,94,95,97,98,106,110,112,113,117,120,121,122,124,127,130,133,135,137,141,142,143,144,148,149,150,151,154,156,160,161,162,163,164,165 +draft_79318_00083 41,52,65,66,75,77,79,80,83,87,94,96,100,103,107,111,112,114,115,116,118,120,121,122,124,128,129,134,137,142,147,148,153,155,156,158,160,161,162,163,165 +draft_79318_00084 24,32,33,51,55,58,60,61,67,69,70,71,72,73,88,93,94,102,106,112,117,124,126,130,136,146,148,149,151,156,157,159,160,161,164 +draft_79318_00085 66,74,91,92,108,110,112,114,115,116,117,128,141,149,151,154,155,156,158,160,161,164 +draft_79318_00086 93,133,135,144,149,150,151,156,158,160,161,162,163,165 +draft_79318_00087 52,62,63,65,70,71,75,80,94,98,99,100,102,111,117,119,120,121,122,124,129,130,133,137,142,145,148,150,153,156,158,161,162,163,164,165 +draft_79318_00088 105,125,145,162,163,165 +draft_79318_00089 62,65,75,80,83,85,86,93,96,98,100,108,111,115,116,118,120,121,122,137,142,147,148,150,153,156,158,160,161,162,163,165 +draft_79318_00090 13,24,30,49,62,65,71,75,80,83,85,86,93,94,96,98,100,102,108,111,112,115,116,118,120,121,122,124,127,132,137,142,143,147,148,150,153,156,158,160,161,162,163,164,165 +draft_79318_00091 90,91,108,113,114,115,116,118,127,128,129,139,143,144,147,150,152,155,157,160,162,163,164,165 +draft_79318_00092 72,82,104,108,109,113,114,115,116,118,126,127,128,129,132,138,139,143,147,152,153,155,157,159,160,162,163,164,165 +draft_79318_00093 62,65,80,83,96,98,120,121,137,142,151,156,161,162,163,165 +draft_79318_00094 74,141,144,149,150,160,162,163,165 +draft_79318_00095 90,91,108,113,114,115,116,118,127,128,129,139,143,144,147,150,152,155,157,160,162,163,164,165 +draft_79318_00096 74,141,149,160,162,163,165 +draft_79318_00097 62,87,103,107,125,134,144,145,150,162,163,165 +draft_79318_00098 62,87,103,107,125,134,144,145,150,162,163,165 +draft_79318_00099 21,22,66,74,76,99,103,107,109,112,113,123,125,126,127,134,143,145,146,149,150,152,153,154,155,157,159,160,162,163,164,165 +draft_79318_00100 52,57,62,65,72,75,77,79,80,83,87,94,95,96,97,100,103,107,108,109,111,112,114,115,120,121,122,123,124,128,129,132,134,137,138,142,144,147,148,150,152,153,155,156,157,158,159,160,161,162,163,164,165 +draft_79318_00101 23,72,74,93,106,110,113,117,123,126,127,141,143,144,146,149,150,151,152,154,156,157,158,159,160,161,162,163,164,165 +draft_79318_00102 105,125,145,162,163,165 +draft_79318_00103 30,49,74,75,83,85,86,93,95,96,100,108,111,112,115,116,118,121,122,123,137,147,148,149,150,153,154,156,157,158,159,160,161,164,165 +draft_79318_00104 34,99,162,163,165 +draft_79318_00105 66,74,112,113,127,131,139,141,143,144,149,150,152,157,159,160,162,163,164,165 +draft_79318_00106 29,48,102,103,106,109,112,118,124,126,128,130,132,134,138,140,146,147,148,153,155,157,159,164 +draft_79318_00107 29,48,102,103,106,112,115,124,126,130,132,134,138,140,141,146,148,149,152,153,155,157,159,160,164 +draft_79318_00108 29,48,102,106,109,112,114,124,126,128,130,138,140,141,146,148,149,153,155,157,159,160,164 +draft_79318_00109 46,66,74,87,107,112,113,125,127,131,134,139,143,144,145,149,150,152,157,159,160,162,163,164,165 +draft_79318_00110 160,162,163,165 +draft_79318_00111 29,48,102,106,109,112,114,115,118,124,126,128,130,132,138,140,141,146,147,148,149,153,155,157,159,160,164 +draft_79318_00112 72,87,103,107,113,125,126,127,134,139,143,144,145,150,152,157,159,162,163,164,165 +draft_79318_00113 24,42,71,78,89,93,94,95,102,106,107,108,109,111,112,119,123,124,125,126,130,134,140,141,142,144,145,146,149,150,153,154,155,156,157,159,160,161,162,163,164,165 +draft_79318_00114 29,48,74,102,106,112,124,126,130,140,141,146,148,149,152,157,159,160,164 +draft_79318_00115 82,90,91,92,98,100,104,110,111,117,118,121,127,129,132,137,143,147,151,153,154,156,158,161,163,164,165 +draft_79318_00116 34,50,66,74,76,96,99,105,108,112,116,147,149,150,160,163,165 +draft_79318_00117 34,50,76,99,108,115,116,129,147,149,160,163,165 +draft_79318_00118 105,125,145,162,163,165 +draft_79318_00119 29,48,102,106,112,113,124,125,126,127,130,140,143,145,146,148,152,157,159,162,163,164,165 +draft_79318_00120 37,43,77,87,103,106,107,110,117,125,131,133,134,135,142,144,145,150,151,154,156,158,161,162,163,164,165 +draft_79318_00121 11,50,66,74,76,99,105,112,116,141,145,149,160,163,165 diff --git a/processed_data/draft_79318/draft_79318_fingerprints_maccs_isomeric_success.tsv b/processed_data/draft_79318/draft_79318_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..df4be0633 --- /dev/null +++ b/processed_data/draft_79318/draft_79318_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,16 @@ +id bits.on +draft_79318_00012 99,109,116,123,126,129,136,138,140,146,149,153,154,155,157,159,160,164 +draft_79318_00022 99,113,123,126,127,143,149,152,154,157,159,160,162,163,164,165 +draft_79318_00035 34,99,108,115,149,155,160 +draft_79318_00037 46,65,75,80,85,86,87,90,92,97,98,100,104,107,108,110,111,115,117,120,121,122,125,132,133,134,135,136,137,138,142,144,145,146,147,148,149,150,151,152,153,154,155,156,158,159,160,161,162,163,164,165 +draft_79318_00042 50,66,74,76,99,108,112,115,116,118,141,147,149,150,152,154,160,163,164,165 +draft_79318_00058 66,76,87,96,99,101,103,105,107,112,134,150,163,165 +draft_79318_00061 99,154,162,163,164,165 +draft_79318_00067 16,19,22,57,66,76,87,96,98,99,101,103,105,107,112,134,137,145,150,152,157,163,164,165 +draft_79318_00079 24,25,49,52,63,65,70,71,75,77,78,79,80,82,83,85,86,87,90,91,94,96,97,98,100,102,103,104,106,107,111,117,119,120,121,122,124,128,129,130,133,134,137,138,142,147,148,150,151,153,155,156,158,159,161,162,163,164,165 +draft_79318_00081 72,93,99,113,126,127,139,143,144,149,150,152,157,159,160,162,163,164,165 +draft_79318_00087 52,62,63,65,70,71,75,80,94,98,99,100,102,111,117,119,120,121,122,124,129,130,133,137,142,145,148,150,153,156,158,161,162,163,164,165 +draft_79318_00089 62,65,75,80,83,85,86,93,96,98,100,108,111,115,116,118,120,121,122,137,142,147,148,150,153,156,158,160,161,162,163,165 +draft_79318_00090 13,24,30,49,62,65,71,75,80,83,85,86,93,94,96,98,100,102,108,111,112,115,116,118,120,121,122,124,127,132,137,142,143,147,148,150,153,156,158,160,161,162,163,164,165 +draft_79318_00103 30,49,74,75,83,85,86,93,95,96,100,108,111,112,115,116,118,121,122,123,137,147,148,149,150,153,154,156,157,158,159,160,161,164,165 +draft_79318_00113 24,42,71,78,89,93,94,95,102,106,107,108,109,111,112,119,123,124,125,126,130,134,140,141,142,144,145,146,149,150,153,154,155,156,157,159,160,161,162,163,164,165 diff --git a/processed_data/draft_79318/draft_79318_fingerprints_pubchem_canonical_success.tsv b/processed_data/draft_79318/draft_79318_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..7de880b59 --- /dev/null +++ b/processed_data/draft_79318/draft_79318_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,122 @@ +id bits.on +draft_79318_00001 10,11,12,19,179,180,256,284,285,287,333,334,342,345,353,356,357,371,372,375,385,417,421,431,433,435,442,444,447,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,619,624,635,641,661,665,669,672,673,678,679,680,685,689,693,697,698,705,709,710,711,713,756,819 +draft_79318_00002 10,11,12,15,16,19,144,146,147,179,182,256,257,284,285,286,287,301,333,345,346,347,352,353,356,359,366,367,371,372,373,374,377,385,388,391,397,406,417,419,423,435,436,442,443,446,447,448,450,454,465,468,478,492,496,497,503,516,517,522,524,531,539,540,541,546,547,550,556,577,583,586,593,594,600,602,613,614,615,617,622,629,638,645,657,658,681,684,692,703 +draft_79318_00003 10,11,12,15,144,146,147,284,285,286,333,345,346,352,366,375,391,392,541,593,614,657 +draft_79318_00004 10,11,15,19,179,181,182,284,285,286,287,333,342,345,346,352,353,366,375,391,392,421,433,444,536,537,541,580,583,593,603,614,657,684,686 +draft_79318_00005 10,11,12,15,144,146,147,179,180,256,284,285,286,333,341,345,346,352,356,366,371,372,377,378,385,391,392,417,435,438,442,447,450,465,471,491,496,503,517,521,525,541,546,547,550,553,557,565,571,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684 +draft_79318_00006 10,11,12,15,16,179,181,182,284,285,286,333,345,346,352,366,391,392,420,430,541,569,583,593,614,657,677,684 +draft_79318_00007 10,11,12,179,180,186,187,256,258,284,285,333,334,345,356,357,371,372,375,385,386,417,431,435,442,447,471,491,517,521,525,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,714,735,756,777,798,819 +draft_79318_00008 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10,11,19,44,45,179,180,256,284,285,287,298,309,328,329,331,333,342,345,353,356,371,372,382,383,385,407,417,435,442,447,471,491,499,510,521,525,542,549,553,555,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,671,676,678,679,680,681,690,724,755,766,787,818,829 +draft_79318_00024 10,11,19,144,147,256,257,284,285,287,333,342,345,353,356,371,372,375,382,385,406,410,417,421,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,615,620,621,624,627,633,635,638,641,642,652,656,661,665,667,669,672,673,678,679,680,681,685 +draft_79318_00025 10,11,12,179,180,186,187,256,258,284,285,333,334,345,356,357,371,372,375,385,386,417,431,435,442,447,471,491,517,521,525,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,714,735,756,777,798,819 +draft_79318_00026 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10,11,12,19,20,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,407,417,421,431,433,435,442,444,447,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,693,694,697,698,699,705,706,709,710,711,715,778 +draft_79318_00034 10,11,12,13,19,20,21,31,179,180,186,187,193,194,256,258,260,284,285,287,315,333,334,336,342,345,353,356,357,371,372,375,382,383,385,408,412,417,426,431,435,442,447,457,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,596,600,604,607,609,619,620,635,638,641,642,652,656,661,665,669,678,679,680,681,689,690,697,698,700,709,710,711,713,715,778 +draft_79318_00035 10,11,12,284,285,333,334,336,345,375,417,435,442,447,491,517,525,557,600,641,661,679,709 +draft_79318_00036 10,11,12,19,179,180,186,187,256,258,284,285,287,333,334,342,345,353,356,357,371,372,375,385,417,421,431,433,435,442,444,447,471,491,494,517,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,619,624,635,641,661,665,669,672,673,678,679,680,685,689,693,697,698,705,709,710,711,714,777 +draft_79318_00037 10,11,12,13,15,16,19,20,44,179,180,181,182,186,188,189,193,256,257,258,284,285,286,287,298,300,328,329,331,333,334,336,341,342,345,346,352,353,356,357,359,366,371,372,373,374,375,377,378,385,388,391,392,393,394,397,404,417,419,421,431,433,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,510,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,555,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,644,646,647,657,658,661,665,666,669,671,672,673,674,676,678,679,680,684,685,686,688,689,693,696,697,705,709,710,711,731,740,759,794,803,822 +draft_79318_00038 10,11,12,19,20,179,182,284,285,287,333,334,336,345,347,348,353,367,368,375,381,406,564,583,611,615,638,662,681,691,701,709 +draft_79318_00039 10,11,12,13,179,180,186,187,193,194,200,201,256,258,260,262,284,285,333,334,345,356,357,371,372,375,385,386,417,431,435,442,447,471,491,517,521,525,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,714,735,756,777,798,819 +draft_79318_00040 10,11,12,15,16,17,38,179,181,182,256,257,284,285,286,295,300,333,339,341,345,346,352,366,375,376,380,390,391,393,394,397,404,419,451,454,485,488,505,520,529,541,561,573,597,637,644,655 +draft_79318_00041 10,11,12,13,19,20,179,180,186,187,256,258,284,285,287,333,334,335,342,345,353,356,357,367,371,372,375,382,383,385,406,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,579,580,583,585,589,590,595,596,598,600,604,605,607,609,619,620,624,627,635,638,641,642,652,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,694,697,698,699,705,706,709,710,711,712,713,714,715,777,778 +draft_79318_00042 10,11,12,19,179,183,284,285,287,333,334,335,342,345,353,375,417,421,431,433,435,442,444,447,491,517,525,554,557,565,583,641,661,665,672,673,679,680,689,697,698,709,710,711,712 +draft_79318_00043 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10,11,12,19,20,21,34,179,180,186,187,256,258,284,285,287,294,309,333,334,342,345,353,354,356,357,367,371,372,375,382,383,384,385,406,407,409,415,417,421,431,433,435,442,444,447,458,459,460,466,471,477,482,491,494,499,517,521,525,532,533,535,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,721,737,741,757,763,778,784,800,804,820,826 +draft_79318_00046 10,11,12,19,20,21,179,180,186,187,256,258,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,626,627,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +draft_79318_00047 10,11,15,34,144,146,147,179,180,256,257,258,284,285,286,294,333,341,345,352,354,356,358,359,366,369,371,372,374,377,378,384,385,387,388,391,397,404,413,417,419,422,432,435,438,442,443,447,448,450,454,465,471,472,473,474,475,476,481,483,490,491,492,496,501,503,507,508,509,514,517,521,522,524,525,531,532,533,534,539,540,541,546,547,550,553,556,557,565,571,577,579,583,585,586,587,593,596,600,601,604,608,609,614,619,629,634,635,641,658,661,665,666,669,678,679,680,684,768,831 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10,11,12,13,19,20,21,31,179,180,186,187,193,194,200,201,256,258,260,262,284,285,287,315,333,334,342,345,353,356,357,371,372,382,383,385,408,412,417,426,431,435,442,447,457,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,596,600,604,607,609,619,620,635,638,641,642,652,656,661,665,669,678,679,680,681,689,690,697,698,699,709,710,711,713,757,820 +draft_79318_00052 10,11,12,13,19,20,21,179,180,186,187,256,258,284,285,287,333,334,345,347,353,356,357,367,371,372,375,381,385,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,595,596,598,600,604,605,609,615,619,620,624,635,638,641,642,656,661,665,667,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +draft_79318_00053 10,11,12,15,16,17,19,20,144,146,147,179,181,182,256,257,258,259,284,285,286,287,333,341,352,353,356,358,359,360,366,374,375,376,377,378,379,380,382,385,387,388,389,390,391,392,397,398,404,417,419,421,432,438,439,440,442,443,444,448,450,451,452,454,465,473,483,485,486,488,492,494,495,496,500,505,507,520,522,524,531,536,537,539,541,546,548,550,554,556,561,570,573,581,586,594,597,602,603,612,614,622,625,629,637,646,647,648,651,655,658,674,675 +draft_79318_00054 10,11,12,15,19,20,34,38,39,40,144,146,147,179,183,284,285,286,287,294,295,306,333,334,336,343,344,345,352,353,354,361,362,391,417,421,435,440,442,444,447,452,491,517,525,530,536,557,580,583,593,600,614,641,646,651,657,661,679,680,684,685,686,688,709,710,711,713 +draft_79318_00055 10,11,12,15,16,19,20,144,146,147,179,180,256,257,258,284,285,286,287,300,333,341,345,352,356,358,359,367,371,372,375,376,377,378,380,381,385,387,388,390,391,393,394,397,400,401,404,406,417,419,421,432,435,438,442,443,447,450,451,452,453,454,465,471,473,483,485,486,488,489,491,496,500,503,505,507,517,520,521,524,525,528,531,539,540,546,547,548,550,553,556,557,560,561,565,570,571,573,577,579,583,585,586,593,596,597,600,601,604,608,609,612,614,619,629,634,635,637,641,644,648,655,658,661,665,666,669,675,678,679,680,684,771,834 +draft_79318_00056 10,11,12,15,19,20,144,150,179,180,256,284,285,286,287,300,333,334,338,342,345,353,356,357,366,371,372,375,381,382,383,385,391,393,394,406,417,421,431,435,442,447,452,453,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,560,565,566,568,571,574,575,579,583,585,590,595,596,600,604,605,607,609,613,615,619,620,621,623,627,631,633,635,638,641,642,647,652,656,661,663,665,667,669,678,679,680,681,689,690,691,697,698,699,700,701,702,709,710,711,736,757,762,799,820,825 +draft_79318_00057 10,11,12,13,19,144,148,179,180,256,284,285,287,333,334,335,342,345,353,356,357,371,372,375,385,417,421,431,433,435,442,444,447,471,491,494,521,525,536,553,554,557,565,571,579,580,583,585,596,598,600,604,609,619,624,635,641,661,665,669,672,673,678,679,680,685,689,693,697,698,705,709,710,711,712,713,714,735,756,777,798,819,840,861 +draft_79318_00058 10,11,12,38,39,40,41,144,145,148,151,152,158,284,285,295,333,334,336,343,344,345,361,362,417,442,491,525,530,551,557,583,592,641,661,679,680,689,697,698,709,710,711,713,840,844,858,861,865,879 +draft_79318_00059 10,11,15,19,284,285,286,287,309,345,346,347,352,353,366,367,375,391,392,407,541,567,572,660 +draft_79318_00060 10,11,12,13,179,180,186,187,193,194,200,201,256,258,260,262,284,285,333,334,345,356,357,371,372,385,386,417,431,435,442,447,471,491,517,521,525,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,714,735,756,777,798,819 +draft_79318_00061 10,11,12,19,179,180,256,284,285,287,333,334,345,347,353,356,357,367,371,372,385,417,421,431,435,437,442,444,447,449,471,491,517,521,525,553,554,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,672,673,678,679,680,689,709,710,711 +draft_79318_00062 10,11,12,19,20,179,180,182,186,256,257,258,284,285,287,333,334,342,345,353,356,357,371,372,381,382,383,385,386,406,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,579,580,583,585,590,595,596,598,600,604,605,607,609,615,619,620,621,623,624,627,633,635,638,641,642,652,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,694,695,697,699,705,706,707,709,710,711,757,820 +draft_79318_00063 10,11,12,13,15,19,20,38,39,116,117,179,180,186,187,256,258,284,285,286,287,295,333,334,335,336,340,342,343,345,347,352,353,356,357,361,367,371,372,375,381,382,383,385,406,417,420,421,430,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,549,553,557,565,566,569,571,574,575,579,580,583,585,590,595,596,600,604,605,607,609,615,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,677,678,679,680,681,682,685,689,690,697,699,700,709,710,711,712,713,736,799 +draft_79318_00064 10,11,12,13,19,20,21,284,285,287,333,334,336,345,347,353,367,375,381,406,421,441,444,453,536,580,583,615,638,680,681,685,689,690,693,709,710,711 +draft_79318_00065 10,11,15,16,19,20,38,39,179,180,256,284,285,286,295,300,302,333,341,343,345,352,356,363,371,372,377,378,385,394,396,402,417,424,435,438,442,447,450,455,456,465,471,491,502,503,504,515,521,525,546,547,550,551,553,557,559,565,571,579,583,585,592,593,596,599,600,601,604,608,609,619,634,635,641,661,665,666,669,678,679,680,684,729,751,753,772,792,814,816,835 +draft_79318_00066 10,11,12,13,19,20,21,179,180,186,187,193,194,256,284,285,287,333,334,340,342,345,347,353,356,357,367,371,372,381,385,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,595,596,598,600,604,605,609,615,619,620,624,635,638,641,642,656,661,665,667,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +draft_79318_00067 10,11,12,19,38,39,40,116,119,144,145,148,151,152,158,159,165,284,285,287,295,333,334,336,340,342,343,345,347,353,361,367,406,417,442,491,525,530,551,557,583,592,615,638,641,661,679,680,681,689,690,697,698,699,700,709,710,711,713,778,798,799,819,820,840,841,844,858,861,862,865,879 +draft_79318_00068 10,11,12,13,19,20,21,179,180,256,284,285,287,333,334,345,347,353,356,357,367,371,372,375,381,385,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,595,596,598,600,604,605,609,615,619,620,624,635,638,641,642,656,661,665,667,669,672,673,678,679,680,681,682,685,687,688,689,690,693,697,699,705,709,710,711,713,756,819 +draft_79318_00069 10,11,12,15,179,180,186,187,256,258,284,285,286,300,333,341,345,352,356,371,372,377,378,385,391,393,394,417,435,438,442,447,450,465,471,491,496,503,517,521,525,546,547,550,553,557,565,571,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684 +draft_79318_00070 10,11,12,15,16,19,38,39,179,180,256,284,285,286,287,295,300,333,341,343,345,352,356,363,366,371,372,375,376,377,378,385,391,392,393,394,417,421,435,438,442,447,450,452,465,471,491,496,502,503,504,517,521,525,527,530,541,546,547,550,551,553,557,561,565,571,579,583,585,586,592,593,596,599,600,601,604,608,609,614,619,629,634,635,637,641,644,646,647,655,658,661,665,666,669,675,678,679,680,684,730,751,774,793,814,837 +draft_79318_00071 10,11,12,19,20,179,180,256,284,285,287,333,334,345,347,353,356,357,367,371,372,375,381,385,406,417,421,431,435,441,442,444,447,453,471,491,494,517,521,525,536,549,553,554,557,565,571,574,575,579,580,583,585,595,596,598,600,604,605,609,615,619,620,624,635,638,641,642,656,661,665,667,669,672,673,678,679,680,681,685,689,690,693,699,705,709,710,711 +draft_79318_00072 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,595,596,598,600,604,605,607,609,615,618,619,620,624,635,638,641,642,652,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,701,702,705,706,709,710,711,715,778 +draft_79318_00073 10,11,12,13,19,20,179,180,186,187,193,194,256,258,260,284,285,287,333,334,335,342,345,347,353,356,357,367,371,372,375,382,383,385,406,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,615,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,682,689,690,697,698,699,700,709,710,711,712,713,715,736,778,799 +draft_79318_00074 10,11,12,15,16,17,19,24,25,26,34,38,39,144,146,147,179,180,256,257,258,284,285,286,288,294,295,300,301,333,334,341,343,345,352,354,356,357,358,359,363,364,371,372,376,377,378,379,380,384,385,388,391,394,397,413,415,417,419,420,423,430,431,432,435,438,439,442,443,447,450,451,454,458,465,466,467,468,471,478,483,487,488,491,496,501,502,504,508,516,518,521,524,525,531,532,534,539,546,550,551,553,556,557,561,565,569,571,578,579,583,585,586,587,592,593,594,596,599,600,601,602,604,608,609,610,614,617,619,622,629,634,635,636,641,645,655,657,658,661,665,666,669,675,677,678,679,680,684,689,709,710,711,717,739,753,772,780,802,816,835 +draft_79318_00075 10,11,12,15,16,17,19,20,21,24,25,26,38,39,179,180,181,182,186,256,257,258,284,285,286,288,295,300,302,333,334,341,343,345,346,352,356,357,359,363,364,366,371,372,373,374,376,377,378,379,380,385,388,391,393,394,396,397,402,404,417,419,424,431,435,436,438,439,442,443,446,447,448,450,451,454,455,456,465,471,473,483,485,488,491,492,496,502,503,504,507,515,520,521,522,524,525,531,539,541,546,547,548,550,551,553,556,557,559,561,565,570,571,577,578,579,583,585,586,592,593,594,596,597,599,600,601,602,604,608,609,610,612,614,619,629,634,635,637,641,649,655,657,658,661,665,666,669,675,678,679,680,684,689,709,710,711,717,730,738,750,751,760,771,772,780,793,801,813,814,823,834,835 +draft_79318_00076 10,11,12,13,144,148,179,180,186,187,193,194,256,258,260,284,285,333,334,345,356,357,371,372,385,386,417,431,435,442,447,471,491,517,521,525,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,735,756,798,819,840,861 +draft_79318_00077 10,11,19,20,179,180,256,284,285,287,309,333,342,345,353,356,367,371,372,375,382,383,385,406,407,417,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,690,762,825 +draft_79318_00078 10,11,12,15,19,20,179,181,182,284,285,286,287,309,333,339,340,341,342,345,346,347,352,353,366,367,375,381,391,392,406,407,421,452,453,541,572,583,593,613,614,618,638,639,646,647,657,680,681,684,689,690,699 +draft_79318_00079 10,11,12,15,16,17,19,20,38,144,146,147,179,181,182,256,257,284,285,286,295,300,301,302,333,334,343,345,346,352,356,357,359,363,366,371,372,373,374,376,377,385,388,391,392,393,394,397,402,404,417,419,424,431,435,436,442,443,446,447,448,450,451,454,456,465,471,473,483,491,492,496,502,503,504,507,517,520,521,522,524,525,529,531,539,540,541,546,547,550,551,553,556,557,561,565,570,571,577,578,579,583,585,586,592,593,594,596,597,599,600,601,604,608,609,612,614,619,629,634,635,637,641,644,655,657,658,661,665,666,669,678,679,684,709,710 +draft_79318_00080 10,11,12,15,144,146,147,179,180,256,257,258,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,378,385,386,387,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711,759,822 +draft_79318_00081 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +draft_79318_00082 10,11,12,15,16,17,19,34,179,181,182,256,257,284,285,286,287,294,300,301,333,334,335,341,345,352,353,356,358,359,369,375,376,377,380,382,388,390,391,397,399,404,413,417,419,421,423,432,438,440,442,443,444,450,451,452,454,468,473,474,476,478,483,485,486,487,488,490,491,495,496,500,505,507,516,518,519,520,523,524,536,537,539,546,548,557,561,570,571,573,580,586,593,597,612,614,617,645,648,655,658,666,675,709,712 +draft_79318_00083 10,11,12,15,16,17,38,144,146,147,179,180,256,257,258,284,285,286,295,301,333,334,335,343,345,346,352,356,357,363,366,371,372,374,375,376,380,385,390,391,397,404,417,419,420,423,430,431,435,442,447,448,451,454,468,471,485,487,488,491,492,497,502,504,505,516,517,518,520,521,522,525,541,551,553,557,561,565,569,571,573,579,583,585,592,593,596,597,599,600,604,608,609,614,619,635,637,641,655,661,665,669,677,678,679,680,684,689,697,698,709,710,711,712,713,718,781 +draft_79318_00084 10,15,19,20,34,284,287,294,300,302,306,367,369,375,415,458,460 +draft_79318_00085 10,11,12,15,19,284,285,286,287,300,333,334,335,336,339,341,345,346,352,353,366,375,391,393,394,421,440,444,452,529,536,541,580,583,593,614,644,646,647,657,680,684,685,689,709,710,711,712,713 +draft_79318_00086 10,11,12,15,179,180,256,284,285,286,300,333,334,341,345,352,356,357,366,371,372,375,377,378,385,391,393,394,417,431,435,438,442,447,450,465,471,491,496,503,517,521,525,529,541,546,547,550,553,557,565,571,579,583,585,586,593,596,600,601,604,608,609,614,619,629,634,635,641,644,658,661,665,666,669,678,679,680,684,689,709,710,711,759,822 +draft_79318_00087 10,11,12,15,16,19,179,181,182,184,185,186,256,257,284,285,286,301,302,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,377,385,388,391,397,404,417,419,424,431,435,436,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,516,517,521,522,524,525,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,709,710,711 +draft_79318_00088 10,11,12,179,180,186,187,256,258,284,285,333,334,345,356,357,371,372,385,386,417,431,435,442,447,471,491,517,521,525,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,697,709,710,711,713,756,819 +draft_79318_00089 10,11,12,15,16,144,146,147,179,181,182,256,257,284,285,286,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,431,435,436,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +draft_79318_00090 10,11,12,15,16,19,144,146,147,179,181,182,256,257,284,285,286,302,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,375,377,385,388,391,392,396,397,404,417,419,431,435,436,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,515,517,521,522,524,525,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +draft_79318_00091 10,11,12,19,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,689,690,697,698,699,709,710,711,757,820 +draft_79318_00092 10,11,12,13,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,549,553,557,565,566,568,571,572,574,575,579,583,585,590,595,596,600,604,605,607,609,615,619,620,621,627,633,635,638,641,642,652,656,661,663,664,665,667,669,678,679,680,681,689,690,697,698,699,709,710,711,715,778 +draft_79318_00093 10,11,12,15,16,144,146,147,179,181,182,256,257,258,259,284,285,286,300,333,334,341,345,346,352,356,357,358,359,366,371,372,373,374,377,385,388,391,393,394,397,400,401,404,417,419,431,432,435,436,438,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,528,529,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,644,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +draft_79318_00094 10,11,12,179,180,256,284,285,333,334,336,345,356,357,371,372,375,385,417,431,435,442,447,471,491,517,521,525,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,756,819 +draft_79318_00095 10,11,12,19,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,689,690,697,698,699,709,710,711,757,820 +draft_79318_00096 10,11,12,179,180,256,284,285,333,334,336,345,356,357,371,372,375,385,417,431,435,442,447,471,491,517,521,525,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,714,777 +draft_79318_00097 10,11,12,38,39,40,179,180,186,187,256,258,284,285,295,333,334,343,345,356,357,363,371,372,385,417,431,435,442,447,471,491,502,504,521,525,527,530,551,553,557,565,571,579,583,585,592,596,599,604,609,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,718,732,739,753,760,774,781,795,802,816,823,837 +draft_79318_00098 10,11,12,38,39,40,179,180,186,187,256,258,284,285,295,333,334,343,345,356,357,363,371,372,385,417,431,435,442,447,471,491,502,504,521,525,527,530,551,553,557,565,571,579,583,585,592,596,599,604,609,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,718,732,739,753,760,774,781,795,802,816,823,837 +draft_79318_00099 10,11,12,13,19,20,38,39,116,117,179,180,186,187,256,258,284,285,287,295,333,334,335,336,342,343,345,347,353,356,357,361,367,371,372,375,381,382,383,385,406,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,536,542,543,549,553,557,565,566,571,574,575,579,580,583,585,590,595,596,600,604,605,607,609,615,619,620,621,627,633,635,638,641,642,652,656,661,665,667,669,678,679,680,681,682,685,689,690,699,700,709,710,711,712,713,736,799 +draft_79318_00100 10,11,12,15,16,19,20,38,39,144,146,147,151,154,179,180,256,257,258,284,285,286,287,295,301,333,334,340,342,343,345,346,347,352,353,356,357,363,366,367,371,372,374,375,376,380,381,385,390,391,397,404,406,417,419,423,431,435,442,447,448,451,454,468,471,485,487,488,491,492,497,502,504,505,516,517,518,520,521,522,525,541,549,551,553,557,561,564,565,567,568,571,573,574,575,579,583,585,592,593,595,596,597,599,600,604,605,608,609,611,614,615,616,619,620,635,637,638,641,642,655,656,660,661,662,663,665,667,669,678,679,680,681,684,689,690,697,699,709,710,711,718,753,760,781,816,823 +draft_79318_00101 10,11,12,15,19,20,179,180,256,284,285,286,287,300,333,340,342,345,347,353,356,366,367,371,372,375,381,382,383,385,391,393,394,406,417,421,435,442,447,452,453,471,477,491,499,517,521,525,529,541,542,543,545,549,553,557,560,565,566,568,571,574,575,579,583,585,590,595,596,600,604,605,607,609,613,615,619,620,621,623,627,631,633,635,638,641,642,647,652,656,661,663,665,667,669,678,679,680,681,690,762,825 +draft_79318_00102 10,11,12,13,179,180,186,187,193,194,200,201,256,258,260,262,284,285,333,334,345,356,357,371,372,385,386,417,431,435,442,447,471,491,517,521,525,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,714,735,756,777,798,819 +draft_79318_00103 10,11,15,19,20,144,146,147,284,285,286,287,333,339,341,345,346,352,353,366,375,381,391,392,421,441,444,453,536,537,541,567,580,583,593,603,614,638,657,660,681,684,685,692,696,703 +draft_79318_00104 10,11,12,179,180,256,284,285,333,334,345,356,357,371,372,385,417,431,435,442,447,471,491,517,521,525,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,709,710,711 +draft_79318_00105 10,11,12,19,20,179,180,256,284,285,287,309,333,334,335,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,682,689,690,697,698,699,700,709,710,711,712,713,720,736,757,783,799,820 +draft_79318_00106 10,11,19,20,21,31,38,39,284,285,287,295,315,343,344,345,347,353,362,367,408,412,426,457,552 +draft_79318_00107 10,11,12,19,20,21,31,38,39,284,285,287,295,315,333,340,342,343,344,345,347,353,362,367,375,408,412,426,457,551,552 +draft_79318_00108 10,11,19,20,21,31,284,285,287,315,345,347,353,367,375,408,412,426,457 +draft_79318_00109 10,11,12,19,20,44,45,46,179,180,186,187,256,258,284,285,287,298,309,328,329,331,333,334,335,342,345,353,356,357,371,372,375,382,383,385,407,417,431,435,442,447,471,491,499,510,521,525,542,549,553,555,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,671,676,678,679,680,681,689,690,697,698,699,700,709,710,711,712,713,715,740,755,766,778,803,818,829 +draft_79318_00110 10,11,179,180,256,284,285,333,334,345,356,357,371,372,375,385,417,431,435,442,447,471,491,517,521,525,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,709,710,711 +draft_79318_00111 10,11,12,19,20,21,31,284,285,287,315,333,345,347,353,367,375,408,412,426,457 +draft_79318_00112 10,11,12,19,20,38,39,179,180,186,187,256,258,284,285,287,295,309,333,342,343,345,353,356,363,371,372,382,383,385,406,407,417,435,442,447,471,477,491,499,502,504,506,517,521,525,542,543,545,549,551,552,553,557,565,566,568,571,574,575,579,583,584,585,590,591,592,595,596,599,600,604,605,607,609,615,618,619,620,621,627,631,632,633,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,690,723,744,753,762,765,786,807,816,825,828 +draft_79318_00113 10,11,12,13,15,16,19,20,21,24,25,179,180,186,187,256,258,284,285,286,287,288,302,333,334,341,345,347,352,353,356,357,364,367,371,372,375,381,385,396,406,417,419,421,431,432,435,441,442,443,444,447,453,462,471,491,517,521,525,536,539,540,549,553,556,557,565,571,574,575,577,579,580,583,585,596,598,600,604,609,619,620,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,691,693,694,697,698,699,701,705,709,710,711,713,735,756,798,819 +draft_79318_00114 10,11,12,19,20,21,31,284,285,287,315,333,340,342,345,347,353,367,375,408,412,426,457 +draft_79318_00115 10,11,15,19,179,181,182,284,285,286,287,300,333,345,346,352,353,366,391,393,394,421,440,444,452,529,536,541,580,583,593,614,644,646,647,657,684,685,696 +draft_79318_00116 10,11,12,144,145,151,152,284,285,333,334,335,336,345,375,417,431,442,447,491,557,583,600,641,680,689,697,698,709,710,711,712,713,798,819,840,861 +draft_79318_00117 10,11,12,179,183,284,285,333,334,336,345,375,417,431,435,442,447,491,525,557,583,600,641,661,679,680,689,709,710,711 +draft_79318_00118 10,11,12,13,179,180,186,187,193,194,200,201,207,208,256,258,260,262,284,285,333,334,345,356,357,371,372,385,386,417,431,435,442,447,471,491,517,521,525,553,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,678,679,680,689,697,698,709,710,711,713,714,735,756,777,798,819 +draft_79318_00119 10,11,12,13,19,20,21,31,179,180,186,187,193,194,256,258,260,284,285,287,315,333,342,345,353,356,371,372,382,383,385,408,412,417,426,435,442,447,457,471,491,499,517,521,525,542,543,549,553,557,565,571,574,575,579,583,585,596,600,604,607,609,619,620,635,638,641,642,652,656,661,665,669,678,679,680,681,690 +draft_79318_00120 10,11,12,15,16,19,38,39,179,180,186,187,256,258,284,285,286,287,295,300,333,341,343,345,352,356,363,371,372,376,377,378,385,391,393,394,417,421,435,438,442,447,450,452,465,471,491,496,502,503,504,517,521,525,527,530,546,547,550,551,553,557,561,565,571,579,583,585,586,592,593,596,599,600,601,604,608,609,614,619,629,634,635,637,641,644,646,655,658,661,665,666,669,675,678,679,680,684,730,751,774,793,814,837 +draft_79318_00121 10,11,12,130,131,179,183,284,285,333,334,335,336,345,375,417,431,435,442,447,491,525,557,583,600,641,661,679,680,689,698,709,710,711,712,713 diff --git a/processed_data/draft_79318/draft_79318_fingerprints_pubchem_isomeric_success.tsv b/processed_data/draft_79318/draft_79318_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..44da16c2e --- /dev/null +++ b/processed_data/draft_79318/draft_79318_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,16 @@ +id bits.on +draft_79318_00012 10,11,12,19,20,21,284,285,287,333,345,347,353,367,375,381,406,417,421,435,441,442,444,447,453,517,525,574,595,600,615,620,667 +draft_79318_00022 10,11,12,19,20,179,180,256,284,285,287,333,334,342,345,353,356,357,371,372,375,381,382,383,385,406,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,549,553,554,557,565,566,571,574,575,579,583,585,590,595,596,600,604,605,607,609,615,619,620,621,623,627,633,635,638,641,642,652,656,661,665,667,669,672,673,678,679,680,681,689,690,709,710,711,715,778 +draft_79318_00035 10,11,12,284,285,333,334,336,345,375,417,435,442,447,491,517,525,557,600,641,661,679,709 +draft_79318_00037 10,11,12,13,15,16,19,20,44,179,180,181,182,186,188,189,193,256,257,258,284,285,286,287,298,300,328,329,331,333,334,336,341,342,345,346,352,353,356,357,359,366,371,372,373,374,375,377,378,385,388,391,392,393,394,397,404,417,419,421,431,433,435,436,438,440,442,443,444,446,447,448,450,452,454,465,471,473,483,491,492,494,496,503,507,510,517,521,522,524,525,531,536,539,540,541,546,547,550,553,554,555,556,557,565,571,577,578,579,580,581,583,585,586,593,594,596,598,600,601,604,608,609,614,619,624,625,629,634,635,641,644,646,647,657,658,661,665,666,669,671,672,673,674,676,678,679,680,684,685,686,688,689,693,696,697,705,709,710,711,731,740,759,794,803,822 +draft_79318_00042 10,11,12,19,179,183,284,285,287,333,334,335,342,345,353,375,417,421,431,433,435,442,444,447,491,517,525,554,557,565,583,641,661,665,672,673,679,680,689,697,698,709,710,711,712 +draft_79318_00058 10,11,12,38,39,40,41,144,145,148,151,152,158,284,285,295,333,334,336,343,344,345,361,362,417,442,491,525,530,551,557,583,592,641,661,679,680,689,697,698,709,710,711,713,840,844,858,861,865,879 +draft_79318_00061 10,11,12,19,179,180,256,284,285,287,333,334,345,347,353,356,357,367,371,372,385,417,421,431,435,437,442,444,447,449,471,491,517,521,525,553,554,557,565,571,579,583,585,596,600,604,609,619,635,641,661,665,669,672,673,678,679,680,689,709,710,711 +draft_79318_00067 10,11,12,19,38,39,40,116,119,144,145,148,151,152,158,159,165,284,285,287,295,333,334,336,340,342,343,345,347,353,361,367,406,417,442,491,525,530,551,557,583,592,615,638,641,661,679,680,681,689,690,697,698,699,700,709,710,711,713,778,798,799,819,820,840,841,844,858,861,862,865,879 +draft_79318_00079 10,11,12,15,16,17,19,20,38,144,146,147,179,181,182,256,257,284,285,286,295,300,301,302,333,334,343,345,346,352,356,357,359,363,366,371,372,373,374,376,377,385,388,391,392,393,394,397,402,404,417,419,424,431,435,436,442,443,446,447,448,450,451,454,456,465,471,473,483,491,492,496,502,503,504,507,517,520,521,522,524,525,529,531,539,540,541,546,547,550,551,553,556,557,561,565,570,571,577,578,579,583,585,586,592,593,594,596,597,599,600,601,604,608,609,612,614,619,629,634,635,637,641,644,655,657,658,661,665,666,669,678,679,684,709,710 +draft_79318_00081 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,406,407,417,431,435,442,447,471,477,491,499,517,521,525,542,543,545,549,553,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +draft_79318_00087 10,11,12,15,16,19,179,181,182,184,185,186,256,257,284,285,286,301,302,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,377,385,388,391,397,404,417,419,424,431,435,436,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,516,517,521,522,524,525,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,709,710,711 +draft_79318_00089 10,11,12,15,16,144,146,147,179,181,182,256,257,284,285,286,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,375,377,385,388,391,392,397,404,417,419,431,435,436,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,517,521,522,524,525,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +draft_79318_00090 10,11,12,15,16,19,144,146,147,179,181,182,256,257,284,285,286,302,333,334,339,341,345,346,352,356,357,359,366,371,372,373,374,375,377,385,388,391,392,396,397,404,417,419,431,435,436,442,443,446,447,448,450,454,465,471,473,483,491,492,496,503,507,515,517,521,522,524,525,531,539,540,541,546,547,550,553,556,557,565,571,577,578,579,583,585,586,593,594,596,600,601,604,608,609,614,619,629,634,635,641,657,658,661,665,666,669,678,679,680,684,689,697,709,710,711 +draft_79318_00103 10,11,15,19,20,144,146,147,284,285,286,287,333,339,341,345,346,352,353,366,375,381,391,392,421,441,444,453,536,537,541,567,580,583,593,603,614,638,657,660,681,684,685,692,696,703 +draft_79318_00113 10,11,12,13,15,16,19,20,21,24,25,179,180,186,187,256,258,284,285,286,287,288,302,333,334,341,345,347,352,353,356,357,364,367,371,372,375,381,385,396,406,417,419,421,431,432,435,441,442,443,444,447,453,462,471,491,517,521,525,536,539,540,549,553,556,557,565,571,574,575,577,579,580,583,585,596,598,600,604,609,619,620,635,638,641,642,656,661,665,669,678,679,680,681,685,689,690,691,693,694,697,698,699,701,705,709,710,711,713,735,756,798,819 diff --git a/processed_data/draft_79318/draft_79318_gradient.tsv b/processed_data/draft_79318/draft_79318_gradient.tsv new file mode 100644 index 000000000..1f4291b21 --- /dev/null +++ b/processed_data/draft_79318/draft_79318_gradient.tsv @@ -0,0 +1,6 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.4 95 5 +2 0.4 95 5 +6 0.4 50 50 +7.5 0.4 50 50 +11 0.4 95 5 diff --git a/processed_data/draft_79318/draft_79318_info.tsv b/processed_data/draft_79318/draft_79318_info.tsv new file mode 100644 index 000000000..9281512b6 --- /dev/null +++ b/processed_data/draft_79318/draft_79318_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information method.type +draft_79318 aa WBs_test HILIC diff --git a/processed_data/draft_79318/draft_79318_metadata.tsv b/processed_data/draft_79318/draft_79318_metadata.tsv new file mode 100644 index 000000000..b88450a3c --- /dev/null +++ b/processed_data/draft_79318/draft_79318_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_79318 Waters ACQUITY UPLC BEH HILIC L3 150 2.1 1.7 25 0.4 0.8268749999999999 0 0 100 0 0 0 0 0 0 0 0 0 0 0 mM 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 50 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 0 0 0 0 0 95 5 0 0 95 5 0 0 diff --git a/processed_data/draft_79318/draft_79318_metadata.yaml b/processed_data/draft_79318/draft_79318_metadata.yaml new file mode 100644 index 000000000..3dca45f7d --- /dev/null +++ b/processed_data/draft_79318/draft_79318_metadata.yaml @@ -0,0 +1,20 @@ +id: draft_79318 +column: + name: Waters ACQUITY UPLC BEH HILIC + usp.code: L3 + length: 150 + id: 2.1 + particle.size: 1.7 + temperature: 25 + flowrate: 0.4 + t0: 0.8268749999999999 +eluent: + A: + acn: 100 + nh4ac: + unit: mM + B: + h2o: 100 + nh4ac: + value: 50 + unit: mM diff --git a/processed_data/draft_79318/draft_79318_report_canonical.pdf b/processed_data/draft_79318/draft_79318_report_canonical.pdf new file mode 100644 index 0000000000000000000000000000000000000000..49a3415ef482ffb29c2bc3b13a368d132c7dea4f GIT binary patch literal 18904 zcmb8X1z1(x)_|*mv>++nT^lw?Nl7=-UBaf>beDv5H&O!9($Xbe0s_+ANQZQI*H*vt zpYJ>WJ@>ynK5H+=9CO56YqREjU1QR`5|dzIXXQkp@muv<^BeIS*L6T)CubwKeQk-t z&yNBUb$}Q-S=d6wjGQ3k^kRHqHZT_(2bi1vIR^)rlK}-JZ)@`Z+NNsZWDWFECYN+D 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b/processed_data/draft_79318/draft_79318_rtdata_canonical_success.tsv new file mode 100644 index 000000000..f882cc82b --- /dev/null +++ b/processed_data/draft_79318/draft_79318_rtdata_canonical_success.tsv @@ -0,0 +1,122 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +draft_79318_00001 1-(2-butylphenyl)ethanone C12H16O 10.34 CCCCC1=CC=CC=C1C(=O)C InChI=1S/C12H16O/c1-3-4-7-11-8-5-6-9-12(11)10(2)13/h5-6,8-9H,3-4,7H2,1-2H3 PLPLNIPMXUXDTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbonyl compounds (CHEMONTID:0001831) Ketones (CHEMONTID:0000118) Aryl ketones (CHEMONTID:0003670) +draft_79318_00002 1-(oxan-2-yl)pyrazole C8H12N2O 10.48 C1CCOC(C1)N2C=CC=N2 InChI=1S/C8H12N2O/c1-2-7-11-8(4-1)10-6-3-5-9-10/h3,5-6,8H,1-2,4,7H2 IMZWSOSYNFVECD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxanes (CHEMONTID:0002012) NA (NA) NA (NA) NA (NA) +draft_79318_00003 1-butylpyrrolidine C8H17N 2.17 CCCCN1CCCC1 InChI=1S/C8H17N/c1-2-3-6-9-7-4-5-8-9/h2-8H2,1H3 JSHASCFKOSDFHY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) N-alkylpyrrolidines (CHEMONTID:0003449) NA (NA) NA (NA) +draft_79318_00004 1-ethylpiperidin-3-one C7H13NO 3.16 CCN1CCCC(=O)C1 InChI=1S/C7H13NO/c1-2-8-5-3-4-7(9)6-8/h2-6H2,1H3 UDMMJJYIAHHNQA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Piperidinones (CHEMONTID:0001581) NA (NA) NA (NA) +draft_79318_00005 1-phenylpyrrolidine C10H13N 0.39 C1CCN(C1)C2=CC=CC=C2 InChI=1S/C10H13N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-3,6-7H,4-5,8-9H2 VDQQJMHXZCMNMU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrrolidines (CHEMONTID:0000218) Phenylpyrrolidines (CHEMONTID:0002336) NA (NA) NA (NA) +draft_79318_00006 1-piperidinebutyronitrile C9H16N2 2.89 C1CCN(CC1)CCCC#N InChI=1S/C9H16N2/c10-6-2-5-9-11-7-3-1-4-8-11/h1-5,7-9H2 CVROVTGNNDIZNS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) NA (NA) NA (NA) NA (NA) +draft_79318_00007 1,4-dimethylnaphthalene C12H12 0.56 CC1=CC=C(C2=CC=CC=C12)C InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3 APQSQLNWAIULLK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +draft_79318_00008 1,5-dimethylnaphthalene C12H12 0.58 CC1=C2C=CC=C(C2=CC=C1)C InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3 SDDBCEWUYXVGCQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +draft_79318_00009 1,8-diaminonaphthalene C10H10N2 0.44 C1=CC2=C(C(=C1)N)C(=CC=C2)N InChI=1S/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H2 YFOOEYJGMMJJLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +draft_79318_00010 2-amino-4'-methylbenzophenone C14H13NO 0.39 CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2N InChI=1S/C14H13NO/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15/h2-9H,15H2,1H3 RMMJUQSANCPTMV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +draft_79318_00011 2-aminonaphthalene C10H9N 0.46 C1=CC=C2C=C(C=CC2=C1)N InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2 JBIJLHTVPXGSAM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +draft_79318_00012 2-butene-1,4-diol diacetate C8H12O4 0.4 CC(=O)OCC=CCOC(=O)C InChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3 VZUAUHWZIKOMFC-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_79318_00013 2-chlorobenzothiazole C7H4ClNS 1.7 C1=CC=C2C(=C1)N=C(S2)Cl InChI=1S/C7H4ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H BSQLQMLFTHJVKS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiazoles (CHEMONTID:0000311) NA (NA) NA (NA) NA (NA) +draft_79318_00014 2-heptan-3-yl-1,3-dioxolane C10H20O2 0.42 CCCCC(CC)C1OCCO1 InChI=1S/C10H20O2/c1-3-5-6-9(4-2)10-11-7-8-12-10/h9-10H,3-8H2,1-2H3 LQSZQAHPRJMRET-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dioxolanes (CHEMONTID:0000105) 1,3-dioxolanes (CHEMONTID:0001316) NA (NA) NA (NA) +draft_79318_00015 2-hydroxy-4-methoxybenzophenone C14H12O3 0.4 COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 DXGLGDHPHMLXJC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +draft_79318_00016 5,5-dimethyl-2-propan-2-yl-1,3-dioxane C9H18O2 0.37 CC(C)C1OCC(CO1)(C)C InChI=1S/C9H18O2/c1-7(2)8-10-5-9(3,4)6-11-8/h7-8H,5-6H2,1-4H3 AWSZUOKHFRWQFK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dioxanes (CHEMONTID:0000368) 1,3-dioxanes (CHEMONTID:0001314) NA (NA) NA (NA) +draft_79318_00017 2-methylfuran C5H6O 2.31 CC1=CC=CO1 InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3 VQKFNUFAXTZWDK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Heteroaromatic compounds (CHEMONTID:0004144) NA (NA) NA (NA) NA (NA) +draft_79318_00018 2-phenoxy ethanol C8H10O2 0.56 C1=CC=C(C=C1)OCCO InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2 QCDWFXQBSFUVSP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +draft_79318_00019 2-(2-hydroxypropan-2-yloxy)propan-2-ol C6H14O3 0.5 CC(C)(O)OC(C)(C)O InChI=1S/C6H14O3/c1-5(2,7)9-6(3,4)8/h7-8H,1-4H3 PRHCBRXAHBBRKA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Ethers (CHEMONTID:0000254) Hemiacetals (CHEMONTID:0001092) Hemiketals (CHEMONTID:0002539) +draft_79318_00020 2,3'-bipyridine C10H8N2 0.42 C1=CC=NC(=C1)C2=CN=CC=C2 InChI=1S/C10H8N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-8H VEKIYFGCEAJDDT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Bipyridines and oligopyridines (CHEMONTID:0000326) NA (NA) NA (NA) +draft_79318_00021 2-(2,4-dichlorophenoxy)acetic acid C8H6Cl2O3 1.11 C1=CC(=C(C=C1Cl)Cl)OCC(=O)O InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) OVSKIKFHRZPJSS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenoxyacetic acid derivatives (CHEMONTID:0000417) Chlorophenoxyacetates (CHEMONTID:0004525) NA (NA) +draft_79318_00022 (4-methylphenyl) (2E,4E)-hexa-2,4-dienoate C13H14O2 0.39 CC=CC=CC(=O)OC1=CC=C(C=C1)C InChI=1S/C13H14O2/c1-3-4-5-6-13(14)15-12-9-7-11(2)8-10-12/h3-10H,1-2H3 PHJBAQCHWVWSDF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol esters (CHEMONTID:0002319) NA (NA) NA (NA) NA (NA) +draft_79318_00023 2,4,6-tribromophenol C6H3Br3O 2.96 C1=C(C=C(C(=C1Br)O)Br)Br InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H BSWWXRFVMJHFBN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Halophenols (CHEMONTID:0002320) Bromophenols (CHEMONTID:0002764) P-bromophenols (CHEMONTID:0002769) +draft_79318_00024 2,5-dimethylfuran C6H8O 1.59 CC1=CC=C(O1)C InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 GSNUFIFRDBKVIE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Heteroaromatic compounds (CHEMONTID:0004144) NA (NA) NA (NA) NA (NA) +draft_79318_00025 2,6-diethylnaphthalene C14H16 0.47 CCC1=CC2=C(C=C1)C=C(C=C2)CC InChI=1S/C14H16/c1-3-11-5-7-14-10-12(4-2)6-8-13(14)9-11/h5-10H,3-4H2,1-2H3 CJJFFBINNGWEBO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +draft_79318_00026 2-methyl-1,3-dinitrobenzene C7H6N2O4 0.95 CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-] InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3 XTRDKALNCIHHNI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Toluenes (CHEMONTID:0001091) Nitrotoluenes (CHEMONTID:0004108) Dinitrotoluenes (CHEMONTID:0003969) +draft_79318_00027 3-(n,n-diisopropylamino)propane-1,2-diol C9H21NO2 4.75 CC(C)N(CC(CO)O)C(C)C InChI=1S/C9H21NO2/c1-7(2)10(8(3)4)5-9(12)6-11/h7-9,11-12H,5-6H2,1-4H3 OYYXNGVBOWXTPN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Amines (CHEMONTID:0002449) Alkanolamines (CHEMONTID:0002460) 1,3-aminoalcohols (CHEMONTID:0001852) +draft_79318_00028 3-methylcholanthrene C21H16 0.65 CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1 InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3 PPQNQXQZIWHJRB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +draft_79318_00029 3,4-dimethylbenzaldehyde C9H10O 0.6 CC1=C(C=C(C=C1)C=O)C InChI=1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3 POQJHLBMLVTHAU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoyl derivatives (CHEMONTID:0000321) NA (NA) NA (NA) +draft_79318_00030 2,5-dimethylbenzaldehyde C9H10O 0.54 CC1=CC(=C(C=C1)C)C=O InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3 SMUVABOERCFKRW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoyl derivatives (CHEMONTID:0000321) NA (NA) NA (NA) +draft_79318_00031 3,5-lutidine C7H9N 1.4 CC1=CC(=CN=C1)C InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3 HWWYDZCSSYKIAD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Methylpyridines (CHEMONTID:0004152) NA (NA) NA (NA) +draft_79318_00032 4-benzyloxybenzaldehyde C14H12O2 0.42 C1=CC=C(C=C1)COC2=CC=C(C=C2)C=O InChI=1S/C14H12O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-10H,11H2 ZVTWZSXLLMNMQC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +draft_79318_00033 4-hydroxybenzophenone C13H10O2 0.42 C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)O InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H NPFYZDNDJHZQKY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +draft_79318_00034 diphenyl (4-propan-2-ylphenyl) phosphate C21H21O4P 0.43 CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 InChI=1S/C21H21O4P/c1-17(2)18-13-15-21(16-14-18)25-26(22,23-19-9-5-3-6-10-19)24-20-11-7-4-8-12-20/h3-17H,1-2H3 JUHFQCKQQLMGAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Aryl phosphates (CHEMONTID:0004616) Aryl phosphotriesters (CHEMONTID:0004619) +draft_79318_00035 4-methyl-1,5-heptadiene C8H14 0.53 CC=CC(C)CC=C InChI=1S/C8H14/c1-4-6-8(3)7-5-2/h4-5,7-8H,1,6H2,2-3H3 ITKKJSFRRSLPHX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Hydrocarbons (CHEMONTID:0002837) Unsaturated hydrocarbons (CHEMONTID:0004475) Olefins (CHEMONTID:0002838) Acyclic olefins (CHEMONTID:0002839) Alkadienes (CHEMONTID:0001019) +draft_79318_00036 (4-methylphenyl)-phenylmethanone C14H12O 0.4 CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2 InChI=1S/C14H12O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10H,1H3 WXPWZZHELZEVPO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +draft_79318_00037 4-oxo-4-(3-pyridyl)butanamide C23H26BrN3O3 0.64 CC1CC(CN(C1)C(=O)C2=C(C=CC(=C2)Br)NC(=O)CCC(=O)C3=CN=CC=C3)C InChI=1S/C23H26BrN3O3/c1-15-10-16(2)14-27(13-15)23(30)19-11-18(24)5-6-20(19)26-22(29)8-7-21(28)17-4-3-9-25-12-17/h3-6,9,11-12,15-16H,7-8,10,13-14H2,1-2H3,(H,26,29) DOZVEMLZTNCJCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoyl derivatives (CHEMONTID:0000321) 1-benzoylpiperidines (CHEMONTID:0004110) NA (NA) +draft_79318_00038 2-(3-methylbutoxy)oxane C10H20O2 0.36 CC(C)CCOC1CCCCO1 InChI=1S/C10H20O2/c1-9(2)6-8-12-10-5-3-4-7-11-10/h9-10H,3-8H2,1-2H3 DHDKLGMTNBVEIS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Oxanes (CHEMONTID:0002012) NA (NA) NA (NA) NA (NA) +draft_79318_00039 7,12-dimethylbenz[a]anthracene C20H16 0.52 CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3 ARSRBNBHOADGJU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +draft_79318_00040 atrazine C8H14ClN5 2.33 CCNC1=NC(=NC(=N1)Cl)NC(C)C InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) MXWJVTOOROXGIU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Triazines (CHEMONTID:0000098) 1,3,5-triazines (CHEMONTID:0004105) Halo-S-triazines (CHEMONTID:0004639) Chloro-s-triazines (CHEMONTID:0004721) +draft_79318_00041 avobenzone C20H22O3 0.41 CC(C)(C)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)OC InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3 XNEFYCZVKIDDMS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Linear 1,3-diarylpropanoids (CHEMONTID:0003467) Chalcones and dihydrochalcones (CHEMONTID:0001630) Retro-dihydrochalcones (CHEMONTID:0003475) NA (NA) +draft_79318_00042 _-ionone C13H20O 0.43 CC1=C(C(CCC1)(C)C)C=CC(=O)C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3 PSQYTAPXSHCGMF-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_79318_00043 2,4-dibromo-1-(2,4-dibromophenoxy)benzene C12H6Br4O 3.3 C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br InChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H XYBSIYMGXVUVGY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) Bromodiphenyl ethers (CHEMONTID:0001845) NA (NA) +draft_79318_00044 cyclohexyl 2-aminobenzoate C13H17NO2 0.39 C1CCC(CC1)OC(=O)C2=CC=CC=C2N InChI=1S/C13H17NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2 KFEZETDKFSMLMG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +draft_79318_00045 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid C14H12O6S 0.73 COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CXVGEDCSTKKODG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +draft_79318_00046 bis(2-hydroxy-4-methoxyphenyl)methanone C15H14O5 0.4 COC1=CC(=C(C=C1)C(=O)C2=C(C=C(C=C2)OC)O)O InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 SODJJEXAWOSSON-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzophenones (CHEMONTID:0000120) NA (NA) NA (NA) +draft_79318_00047 1,3-benzothiazole C7H5NS 1.42 C1=CC=C2C(=C1)N=CS2 InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H IOJUPLGTWVMSFF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzothiazoles (CHEMONTID:0000311) NA (NA) NA (NA) NA (NA) +draft_79318_00048 bis(2-ethylhexyl) benzene-1,2-dicarboxylate C24H38O4 0.6 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 BJQHLKABXJIVAM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +draft_79318_00049 bisphenol S C12H10O4S 0.53 C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H VPWNQTHUCYMVMZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzenesulfonyl compounds (CHEMONTID:0004233) NA (NA) NA (NA) +draft_79318_00050 boscalid C18H12Cl2N2O 0.42 C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) WYEMLYFITZORAB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Anilides (CHEMONTID:0000285) Aromatic anilides (CHEMONTID:0004712) NA (NA) +draft_79318_00051 2-biphenylol diphenyl phosphate C24H19O4P 0.44 C1=CC=C(C=C1)C2=CC=CC=C2OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4 InChI=1S/C24H19O4P/c25-29(26-21-14-6-2-7-15-21,27-22-16-8-3-9-17-22)28-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-19H QARIOUOTENZTDH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Biphenyls and derivatives (CHEMONTID:0000041) NA (NA) NA (NA) +draft_79318_00052 butyl benzyl phthalate C19H20O4 0.41 CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2 InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 IRIAEXORFWYRCZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +draft_79318_00053 caffeine C8H10N4O2 0.38 CN1C=NC2=C1C(=O)N(C(=O)N2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) +draft_79318_00054 captafol C10H9Cl4NO2S 0.44 C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2 JHRWWRDRBPCWTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Isoindoles and derivatives (CHEMONTID:0001819) Isoindolines (CHEMONTID:0002496) Isoindolones (CHEMONTID:0001820) NA (NA) +draft_79318_00055 carbendazim C9H9N3O2 0.78 COC(=O)NC1=NC2=CC=CC=C2N1 InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) TWFZGCMQGLPBSX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Benzimidazoles (CHEMONTID:0000294) 2-benzimidazolylcarbamic acid esters (CHEMONTID:0004711) NA (NA) NA (NA) +draft_79318_00056 carbofuran C12H15NO3 0.46 CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) DUEPRVBVGDRKAG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Coumarans (CHEMONTID:0004189) NA (NA) NA (NA) NA (NA) +draft_79318_00057 celestolide C17H24O 0.4 CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3 IKTHMQYJOWTSJO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Indanes (CHEMONTID:0000027) NA (NA) NA (NA) NA (NA) +draft_79318_00058 chlordane C10H6Cl8 3.21 C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2 BIWJNBZANLAXMG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organohalogen compounds (CHEMONTID:0000267) Vinyl halides (CHEMONTID:0002868) Vinyl chlorides (CHEMONTID:0002863) NA (NA) NA (NA) +draft_79318_00059 choline C5H14NO+ 5.66 C[N+](C)(C)CCO InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 OEYIOHPDSNJKLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Quaternary ammonium salts (CHEMONTID:0000503) Cholines (CHEMONTID:0001012) NA (NA) +draft_79318_00060 chrysene C18H12 1.75 C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43 InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H WDECIBYCCFPHNR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) Chrysenes (CHEMONTID:0001142) NA (NA) NA (NA) +draft_79318_00061 cinnamaldehyde C9H8O 0.53 C1=CC=C(C=C1)C=CC=O InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H KJPRLNWUNMBNBZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamaldehydes (CHEMONTID:0000029) NA (NA) NA (NA) NA (NA) +draft_79318_00062 coumarin C9H6O2 0.68 C1=CC=C2C(=C1)C=CC(=O)O2 InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H ZYGHJZDHTFUPRJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) NA (NA) NA (NA) NA (NA) +draft_79318_00063 cypermethrin C22H19Cl2NO3 0.42 CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3 KAATUXNTWXVJKI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Pyrethroids (CHEMONTID:0001461) NA (NA) +draft_79318_00064 bis(2-ethylhexyl) hexanedioate C22H42O4 0.64 CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 SAOKZLXYCUGLFA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) NA (NA) NA (NA) +draft_79318_00065 dicloran C6H4Cl2N2O2 1.96 C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-] InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 BIXZHMJUSMUDOQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Nitrobenzenes (CHEMONTID:0000036) NA (NA) NA (NA) +draft_79318_00066 dicyclohexyl phthalate C20H26O4 0.54 C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3 InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 VOWAEIGWURALJQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +draft_79318_00067 dieldrin C12H8Cl6O 0.83 C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2 DFBKLUNHFCTMDC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) NA (NA) NA (NA) +draft_79318_00068 dipentyl phthalate C18H26O4 0.46 CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3 IPKKHRVROFYTEK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +draft_79318_00069 diphenylamine C12H11N 0.44 C1=CC=C(C=C1)NC2=CC=CC=C2 InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H DMBHHRLKUKUOEG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Aniline and substituted anilines (CHEMONTID:0000284) NA (NA) NA (NA) +draft_79318_00070 diuron C9H10Cl2N2O 0.49 CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) XMTQQYYKAHVGBJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) N-phenylureas (CHEMONTID:0001935) NA (NA) NA (NA) +draft_79318_00071 ethyl benzoate C9H10O2 0.39 CCOC(=O)C1=CC=CC=C1 InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 MTZQAGJQAFMTAQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) NA (NA) +draft_79318_00072 ethylparaben C9H10O3 0.38 CCOC(=O)C1=CC=C(C=C1)O InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 NUVBSKCKDOMJSU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Benzoic acid esters (CHEMONTID:0001350) p-Hydroxybenzoic acid esters (CHEMONTID:0004701) +draft_79318_00073 etofenprox C25H28O3 0.47 CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3 InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3 YREQHYQNNWYQCJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +draft_79318_00074 fipronil C12H4Cl2F6N4OS 0.7 C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 ZOCSXAVNDGMNBV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Azoles (CHEMONTID:0000436) Pyrazoles (CHEMONTID:0000087) Phenylpyrazoles (CHEMONTID:0002019) NA (NA) +draft_79318_00075 fluazinam C13H4Cl2F6N4O4 1.03 C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) UZCGKGPEKUCDTF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Trifluoromethylbenzenes (CHEMONTID:0004551) NA (NA) NA (NA) +draft_79318_00076 fluoranthene C16H10 0.46 C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4 InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H GVEPBJHOBDJJJI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +draft_79318_00077 guaiacol C7H8O2 0.7 COC1=CC=CC=C1O InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 LHGVFZTZFXWLCP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +draft_79318_00078 icaridin C12H23NO3 0.57 CCC(C)OC(=O)N1CCCCC1CCO InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 QLHULAHOXSSASE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Piperidinecarboxylic acids and derivatives (CHEMONTID:0001974) Piperidinecarboxylic acids (CHEMONTID:0002411) NA (NA) +draft_79318_00079 imidacloprid C9H10ClN5O2 1.04 C1CN(C(=N[N+](=O)[O-])N1)CC2=CN=C(C=C2)Cl InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) YWTYJOPNNQFBPC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Guanidines (CHEMONTID:0000375) Nitroguanidines (CHEMONTID:0004667) NA (NA) +draft_79318_00080 indole C8H7N 1.11 C1=CC=C2C(=C1)C=CN2 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H SIKJAQJRHWYJAI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indoles (CHEMONTID:0002497) NA (NA) NA (NA) +draft_79318_00081 isoeugenol C10H12O2 0.38 CC=CC1=CC(=C(C=C1)O)OC InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3 BJIOGJUNALELMI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +draft_79318_00082 metribuzin C8H14N4OS 0.37 CC(C)(C)C1=NN=C(N(C1=O)N)SC InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 FOXFZRUHNHCZPX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organosulfur compounds (CHEMONTID:0000004) Thioethers (CHEMONTID:0001202) Aryl thioethers (CHEMONTID:0004631) NA (NA) NA (NA) +draft_79318_00083 myclobutanil C15H17ClN4 0.4 CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 HZJKXKUJVSEEFU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Halobenzenes (CHEMONTID:0000035) Chlorobenzenes (CHEMONTID:0001099) NA (NA) +draft_79318_00084 n-(methylsulfonyl)-o-methylhydroxylamine C2H7NO3S 1.47 CONS(=O)(=O)C InChI=1S/C2H7NO3S/c1-6-3-7(2,4)5/h3H,1-2H3 CLXHPJUNPZCTCP-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) NA (NA) NA (NA) +draft_79318_00085 n-isopropyl-2,3-dimethyl-2-(1-methylpropyl)valeramide C14H29NO 0.41 CCC(C)C(C)(C(C)CC)C(=O)NC(C)C InChI=1S/C14H29NO/c1-8-11(5)14(7,12(6)9-2)13(16)15-10(3)4/h10-12H,8-9H2,1-7H3,(H,15,16) TUZDHGXGZZMZQV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty amides (CHEMONTID:0000331) N-acyl amines (CHEMONTID:0001096) NA (NA) +draft_79318_00086 n-methyl-o-toluidine C8H11N 0.56 CC1=CC=CC=C1NC InChI=1S/C8H11N/c1-7-5-3-4-6-8(7)9-2/h3-6,9H,1-2H3 GUAWMXYQZKVRCW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Toluenes (CHEMONTID:0001091) Aminotoluenes (CHEMONTID:0003964) NA (NA) +draft_79318_00087 N'-nitrosoanatabine C10H11N3O 0.41 C1C=CCN(C1C2=CN=CC=C2)N=O InChI=1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h1-4,6,8,10H,5,7H2 ZJOFAFWTOKDIFH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Hydropyridines (CHEMONTID:0002224) NA (NA) NA (NA) +draft_79318_00088 naphthalene C10H8 1.06 C1=CC=C2C=CC=CC2=C1 InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H UFWIBTONFRDIAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Naphthalenes (CHEMONTID:0000023) NA (NA) NA (NA) NA (NA) +draft_79318_00089 nicotine C10H14N2 3.83 CN1CCCC1C2=CN=CC=C2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 SNICXCGAKADSCV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) +draft_79318_00090 nicotine N'-oxide C10H14N2O 2.73 C[N+]1(CCCC1C2=CN=CC=C2)[O-] InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 RWFBQHICRCUQJJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) +draft_79318_00091 2-nonylphenol C15H24O 0.49 CCCCCCCCCC1=CC=CC=C1O InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16/h9-10,12-13,16H,2-8,11H2,1H3 SNQQPOLDUKLAAF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) +draft_79318_00092 nonylphenol ethoxylate C17H28O2 0.47 CCCCCCCCCC1=CC=C(C=C1)OCCO InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3 KUXGUCNZFCVULO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +draft_79318_00093 nornicotyrine C9H8N2 0.79 C1=CC(=CN=C1)C2=CC=CN2 InChI=1S/C9H8N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1-7,11H CBTWKRLUNDZXIF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) NA (NA) NA (NA) NA (NA) +draft_79318_00094 o-cymene C10H14 0.56 CC1=CC=CC=C1C(C)C InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3 WWRCMNKATXZARA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Cumenes (CHEMONTID:0000355) NA (NA) NA (NA) +draft_79318_00095 octylphenol C14H22O 0.48 CCCCCCCCC1=CC=CC=C1O InChI=1S/C14H22O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15/h8-9,11-12,15H,2-7,10H2,1H3 DUIOKRXOKLLURE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-4-unsubstituted benzenoids (CHEMONTID:0004647) NA (NA) NA (NA) +draft_79318_00096 p-cymene C10H14 0.54 CC1=CC=C(C=C1)C(C)C InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3 HFPZCAJZSCWRBC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Aromatic monoterpenoids (CHEMONTID:0000051) NA (NA) +draft_79318_00097 1,2,4-trichloro-5-(2,4,5-trichlorophenyl)benzene C12H4Cl6 1.81 C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H MVWHGTYKUMDIHL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Biphenyls and derivatives (CHEMONTID:0000041) Chlorinated biphenyls (CHEMONTID:0000500) Polychlorinated biphenyls (CHEMONTID:0003030) +draft_79318_00098 1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene C12H3Cl7 2.44 C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H WBHQEUPUMONIKF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Biphenyls and derivatives (CHEMONTID:0000041) Chlorinated biphenyls (CHEMONTID:0000500) Polychlorinated biphenyls (CHEMONTID:0003030) +draft_79318_00099 permethrin C21H20Cl2O3 0.41 CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3 RLLPVAHGXHCWKJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acid esters (CHEMONTID:0000324) Pyrethroids (CHEMONTID:0001461) NA (NA) +draft_79318_00100 propiconazole C15H17Cl2N3O2 0.44 CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 STJLVHWMYQXCPB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Halobenzenes (CHEMONTID:0000035) Chlorobenzenes (CHEMONTID:0001099) Dichlorobenzenes (CHEMONTID:0002564) +draft_79318_00101 propoxur C11H15NO3 0.42 CC(C)OC1=CC=CC=C1OC(=O)NC InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) ISRUGXGCCGIOQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol ethers (CHEMONTID:0002341) NA (NA) NA (NA) NA (NA) +draft_79318_00102 pyrene C16H10 1.88 C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2 InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H BBEAQIROQSPTKN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Pyrenes (CHEMONTID:0001851) NA (NA) NA (NA) NA (NA) +draft_79318_00103 stachydrine C7H13NO2 4.53 C[N+]1(CCCC1C(=O)[O-])C InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3 CMUNUTVVOOHQPW-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_79318_00104 styrene C8H8 1.22 C=CC1=CC=CC=C1 InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 PPBRXRYQALVLMV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Styrenes (CHEMONTID:0000037) NA (NA) NA (NA) +draft_79318_00105 tert-butylhydroquinone C10H14O2 0.36 CC(C)(C)C1=C(C=CC(=C1)O)O InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3 BGNXCDMCOKJUMV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Phenylpropanes (CHEMONTID:0002811) NA (NA) NA (NA) +draft_79318_00106 tris(2-chloroethyl) phosphate C6H12Cl3O4P 0.49 C(CCl)OP(=O)(OCCCl)OCCCl InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 HQUQLFOMPYWACS-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) Trialkyl phosphates (CHEMONTID:0003460) +draft_79318_00107 tris(1-chloro-2-propyl) phosphate C9H18Cl3O4P 0.49 CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 KVMPUXDNESXNOH-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) Trialkyl phosphates (CHEMONTID:0003460) +draft_79318_00108 triethyl phosphate C6H15O4P 0.4 CCOP(=O)(OCC)OCC InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 DQWPFSLDHJDLRL-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) Trialkyl phosphates (CHEMONTID:0003460) +draft_79318_00109 tetrabromobisphenol A C15H12Br4O2 0.5 CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 VEORPZCZECFIRK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylmethanes (CHEMONTID:0000369) Bisphenols (CHEMONTID:0000143) NA (NA) +draft_79318_00110 toluene C7H8 1.45 CC1=CC=CC=C1 InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 YXFVVABEGXRONW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Toluenes (CHEMONTID:0001091) NA (NA) NA (NA) +draft_79318_00111 tripropyl phosphate C9H21O4P 0.38 CCCOP(=O)(OCCC)OCCC InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 RXPQRKFMDQNODS-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) Trialkyl phosphates (CHEMONTID:0003460) +draft_79318_00112 triclosan C12H7Cl3O2 0.7 C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H XEFQLINVKFYRCS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Diphenylethers (CHEMONTID:0004155) NA (NA) NA (NA) +draft_79318_00113 trifloxystrobin C20H19F3N2O4 0.45 CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3 ONCZDRURRATYFI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Trifluoromethylbenzenes (CHEMONTID:0004551) NA (NA) NA (NA) +draft_79318_00114 tripropan-2-yl phosphate C9H21O4P 0.53 CC(C)OP(=O)(OC(C)C)OC(C)C InChI=1S/C9H21O4P/c1-7(2)11-14(10,12-8(3)4)13-9(5)6/h7-9H,1-6H3 OXFUXNFMHFCELM-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) Trialkyl phosphates (CHEMONTID:0003460) +draft_79318_00115 2-piperidone C5H9NO 1.01 C1CCNC(=O)C1 InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7) XUWHAWMETYGRKB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Piperidinones (CHEMONTID:0001581) NA (NA) NA (NA) +draft_79318_00116 camphene C10H16 0.41 CC1(C2CCC(C2)C1=C)C InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3 CRPUJAZIXJMDBK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Bicyclic monoterpenoids (CHEMONTID:0001564) NA (NA) +draft_79318_00117 limonene C10H16 0.46 CC1=CCC(CC1)C(=C)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3 XMGQYMWWDOXHJM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Menthane monoterpenoids (CHEMONTID:0001401) NA (NA) +draft_79318_00118 perylene C20H12 1.13 C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2 InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H CSHWQDPOILHKBI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenanthrenes and derivatives (CHEMONTID:0000025) NA (NA) NA (NA) NA (NA) +draft_79318_00119 triphenyl phosphate C18H15O4P 0.41 C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H XZZNDPSIHUTMOC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic phosphoric acids and derivatives (CHEMONTID:0000402) Phosphate esters (CHEMONTID:0000408) Aryl phosphates (CHEMONTID:0004616) Aryl phosphotriesters (CHEMONTID:0004619) +draft_79318_00120 triclocarban C13H9Cl3N2O 0.66 C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) ICUTUKXCWQYESQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Halobenzenes (CHEMONTID:0000035) Chlorobenzenes (CHEMONTID:0001099) Dichlorobenzenes (CHEMONTID:0002564) +draft_79318_00121 _-pinene C10H16 0.39 CC1=CCC2CC1C2(C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 GRWFGVWFFZKLTI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) Bicyclic monoterpenoids (CHEMONTID:0001564) NA (NA) diff --git a/processed_data/draft_79318/draft_79318_rtdata_isomeric_failed.tsv b/processed_data/draft_79318/draft_79318_rtdata_isomeric_failed.tsv new file mode 100644 index 000000000..7f7eaf7c7 --- /dev/null +++ b/processed_data/draft_79318/draft_79318_rtdata_isomeric_failed.tsv @@ -0,0 +1,107 @@ +id name formula rt smiles.std status inchi.std inchikey.std +draft_79318_00001 1-(2-butylphenyl)ethanone C12H16O 10.34 missing SMILES +draft_79318_00002 1-(oxan-2-yl)pyrazole C8H12N2O 10.48 missing SMILES +draft_79318_00003 1-butylpyrrolidine C8H17N 2.17 missing SMILES +draft_79318_00004 1-ethylpiperidin-3-one C7H13NO 3.16 missing SMILES +draft_79318_00005 1-phenylpyrrolidine C10H13N 0.39 missing SMILES +draft_79318_00006 1-piperidinebutyronitrile C9H16N2 2.89 missing SMILES +draft_79318_00007 1,4-dimethylnaphthalene C12H12 0.56 missing SMILES +draft_79318_00008 1,5-dimethylnaphthalene C12H12 0.58 missing SMILES +draft_79318_00009 1,8-diaminonaphthalene C10H10N2 0.44 missing SMILES +draft_79318_00010 2-amino-4'-methylbenzophenone C14H13NO 0.39 missing SMILES +draft_79318_00011 2-aminonaphthalene C10H9N 0.46 missing SMILES +draft_79318_00013 2-chlorobenzothiazole C7H4ClNS 1.7 missing SMILES +draft_79318_00014 2-heptan-3-yl-1,3-dioxolane C10H20O2 0.42 missing SMILES +draft_79318_00015 2-hydroxy-4-methoxybenzophenone C14H12O3 0.4 missing SMILES +draft_79318_00016 5,5-dimethyl-2-propan-2-yl-1,3-dioxane C9H18O2 0.37 missing SMILES +draft_79318_00017 2-methylfuran C5H6O 2.31 missing SMILES +draft_79318_00018 2-phenoxy ethanol C8H10O2 0.56 missing SMILES +draft_79318_00019 2-(2-hydroxypropan-2-yloxy)propan-2-ol C6H14O3 0.5 missing SMILES +draft_79318_00020 2,3'-bipyridine C10H8N2 0.42 missing SMILES +draft_79318_00021 2-(2,4-dichlorophenoxy)acetic acid C8H6Cl2O3 1.11 missing SMILES +draft_79318_00023 2,4,6-tribromophenol C6H3Br3O 2.96 missing SMILES +draft_79318_00024 2,5-dimethylfuran C6H8O 1.59 missing SMILES +draft_79318_00025 2,6-diethylnaphthalene C14H16 0.47 missing SMILES +draft_79318_00026 2-methyl-1,3-dinitrobenzene C7H6N2O4 0.95 missing SMILES +draft_79318_00027 3-(n,n-diisopropylamino)propane-1,2-diol C9H21NO2 4.75 missing SMILES +draft_79318_00028 3-methylcholanthrene C21H16 0.65 missing SMILES +draft_79318_00029 3,4-dimethylbenzaldehyde C9H10O 0.6 missing SMILES +draft_79318_00030 2,5-dimethylbenzaldehyde C9H10O 0.54 missing SMILES +draft_79318_00031 3,5-lutidine C7H9N 1.4 missing SMILES +draft_79318_00032 4-benzyloxybenzaldehyde C14H12O2 0.42 missing SMILES +draft_79318_00033 4-hydroxybenzophenone C13H10O2 0.42 missing SMILES +draft_79318_00034 diphenyl (4-propan-2-ylphenyl) phosphate C21H21O4P 0.43 missing SMILES +draft_79318_00036 (4-methylphenyl)-phenylmethanone C14H12O 0.4 missing SMILES +draft_79318_00038 2-(3-methylbutoxy)oxane C10H20O2 0.36 missing SMILES +draft_79318_00039 7,12-dimethylbenz[a]anthracene C20H16 0.52 missing SMILES +draft_79318_00040 atrazine C8H14ClN5 2.33 missing SMILES +draft_79318_00041 avobenzone C20H22O3 0.41 missing SMILES +draft_79318_00043 2,4-dibromo-1-(2,4-dibromophenoxy)benzene C12H6Br4O 3.3 missing SMILES +draft_79318_00044 cyclohexyl 2-aminobenzoate C13H17NO2 0.39 missing SMILES +draft_79318_00045 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid C14H12O6S 0.73 missing SMILES +draft_79318_00046 bis(2-hydroxy-4-methoxyphenyl)methanone C15H14O5 0.4 missing SMILES +draft_79318_00047 1,3-benzothiazole C7H5NS 1.42 missing SMILES +draft_79318_00048 bis(2-ethylhexyl) benzene-1,2-dicarboxylate C24H38O4 0.6 missing SMILES +draft_79318_00049 bisphenol S C12H10O4S 0.53 missing SMILES +draft_79318_00050 boscalid C18H12Cl2N2O 0.42 missing SMILES +draft_79318_00051 2-biphenylol diphenyl phosphate C24H19O4P 0.44 missing SMILES +draft_79318_00052 butyl benzyl phthalate C19H20O4 0.41 missing SMILES +draft_79318_00053 caffeine C8H10N4O2 0.38 missing SMILES +draft_79318_00054 captafol C10H9Cl4NO2S 0.44 missing SMILES +draft_79318_00055 carbendazim C9H9N3O2 0.78 missing SMILES +draft_79318_00056 carbofuran C12H15NO3 0.46 missing SMILES +draft_79318_00057 celestolide C17H24O 0.4 missing SMILES +draft_79318_00059 choline C5H14NO+ 5.66 missing SMILES +draft_79318_00060 chrysene C18H12 1.75 missing SMILES +draft_79318_00062 coumarin C9H6O2 0.68 missing SMILES +draft_79318_00063 cypermethrin C22H19Cl2NO3 0.42 missing SMILES +draft_79318_00064 bis(2-ethylhexyl) hexanedioate C22H42O4 0.64 missing SMILES +draft_79318_00065 dicloran C6H4Cl2N2O2 1.96 missing SMILES +draft_79318_00066 dicyclohexyl phthalate C20H26O4 0.54 missing SMILES +draft_79318_00068 dipentyl phthalate C18H26O4 0.46 missing SMILES +draft_79318_00069 diphenylamine C12H11N 0.44 missing SMILES +draft_79318_00070 diuron C9H10Cl2N2O 0.49 missing SMILES +draft_79318_00071 ethyl benzoate C9H10O2 0.39 missing SMILES +draft_79318_00072 ethylparaben C9H10O3 0.38 missing SMILES +draft_79318_00073 etofenprox C25H28O3 0.47 missing SMILES +draft_79318_00074 fipronil C12H4Cl2F6N4OS 0.7 missing SMILES +draft_79318_00075 fluazinam C13H4Cl2F6N4O4 1.03 missing SMILES +draft_79318_00076 fluoranthene C16H10 0.46 missing SMILES +draft_79318_00077 guaiacol C7H8O2 0.7 missing SMILES +draft_79318_00078 icaridin C12H23NO3 0.57 missing SMILES +draft_79318_00080 indole C8H7N 1.11 missing SMILES +draft_79318_00082 metribuzin C8H14N4OS 0.37 missing SMILES +draft_79318_00083 myclobutanil C15H17ClN4 0.4 missing SMILES +draft_79318_00084 n-(methylsulfonyl)-o-methylhydroxylamine C2H7NO3S 1.47 missing SMILES +draft_79318_00085 n-isopropyl-2,3-dimethyl-2-(1-methylpropyl)valeramide C14H29NO 0.41 missing SMILES +draft_79318_00086 n-methyl-o-toluidine C8H11N 0.56 missing SMILES +draft_79318_00088 naphthalene C10H8 1.06 missing SMILES +draft_79318_00091 2-nonylphenol C15H24O 0.49 missing SMILES +draft_79318_00092 nonylphenol ethoxylate C17H28O2 0.47 missing SMILES +draft_79318_00093 nornicotyrine C9H8N2 0.79 missing SMILES +draft_79318_00094 o-cymene C10H14 0.56 missing SMILES +draft_79318_00095 octylphenol C14H22O 0.48 missing SMILES +draft_79318_00096 p-cymene C10H14 0.54 missing SMILES +draft_79318_00097 1,2,4-trichloro-5-(2,4,5-trichlorophenyl)benzene C12H4Cl6 1.81 missing SMILES +draft_79318_00098 1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene C12H3Cl7 2.44 missing SMILES +draft_79318_00099 permethrin C21H20Cl2O3 0.41 missing SMILES +draft_79318_00100 propiconazole C15H17Cl2N3O2 0.44 missing SMILES +draft_79318_00101 propoxur C11H15NO3 0.42 missing SMILES +draft_79318_00102 pyrene C16H10 1.88 missing SMILES +draft_79318_00104 styrene C8H8 1.22 missing SMILES +draft_79318_00105 tert-butylhydroquinone C10H14O2 0.36 missing SMILES +draft_79318_00106 tris(2-chloroethyl) phosphate C6H12Cl3O4P 0.49 missing SMILES +draft_79318_00107 tris(1-chloro-2-propyl) phosphate C9H18Cl3O4P 0.49 missing SMILES +draft_79318_00108 triethyl phosphate C6H15O4P 0.4 missing SMILES +draft_79318_00109 tetrabromobisphenol A C15H12Br4O2 0.5 missing SMILES +draft_79318_00110 toluene C7H8 1.45 missing SMILES +draft_79318_00111 tripropyl phosphate C9H21O4P 0.38 missing SMILES +draft_79318_00112 triclosan C12H7Cl3O2 0.7 missing SMILES +draft_79318_00114 tripropan-2-yl phosphate C9H21O4P 0.53 missing SMILES +draft_79318_00115 2-piperidone C5H9NO 1.01 missing SMILES +draft_79318_00116 camphene C10H16 0.41 missing SMILES +draft_79318_00117 limonene C10H16 0.46 missing SMILES +draft_79318_00118 perylene C20H12 1.13 missing SMILES +draft_79318_00119 triphenyl phosphate C18H15O4P 0.41 missing SMILES +draft_79318_00120 triclocarban C13H9Cl3N2O 0.66 missing SMILES +draft_79318_00121 _-pinene C10H16 0.39 missing SMILES diff --git a/processed_data/draft_79318/draft_79318_rtdata_isomeric_success.tsv b/processed_data/draft_79318/draft_79318_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..9542375b2 --- /dev/null +++ b/processed_data/draft_79318/draft_79318_rtdata_isomeric_success.tsv @@ -0,0 +1,16 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +draft_79318_00012 2-butene-1,4-diol diacetate C8H12O4 0.4 CC(=O)OC/C=C/COC(=O)C InChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3/b4-3+ VZUAUHWZIKOMFC-ONEGZZNKSA-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_79318_00022 (4-methylphenyl) (2E,4E)-hexa-2,4-dienoate C13H14O2 0.39 C/C=C/C=C/C(=O)OC1=CC=C(C=C1)C InChI=1S/C13H14O2/c1-3-4-5-6-13(14)15-12-9-7-11(2)8-10-12/h3-10H,1-2H3/b4-3+,6-5+ PHJBAQCHWVWSDF-VNKDHWASSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenol esters (CHEMONTID:0002319) NA (NA) NA (NA) NA (NA) +draft_79318_00035 4-methyl-1,5-heptadiene C8H14 0.53 C/C=C/C(C)CC=C InChI=1S/C8H14/c1-4-6-8(3)7-5-2/h4-5,7-8H,1,6H2,2-3H3/b7-5+ ITKKJSFRRSLPHX-FNORWQNLSA-N Organic compounds (CHEMONTID:0000000) Hydrocarbons (CHEMONTID:0002837) Unsaturated hydrocarbons (CHEMONTID:0004475) Olefins (CHEMONTID:0002838) Acyclic olefins (CHEMONTID:0002839) Alkadienes (CHEMONTID:0001019) +draft_79318_00037 4-oxo-4-(3-pyridyl)butanamide C23H26BrN3O3 0.64 C[C@@H]1C[C@@H](CN(C1)C(=O)C2=C(C=CC(=C2)Br)NC(=O)CCC(=O)C3=CN=CC=C3)C InChI=1S/C23H26BrN3O3/c1-15-10-16(2)14-27(13-15)23(30)19-11-18(24)5-6-20(19)26-22(29)8-7-21(28)17-4-3-9-25-12-17/h3-6,9,11-12,15-16H,7-8,10,13-14H2,1-2H3,(H,26,29)/t15-,16+ DOZVEMLZTNCJCJ-IYBDPMFKSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoyl derivatives (CHEMONTID:0000321) 1-benzoylpiperidines (CHEMONTID:0004110) NA (NA) +draft_79318_00042 _-ionone C13H20O 0.43 CC1=C(C(CCC1)(C)C)/C=C/C(=O)C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+ PSQYTAPXSHCGMF-BQYQJAHWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Sesquiterpenoids (CHEMONTID:0001550) NA (NA) NA (NA) +draft_79318_00058 chlordane C10H6Cl8 3.21 C1C2C(C(C1Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2?,3?,4?,5?,8-,9+/m0/s1 BIWJNBZANLAXMG-YQELWRJZSA-N Organic compounds (CHEMONTID:0000000) Organohalogen compounds (CHEMONTID:0000267) Vinyl halides (CHEMONTID:0002868) Vinyl chlorides (CHEMONTID:0002863) NA (NA) NA (NA) +draft_79318_00061 cinnamaldehyde C9H8O 0.53 C1=CC=C(C=C1)/C=C/C=O InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ KJPRLNWUNMBNBZ-QPJJXVBHSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamaldehydes (CHEMONTID:0000029) NA (NA) NA (NA) NA (NA) +draft_79318_00067 dieldrin C12H8Cl6O 0.83 C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@]5(C(=C([C@@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11- DFBKLUNHFCTMDC-PICURKEMSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Prenol lipids (CHEMONTID:0000259) Monoterpenoids (CHEMONTID:0001549) NA (NA) NA (NA) +draft_79318_00079 imidacloprid C9H10ClN5O2 1.04 C1CN(/C(=N\[N+](=O)[O-])/N1)CC2=CN=C(C=C2)Cl InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) YWTYJOPNNQFBPC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Guanidines (CHEMONTID:0000375) Nitroguanidines (CHEMONTID:0004667) NA (NA) +draft_79318_00081 isoeugenol C10H12O2 0.38 C/C=C/C1=CC(=C(C=C1)O)OC InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+ BJIOGJUNALELMI-ONEGZZNKSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +draft_79318_00087 N'-nitrosoanatabine C10H11N3O 0.41 C1C=CCN([C@@H]1C2=CN=CC=C2)N=O InChI=1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h1-4,6,8,10H,5,7H2/t10-/m0/s1 ZJOFAFWTOKDIFH-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Hydropyridines (CHEMONTID:0002224) NA (NA) NA (NA) +draft_79318_00089 nicotine C10H14N2 3.83 CN1CCC[C@H]1C2=CN=CC=C2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 SNICXCGAKADSCV-JTQLQIEISA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) +draft_79318_00090 nicotine N'-oxide C10H14N2O 2.73 C[N+]1(CCC[C@H]1C2=CN=CC=C2)[O-] InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-,12?/m0/s1 RWFBQHICRCUQJJ-NUHJPDEHSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyridines and derivatives (CHEMONTID:0000089) Pyrrolidinylpyridines (CHEMONTID:0001975) NA (NA) NA (NA) +draft_79318_00103 stachydrine C7H13NO2 4.53 C[N+]1(CCC[C@H]1C(=O)[O-])C InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 CMUNUTVVOOHQPW-LURJTMIESA-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_79318_00113 trifloxystrobin C20H19F3N2O4 0.45 C/C(=N/OCC1=CC=CC=C1/C(=N/OC)/C(=O)OC)/C2=CC(=CC=C2)C(F)(F)F InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13-,25-18- ONCZDRURRATYFI-JCLPZYRYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Trifluoromethylbenzenes (CHEMONTID:0004551) NA (NA) NA (NA) diff --git a/processed_data/draft_79318/draft_79318_validation_qspr_outliers.tsv b/processed_data/draft_79318/draft_79318_validation_qspr_outliers.tsv new file mode 100644 index 000000000..369878828 --- /dev/null +++ b/processed_data/draft_79318/draft_79318_validation_qspr_outliers.tsv @@ -0,0 +1,3 @@ +id error +draft_79318_00001 7.822639704241787 +draft_79318_00002 7.224165947576429 diff --git a/processed_data/studies.tsv b/processed_data/studies.tsv index 896cb95f5..709cd0f21 100644 --- a/processed_data/studies.tsv +++ b/processed_data/studies.tsv @@ -4,47 +4,47 @@ id name url pmid source method.type comment missing information authors mail mod 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. 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. +0006 MTBLS39 https://doi.org/10.1186/gb-2013-14-6-r54 PredRet RP guard column temperature Dal Santo et al. EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 +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 EXCLUDE_FROM_EVALUATION 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 +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 ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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. +0013 MTBLS17 https://doi.org/10.1016/j.aca.2012.07.013 PredRet RP column name not specific temperature Ressom et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0014 MTBLS19 https://doi.org/10.1021/pr300673x PredRet RP column name not specific temperature Xiao et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +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. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 +0022 1290SQ PredRet RP temperature, gradient and flow rate EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0023 PFR-TK72 PredRet RP EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0024 Waters ACQUITY UPLC with synapt G1 PredRet RP column length, ID and particle size; temperature, gradient and flow rate EXCLUDE_FROM_EVALUATION 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. +0030 CS11 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0031 CS12 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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. +0033 CS15 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0034 CS16 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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. +0039 CS21 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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. +0042 CS24 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 +0046 Waters_Chiu_T3_pos PredRet RP column length, ID and particle size; temperature EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0047 Acquity HSST3-RP-60mn PredRet RP column length, ID and particle size; temperature ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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. @@ -53,19 +53,19 @@ id name url pmid source method.type comment missing information authors mail mod 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. +0056 CS4 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0057 CS5 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0058 CS18 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP column name not specific Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0059 CS19 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP column name not specific Low et al. EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 +0061 cuw PredRet RP unknown amount of solvent temperature, gradient and flow rate ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 +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 ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 @@ -99,7 +99,7 @@ id name url pmid source method.type comment missing information authors mail mod 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 +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 ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 @@ -120,43 +120,43 @@ id name url pmid source method.type comment missing information authors mail mod 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 +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 EXCLUDE_FROM_EVALUATION 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 +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 ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 +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 EXCLUDE_FROM_EVALUATION 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 +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 EXCLUDE_FROM_EVALUATION +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 EXCLUDE_FROM_EVALUATION +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 EXCLUDE_FROM_EVALUATION +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 EXCLUDE_FROM_EVALUATION 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 +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 EXCLUDE_FROM_EVALUATION +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 EXCLUDE_FROM_EVALUATION 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 +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 EXCLUDE_FROM_EVALUATION 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 +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 EXCLUDE_FROM_EVALUATION 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 +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 EXCLUDE_FROM_EVALUATION 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 +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 EXCLUDE_FROM_EVALUATION +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 EXCLUDE_FROM_EVALUATION 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 +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 EXCLUDE_FROM_EVALUATION +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 EXCLUDE_FROM_EVALUATION 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 +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 EXCLUDE_FROM_EVALUATION +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 EXCLUDE_FROM_EVALUATION +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 EXCLUDE_FROM_EVALUATION +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 EXCLUDE_FROM_EVALUATION 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 +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 ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 @@ -202,22 +202,22 @@ id name url pmid source method.type comment missing information authors mail mod 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 +0205 Orbitrap1 PredRet RP temperature and flow rate EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0206 RP_PSB_HF PredRet RP gradient, temperatur, flow rate -0207 hypergold_pea PredRet RP gradient, temperatur, flow rate +0207 hypergold_pea PredRet RP gradient, temperatur, flow rate EXCLUDE_FROM_EVALUATION 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 +0210 ABC PredRet RP column name not specific temperature, gradient, flow rate ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0211 SNU-Test PredRet RP gradient: missing times temperature ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 +0214 SNU_RP_10 PredRet RP column length, ID, particle size, gradient, temperature, flow rate EXCLUDE_FROM_EVALUATION +0215 SNU_RP_20 PredRet RP column length, ID, particle size, gradient, temperature, flow rate EXCLUDE_FROM_EVALUATION 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 +0220 cecum_JS PredRet RP gradient: missing times temperature ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 @@ -225,11 +225,11 @@ id name url pmid source method.type comment missing information authors mail mod 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 +0229 Dafachronic acids BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 +0232 LNEG_ROI_V_5_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0233 LPOS_ROI_V_5_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 @@ -240,14 +240,14 @@ id name url pmid source method.type comment missing information authors mail mod 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 +0244 MSMS_pos_30_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0245 MSMS_neg_30_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0246 MSMS_pos_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0247 MSMS_neg_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0248 MSMS_pos_50_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0249 MSMS_neg_50_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0250 CCS_pos_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0251 CCS_neg_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 @@ -257,11 +257,11 @@ id name url pmid source method.type comment missing information authors mail mod 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 +0261 Synergi_Neg https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0262 SPECIMEN_Pos https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0263 SPECIMEN_Neg https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0264 AR Dataset - Rutz RP Adriano Rutz -0265 MZ Dataset - Zdouc RP Mitja Zdouc +0265 MZ Dataset - Zdouc RP Mitja Zdouc EXCLUDE_FROM_EVALUATION 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 @@ -270,26 +270,26 @@ id name url pmid source method.type comment missing information authors mail mod 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 +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 ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +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 ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +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 ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +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 ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +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 ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +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 ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +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 ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +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 ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 +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 ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +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 ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +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 ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +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 ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 +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 ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +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 ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 @@ -306,38 +306,38 @@ id name url pmid source method.type comment missing information authors mail mod 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 +0310 MSMS_pos_30_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0311 MSMS_neg_30_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0312 MSMS_pos_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0313 MSMS_neg_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0314 MSMS_pos_50_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0315 MSMS_neg_50_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0316 CCS_pos_40_ACN_Raptor Biphenyl Dataset - BGC RP removed 1 entries with no retention times E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0317 CCS_neg_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0318 MSMS_pos_30_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0319 MSMS_neg_30_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0320 MSMS_pos_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0321 MSMS_neg_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0322 MSMS_pos_50_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0323 MSMS_neg_50_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0324 CCS_pos_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0325 CCS_neg_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0326 MSMS_pos_30_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0327 MSMS_neg_30_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0328 MSMS_pos_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0329 MSMS_neg_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0330 MSMS_pos_50_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0331 MSMS_neg_50_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0332 CCS_pos_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0333 CCS_neg_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0334 MSMS_pos_30_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0335 MSMS_neg_30_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0336 MSMS_pos_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0337 MSMS_neg_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0338 MSMS_pos_50_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0339 MSMS_neg_50_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0340 CCS_pos_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0341 CCS_neg_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 @@ -353,12 +353,12 @@ id name url pmid source method.type comment missing information authors mail mod 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 +0357 CCS_neg_40_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting EXCLUDE_FROM_EVALUATION +0358 EM_1 Dataset - Monge RP E. Monge EXCLUDE_FROM_EVALUATION +0359 EM_2 Dataset - Monge RP E. Monge EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0360 EM_3 Dataset - Monge RP E. Monge EXCLUDE_FROM_EVALUATION +0361 EM_4 Dataset - Monge RP E. Monge EXCLUDE_FROM_EVALUATION +0362 EM_5 Dataset - Monge RP E. Monge EXCLUDE_FROM_EVALUATION 0363 JB_MM03 Dataset - Buescher HILIC J. Büscher 0364 JB_MM05 Dataset - Buescher HILIC J. Büscher 0365 JB_MM07 Dataset - Buescher HILIC J. Büscher @@ -378,11 +378,11 @@ id name url pmid source method.type comment missing information authors mail mod 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 +0382 AA_LC1 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0383 AA_LC2 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0384 AA_LC3 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0385 AA_LC4 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0386 AA_LC5 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 @@ -434,3 +434,4 @@ id name url pmid source method.type comment missing information authors mail mod 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 0438 Ion Pairing C18 HSS T3 RP S. De Craemer, A. Schurmans, B. Ghesquière +draft_79318 WBs_test HILIC aa diff --git a/raw_data/draft_79318/draft_79318_metadata.tsv b/raw_data/draft_79318/draft_79318_metadata.tsv new file mode 100644 index 000000000..b1deac64f --- /dev/null +++ b/raw_data/draft_79318/draft_79318_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.acn.unit eluent.B.h2o.unit eluent.B.acn.unit +draft_79318 Waters ACQUITY UPLC BEH HILIC L3 150.0 2.1 1.7 25.0 0.4 0 0 100 0 0 0 0 0 0 0.0 0 0 0 0 mM 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0.0 0 0 0 50 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 0 0 0 0 0 0 0 0 95.0 5.0 0 0 95.0 5.0 0 0 % % % % diff --git a/raw_data/draft_79318/draft_79318_rtdata.tsv b/raw_data/draft_79318/draft_79318_rtdata.tsv index c0fa895f6..722d8bf94 100644 --- a/raw_data/draft_79318/draft_79318_rtdata.tsv +++ b/raw_data/draft_79318/draft_79318_rtdata.tsv @@ -1,122 +1,122 @@ -name formula rt comment id pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg -1-(2-butylphenyl)ethanone C12H16O 10.34 draft_79318_00001 3015233 CCCCC1=CC=CC=C1C(=O)C InChI=1S/C12H16O/c1-3-4-7-11-8-5-6-9-12(11)10(2)13/h5-6,8-9H,3-4,7H2,1-2H3 PLPLNIPMXUXDTF-UHFFFAOYSA-N -1-(oxan-2-yl)pyrazole C8H12N2O 10.48 draft_79318_00002 21866310 C1CCOC(C1)N2C=CC=N2 InChI=1S/C8H12N2O/c1-2-7-11-8(4-1)10-6-3-5-9-10/h3,5-6,8H,1-2,4,7H2 IMZWSOSYNFVECD-UHFFFAOYSA-N -1-butylpyrrolidine C8H17N 2.17 draft_79318_00003 69843 CCCCN1CCCC1 InChI=1S/C8H17N/c1-2-3-6-9-7-4-5-8-9/h2-8H2,1H3 JSHASCFKOSDFHY-UHFFFAOYSA-N -1-ethylpiperidin-3-one C7H13NO 3.16 draft_79318_00004 433439 CCN1CCCC(=O)C1 InChI=1S/C7H13NO/c1-2-8-5-3-4-7(9)6-8/h2-6H2,1H3 UDMMJJYIAHHNQA-UHFFFAOYSA-N -1-phenylpyrrolidine C10H13N 0.39 draft_79318_00005 77726 C1CCN(C1)C2=CC=CC=C2 InChI=1S/C10H13N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-3,6-7H,4-5,8-9H2 VDQQJMHXZCMNMU-UHFFFAOYSA-N -1-piperidinebutyronitrile C9H16N2 2.89 draft_79318_00006 78403 C1CCN(CC1)CCCC#N InChI=1S/C9H16N2/c10-6-2-5-9-11-7-3-1-4-8-11/h1-5,7-9H2 CVROVTGNNDIZNS-UHFFFAOYSA-N -1,4-dimethylnaphthalene C12H12 0.56 draft_79318_00007 11304 CC1=CC=C(C2=CC=CC=C12)C InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3 APQSQLNWAIULLK-UHFFFAOYSA-N -1,5-dimethylnaphthalene C12H12 0.58 draft_79318_00008 11306 CC1=C2C=CC=C(C2=CC=C1)C InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3 SDDBCEWUYXVGCQ-UHFFFAOYSA-N -1,8-diaminonaphthalene C10H10N2 0.44 draft_79318_00009 68067 C1=CC2=C(C(=C1)N)C(=CC=C2)N InChI=1S/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H2 YFOOEYJGMMJJLS-UHFFFAOYSA-N -2-amino-4'-methylbenzophenone C14H13NO 0.39 draft_79318_00010 118923 CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2N InChI=1S/C14H13NO/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15/h2-9H,15H2,1H3 RMMJUQSANCPTMV-UHFFFAOYSA-N -2-aminonaphthalene C10H9N 0.46 draft_79318_00011 7057 C1=CC=C2C=C(C=CC2=C1)N InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2 JBIJLHTVPXGSAM-UHFFFAOYSA-N -2-butene-1,4-diol diacetate C8H12O4 0.4 draft_79318_00012 638131 CC(=O)OCC=CCOC(=O)C InChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3/b4-3+ VZUAUHWZIKOMFC-ONEGZZNKSA-N -2-chlorobenzothiazole C7H4ClNS 1.7 draft_79318_00013 11987 C1=CC=C2C(=C1)N=C(S2)Cl InChI=1S/C7H4ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H BSQLQMLFTHJVKS-UHFFFAOYSA-N -2-heptan-3-yl-1,3-dioxolane C10H20O2 0.42 draft_79318_00014 107271 CCCCC(CC)C1OCCO1 InChI=1S/C10H20O2/c1-3-5-6-9(4-2)10-11-7-8-12-10/h9-10H,3-8H2,1-2H3 LQSZQAHPRJMRET-UHFFFAOYSA-N -2-hydroxy-4-methoxybenzophenone C14H12O3 0.4 draft_79318_00015 4632 COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 DXGLGDHPHMLXJC-UHFFFAOYSA-N -5,5-dimethyl-2-propan-2-yl-1,3-dioxane C9H18O2 0.37 draft_79318_00016 82103 CC(C)C1OCC(CO1)(C)C InChI=1S/C9H18O2/c1-7(2)8-10-5-9(3,4)6-11-8/h7-8H,5-6H2,1-4H3 AWSZUOKHFRWQFK-UHFFFAOYSA-N -2-methylfuran C5H6O 2.31 draft_79318_00017 10797 CC1=CC=CO1 InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3 VQKFNUFAXTZWDK-UHFFFAOYSA-N -2-phenoxy ethanol C8H10O2 0.56 draft_79318_00018 31236 C1=CC=C(C=C1)OCCO InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2 QCDWFXQBSFUVSP-UHFFFAOYSA-N -2-(2-hydroxypropan-2-yloxy)propan-2-ol C6H14O3 0.5 draft_79318_00019 19028580 CC(C)(O)OC(C)(C)O InChI=1S/C6H14O3/c1-5(2,7)9-6(3,4)8/h7-8H,1-4H3 PRHCBRXAHBBRKA-UHFFFAOYSA-N -2,3'-bipyridine C10H8N2 0.42 draft_79318_00020 11389 C1=CC=NC(=C1)C2=CN=CC=C2 InChI=1S/C10H8N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-8H VEKIYFGCEAJDDT-UHFFFAOYSA-N -2-(2,4-dichlorophenoxy)acetic acid C8H6Cl2O3 1.11 draft_79318_00021 1486 C1=CC(=C(C=C1Cl)Cl)OCC(=O)O InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) OVSKIKFHRZPJSS-UHFFFAOYSA-N -(4-methylphenyl) (2E,4E)-hexa-2,4-dienoate C13H14O2 0.39 draft_79318_00022 5368939 CC=CC=CC(=O)OC1=CC=C(C=C1)C InChI=1S/C13H14O2/c1-3-4-5-6-13(14)15-12-9-7-11(2)8-10-12/h3-10H,1-2H3/b4-3+,6-5+ PHJBAQCHWVWSDF-VNKDHWASSA-N -2,4,6-tribromophenol C6H3Br3O 2.96 draft_79318_00023 1483 C1=C(C=C(C(=C1Br)O)Br)Br InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H BSWWXRFVMJHFBN-UHFFFAOYSA-N -2,5-dimethylfuran C6H8O 1.59 draft_79318_00024 12266 CC1=CC=C(O1)C InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 GSNUFIFRDBKVIE-UHFFFAOYSA-N -2,6-diethylnaphthalene C14H16 0.47 draft_79318_00025 3017163 CCC1=CC2=C(C=C1)C=C(C=C2)CC InChI=1S/C14H16/c1-3-11-5-7-14-10-12(4-2)6-8-13(14)9-11/h5-10H,3-4H2,1-2H3 CJJFFBINNGWEBO-UHFFFAOYSA-N -2-methyl-1,3-dinitrobenzene C7H6N2O4 0.95 draft_79318_00026 11813 CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-] InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3 XTRDKALNCIHHNI-UHFFFAOYSA-N -3-(n,n-diisopropylamino)propane-1,2-diol C9H21NO2 4.75 draft_79318_00027 574994 CC(C)N(CC(CO)O)C(C)C InChI=1S/C9H21NO2/c1-7(2)10(8(3)4)5-9(12)6-11/h7-9,11-12H,5-6H2,1-4H3 OYYXNGVBOWXTPN-UHFFFAOYSA-N -3-methylcholanthrene C21H16 0.65 draft_79318_00028 1674 CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1 InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3 PPQNQXQZIWHJRB-UHFFFAOYSA-N -3,4-dimethylbenzaldehyde C9H10O 0.6 draft_79318_00029 22278 CC1=C(C=C(C=C1)C=O)C InChI=1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3 POQJHLBMLVTHAU-UHFFFAOYSA-N -2,5-dimethylbenzaldehyde C9H10O 0.54 draft_79318_00030 22015 CC1=CC(=C(C=C1)C)C=O InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3 SMUVABOERCFKRW-UHFFFAOYSA-N -3,5-lutidine C7H9N 1.4 draft_79318_00031 11565 CC1=CC(=CN=C1)C InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3 HWWYDZCSSYKIAD-UHFFFAOYSA-N -4-benzyloxybenzaldehyde C14H12O2 0.42 draft_79318_00032 78109 C1=CC=C(C=C1)COC2=CC=C(C=C2)C=O InChI=1S/C14H12O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-10H,11H2 ZVTWZSXLLMNMQC-UHFFFAOYSA-N -4-hydroxybenzophenone C13H10O2 0.42 draft_79318_00033 14347 C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)O InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H NPFYZDNDJHZQKY-UHFFFAOYSA-N -diphenyl (4-propan-2-ylphenyl) phosphate C21H21O4P 0.43 draft_79318_00034 91908 CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 InChI=1S/C21H21O4P/c1-17(2)18-13-15-21(16-14-18)25-26(22,23-19-9-5-3-6-10-19)24-20-11-7-4-8-12-20/h3-17H,1-2H3 JUHFQCKQQLMGAB-UHFFFAOYSA-N -4-methyl-1,5-heptadiene C8H14 0.53 draft_79318_00035 5365804 CC=CC(C)CC=C InChI=1S/C8H14/c1-4-6-8(3)7-5-2/h4-5,7-8H,1,6H2,2-3H3/b7-5+ ITKKJSFRRSLPHX-FNORWQNLSA-N -(4-methylphenyl)-phenylmethanone C14H12O 0.4 draft_79318_00036 8652 CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2 InChI=1S/C14H12O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10H,1H3 WXPWZZHELZEVPO-UHFFFAOYSA-N -4-oxo-4-(3-pyridyl)butanamide C23H26BrN3O3 0.64 draft_79318_00037 44448824 CC1CC(CN(C1)C(=O)C2=C(C=CC(=C2)Br)NC(=O)CCC(=O)C3=CN=CC=C3)C InChI=1S/C23H26BrN3O3/c1-15-10-16(2)14-27(13-15)23(30)19-11-18(24)5-6-20(19)26-22(29)8-7-21(28)17-4-3-9-25-12-17/h3-6,9,11-12,15-16H,7-8,10,13-14H2,1-2H3,(H,26,29)/t15-,16+ DOZVEMLZTNCJCJ-IYBDPMFKSA-N -2-(3-methylbutoxy)oxane C10H20O2 0.36 draft_79318_00038 12104407 CC(C)CCOC1CCCCO1 InChI=1S/C10H20O2/c1-9(2)6-8-12-10-5-3-4-7-11-10/h9-10H,3-8H2,1-2H3 DHDKLGMTNBVEIS-UHFFFAOYSA-N -7,12-dimethylbenz[a]anthracene C20H16 0.52 draft_79318_00039 6001 CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3 ARSRBNBHOADGJU-UHFFFAOYSA-N -atrazine C8H14ClN5 2.33 draft_79318_00040 2256 CCNC1=NC(=NC(=N1)Cl)NC(C)C InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) MXWJVTOOROXGIU-UHFFFAOYSA-N -avobenzone C20H22O3 0.41 draft_79318_00041 51040 CC(C)(C)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)OC InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3 XNEFYCZVKIDDMS-UHFFFAOYSA-N -_-ionone C13H20O 0.43 draft_79318_00042 638014 CC1=C(C(CCC1)(C)C)C=CC(=O)C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+ PSQYTAPXSHCGMF-BQYQJAHWSA-N -2,4-dibromo-1-(2,4-dibromophenoxy)benzene C12H6Br4O 3.3 draft_79318_00043 95170 C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br InChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H XYBSIYMGXVUVGY-UHFFFAOYSA-N -cyclohexyl 2-aminobenzoate C13H17NO2 0.39 draft_79318_00044 24510 C1CCC(CC1)OC(=O)C2=CC=CC=C2N InChI=1S/C13H17NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2 KFEZETDKFSMLMG-UHFFFAOYSA-N -5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid C14H12O6S 0.73 draft_79318_00045 19988 COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CXVGEDCSTKKODG-UHFFFAOYSA-N -bis(2-hydroxy-4-methoxyphenyl)methanone C15H14O5 0.4 draft_79318_00046 8570 COC1=CC(=C(C=C1)C(=O)C2=C(C=C(C=C2)OC)O)O InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 SODJJEXAWOSSON-UHFFFAOYSA-N -1,3-benzothiazole C7H5NS 1.42 draft_79318_00047 7222 C1=CC=C2C(=C1)N=CS2 InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H IOJUPLGTWVMSFF-UHFFFAOYSA-N -bis(2-ethylhexyl) benzene-1,2-dicarboxylate C24H38O4 0.6 draft_79318_00048 8343 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 BJQHLKABXJIVAM-UHFFFAOYSA-N -bisphenol S C12H10O4S 0.53 draft_79318_00049 6626 C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H VPWNQTHUCYMVMZ-UHFFFAOYSA-N -boscalid C18H12Cl2N2O 0.42 draft_79318_00050 213013 C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) WYEMLYFITZORAB-UHFFFAOYSA-N -2-biphenylol diphenyl phosphate C24H19O4P 0.44 draft_79318_00051 67234 C1=CC=C(C=C1)C2=CC=CC=C2OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4 InChI=1S/C24H19O4P/c25-29(26-21-14-6-2-7-15-21,27-22-16-8-3-9-17-22)28-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-19H QARIOUOTENZTDH-UHFFFAOYSA-N -butyl benzyl phthalate C19H20O4 0.41 draft_79318_00052 2347 CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2 InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 IRIAEXORFWYRCZ-UHFFFAOYSA-N -caffeine C8H10N4O2 0.38 draft_79318_00053 2519 CN1C=NC2=C1C(=O)N(C(=O)N2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N -captafol C10H9Cl4NO2S 0.44 draft_79318_00054 17038 C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2 JHRWWRDRBPCWTF-UHFFFAOYSA-N -carbendazim C9H9N3O2 0.78 draft_79318_00055 25429 COC(=O)NC1=NC2=CC=CC=C2N1 InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) TWFZGCMQGLPBSX-UHFFFAOYSA-N -carbofuran C12H15NO3 0.46 draft_79318_00056 2566 CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) DUEPRVBVGDRKAG-UHFFFAOYSA-N -celestolide C17H24O 0.4 draft_79318_00057 61585 CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3 IKTHMQYJOWTSJO-UHFFFAOYSA-N -chlordane C10H6Cl8 3.21 draft_79318_00058 11954021 C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2?,3?,4?,5?,8-,9+/m0/s1 BIWJNBZANLAXMG-YQELWRJZSA-N -choline C5H14NO+ 5.66 draft_79318_00059 305 C[N+](C)(C)CCO InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 OEYIOHPDSNJKLS-UHFFFAOYSA-N -chrysene C18H12 1.75 draft_79318_00060 9171 C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43 InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H WDECIBYCCFPHNR-UHFFFAOYSA-N -cinnamaldehyde C9H8O 0.53 draft_79318_00061 637511 C1=CC=C(C=C1)C=CC=O InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ KJPRLNWUNMBNBZ-QPJJXVBHSA-N -coumarin C9H6O2 0.68 draft_79318_00062 323 C1=CC=C2C(=C1)C=CC(=O)O2 InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H ZYGHJZDHTFUPRJ-UHFFFAOYSA-N -cypermethrin C22H19Cl2NO3 0.42 draft_79318_00063 2912 CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3 KAATUXNTWXVJKI-UHFFFAOYSA-N -bis(2-ethylhexyl) hexanedioate C22H42O4 0.64 draft_79318_00064 7641 CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 SAOKZLXYCUGLFA-UHFFFAOYSA-N -dicloran C6H4Cl2N2O2 1.96 draft_79318_00065 7430 C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-] InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 BIXZHMJUSMUDOQ-UHFFFAOYSA-N -dicyclohexyl phthalate C20H26O4 0.54 draft_79318_00066 6777 C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3 InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 VOWAEIGWURALJQ-UHFFFAOYSA-N -dieldrin C12H8Cl6O 0.83 draft_79318_00067 969491 C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11- DFBKLUNHFCTMDC-PICURKEMSA-N -dipentyl phthalate C18H26O4 0.46 draft_79318_00068 8561 CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3 IPKKHRVROFYTEK-UHFFFAOYSA-N -diphenylamine C12H11N 0.44 draft_79318_00069 11487 C1=CC=C(C=C1)NC2=CC=CC=C2 InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H DMBHHRLKUKUOEG-UHFFFAOYSA-N -diuron C9H10Cl2N2O 0.49 draft_79318_00070 3120 CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) XMTQQYYKAHVGBJ-UHFFFAOYSA-N -ethyl benzoate C9H10O2 0.39 draft_79318_00071 7165 CCOC(=O)C1=CC=CC=C1 InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 MTZQAGJQAFMTAQ-UHFFFAOYSA-N -ethylparaben C9H10O3 0.38 draft_79318_00072 8434 CCOC(=O)C1=CC=C(C=C1)O InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 NUVBSKCKDOMJSU-UHFFFAOYSA-N -etofenprox C25H28O3 0.47 draft_79318_00073 71245 CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3 InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3 YREQHYQNNWYQCJ-UHFFFAOYSA-N -fipronil C12H4Cl2F6N4OS 0.7 draft_79318_00074 3352 C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 ZOCSXAVNDGMNBV-UHFFFAOYSA-N -fluazinam C13H4Cl2F6N4O4 1.03 draft_79318_00075 91731 C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) UZCGKGPEKUCDTF-UHFFFAOYSA-N -fluoranthene C16H10 0.46 draft_79318_00076 9154 C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4 InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H GVEPBJHOBDJJJI-UHFFFAOYSA-N -guaiacol C7H8O2 0.7 draft_79318_00077 460 COC1=CC=CC=C1O InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 LHGVFZTZFXWLCP-UHFFFAOYSA-N -icaridin C12H23NO3 0.57 draft_79318_00078 125098 CCC(C)OC(=O)N1CCCCC1CCO InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 QLHULAHOXSSASE-UHFFFAOYSA-N -imidacloprid C9H10ClN5O2 1.04 draft_79318_00079 86287518 C1CN(C(=N[N+](=O)[O-])N1)CC2=CN=C(C=C2)Cl InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) YWTYJOPNNQFBPC-UHFFFAOYSA-N -indole C8H7N 1.11 draft_79318_00080 798 C1=CC=C2C(=C1)C=CN2 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H SIKJAQJRHWYJAI-UHFFFAOYSA-N -isoeugenol C10H12O2 0.38 draft_79318_00081 853433 CC=CC1=CC(=C(C=C1)O)OC InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+ BJIOGJUNALELMI-ONEGZZNKSA-N -metribuzin C8H14N4OS 0.37 draft_79318_00082 30479 CC(C)(C)C1=NN=C(N(C1=O)N)SC InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 FOXFZRUHNHCZPX-UHFFFAOYSA-N -myclobutanil C15H17ClN4 0.4 draft_79318_00083 6336 CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 HZJKXKUJVSEEFU-UHFFFAOYSA-N -n-(methylsulfonyl)-o-methylhydroxylamine C2H7NO3S 1.47 draft_79318_00084 542697 CONS(=O)(=O)C InChI=1S/C2H7NO3S/c1-6-3-7(2,4)5/h3H,1-2H3 CLXHPJUNPZCTCP-UHFFFAOYSA-N -n-isopropyl-2,3-dimethyl-2-(1-methylpropyl)valeramide C14H29NO 0.41 draft_79318_00085 3016608 CCC(C)C(C)(C(C)CC)C(=O)NC(C)C InChI=1S/C14H29NO/c1-8-11(5)14(7,12(6)9-2)13(16)15-10(3)4/h10-12H,8-9H2,1-7H3,(H,15,16) TUZDHGXGZZMZQV-UHFFFAOYSA-N -n-methyl-o-toluidine C8H11N 0.56 draft_79318_00086 69137 CC1=CC=CC=C1NC InChI=1S/C8H11N/c1-7-5-3-4-6-8(7)9-2/h3-6,9H,1-2H3 GUAWMXYQZKVRCW-UHFFFAOYSA-N -N'-nitrosoanatabine C10H11N3O 0.41 draft_79318_00087 51291 C1C=CCN(C1C2=CN=CC=C2)N=O InChI=1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h1-4,6,8,10H,5,7H2/t10-/m0/s1 ZJOFAFWTOKDIFH-JTQLQIEISA-N -naphthalene C10H8 1.06 draft_79318_00088 931 C1=CC=C2C=CC=CC2=C1 InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H UFWIBTONFRDIAS-UHFFFAOYSA-N -nicotine C10H14N2 3.83 draft_79318_00089 89594 CN1CCCC1C2=CN=CC=C2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 SNICXCGAKADSCV-JTQLQIEISA-N -nicotine N'-oxide C10H14N2O 2.73 draft_79318_00090 68107 C[N+]1(CCCC1C2=CN=CC=C2)[O-] InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-,12?/m0/s1 RWFBQHICRCUQJJ-NUHJPDEHSA-N -2-nonylphenol C15H24O 0.49 draft_79318_00091 67296 CCCCCCCCCC1=CC=CC=C1O InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16/h9-10,12-13,16H,2-8,11H2,1H3 SNQQPOLDUKLAAF-UHFFFAOYSA-N -nonylphenol ethoxylate C17H28O2 0.47 draft_79318_00092 7700 CCCCCCCCCC1=CC=C(C=C1)OCCO InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3 KUXGUCNZFCVULO-UHFFFAOYSA-N -nornicotyrine C9H8N2 0.79 draft_79318_00093 68125 C1=CC(=CN=C1)C2=CC=CN2 InChI=1S/C9H8N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1-7,11H CBTWKRLUNDZXIF-UHFFFAOYSA-N -o-cymene C10H14 0.56 draft_79318_00094 10703 CC1=CC=CC=C1C(C)C InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3 WWRCMNKATXZARA-UHFFFAOYSA-N -octylphenol C14H22O 0.48 draft_79318_00095 13700 CCCCCCCCC1=CC=CC=C1O InChI=1S/C14H22O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15/h8-9,11-12,15H,2-7,10H2,1H3 DUIOKRXOKLLURE-UHFFFAOYSA-N -p-cymene C10H14 0.54 draft_79318_00096 7463 CC1=CC=C(C=C1)C(C)C InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3 HFPZCAJZSCWRBC-UHFFFAOYSA-N -1,2,4-trichloro-5-(2,4,5-trichlorophenyl)benzene C12H4Cl6 1.81 draft_79318_00097 37034 C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H MVWHGTYKUMDIHL-UHFFFAOYSA-N - 1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene C12H3Cl7 2.44 draft_79318_00098 37036 C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H WBHQEUPUMONIKF-UHFFFAOYSA-N -permethrin C21H20Cl2O3 0.41 draft_79318_00099 40326 CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3 RLLPVAHGXHCWKJ-UHFFFAOYSA-N -propiconazole C15H17Cl2N3O2 0.44 draft_79318_00100 43234 CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 STJLVHWMYQXCPB-UHFFFAOYSA-N -propoxur C11H15NO3 0.42 draft_79318_00101 4944 CC(C)OC1=CC=CC=C1OC(=O)NC InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) ISRUGXGCCGIOQO-UHFFFAOYSA-N -pyrene C16H10 1.88 draft_79318_00102 31423 C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2 InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H BBEAQIROQSPTKN-UHFFFAOYSA-N -stachydrine C7H13NO2 4.53 draft_79318_00103 115244 C[N+]1(CCCC1C(=O)[O-])C InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 CMUNUTVVOOHQPW-LURJTMIESA-N -styrene C8H8 1.22 draft_79318_00104 7501 C=CC1=CC=CC=C1 InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 PPBRXRYQALVLMV-UHFFFAOYSA-N -tert-butylhydroquinone C10H14O2 0.36 draft_79318_00105 16043 CC(C)(C)C1=C(C=CC(=C1)O)O InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3 BGNXCDMCOKJUMV-UHFFFAOYSA-N -tris(2-chloroethyl) phosphate C6H12Cl3O4P 0.49 draft_79318_00106 8295 C(CCl)OP(=O)(OCCCl)OCCCl InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 HQUQLFOMPYWACS-UHFFFAOYSA-N -tris(1-chloro-2-propyl) phosphate C9H18Cl3O4P 0.49 draft_79318_00107 26176 CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 KVMPUXDNESXNOH-UHFFFAOYSA-N -triethyl phosphate C6H15O4P 0.4 draft_79318_00108 6535 CCOP(=O)(OCC)OCC InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 DQWPFSLDHJDLRL-UHFFFAOYSA-N -tetrabromobisphenol A C15H12Br4O2 0.5 draft_79318_00109 6618 CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 VEORPZCZECFIRK-UHFFFAOYSA-N -toluene C7H8 1.45 draft_79318_00110 1140 CC1=CC=CC=C1 InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 YXFVVABEGXRONW-UHFFFAOYSA-N -tripropyl phosphate C9H21O4P 0.38 draft_79318_00111 10546 CCCOP(=O)(OCCC)OCCC InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 RXPQRKFMDQNODS-UHFFFAOYSA-N -triclosan C12H7Cl3O2 0.7 draft_79318_00112 5564 C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H XEFQLINVKFYRCS-UHFFFAOYSA-N -trifloxystrobin C20H19F3N2O4 0.45 draft_79318_00113 11664966 CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ ONCZDRURRATYFI-TVJDWZFNSA-N -tripropan-2-yl phosphate C9H21O4P 0.53 draft_79318_00114 68188 CC(C)OP(=O)(OC(C)C)OC(C)C InChI=1S/C9H21O4P/c1-7(2)11-14(10,12-8(3)4)13-9(5)6/h7-9H,1-6H3 OXFUXNFMHFCELM-UHFFFAOYSA-N -2-piperidone C5H9NO 1.01 draft_79318_00115 12665 C1CCNC(=O)C1 InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7) XUWHAWMETYGRKB-UHFFFAOYSA-N -camphene C10H16 0.41 draft_79318_00116 6616 CC1(C2CCC(C2)C1=C)C InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3 CRPUJAZIXJMDBK-UHFFFAOYSA-N -limonene C10H16 0.46 draft_79318_00117 22311 CC1=CCC(CC1)C(=C)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3 XMGQYMWWDOXHJM-UHFFFAOYSA-N -perylene C20H12 1.13 draft_79318_00118 9142 C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2 InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H CSHWQDPOILHKBI-UHFFFAOYSA-N -triphenyl phosphate C18H15O4P 0.41 draft_79318_00119 8289 C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H XZZNDPSIHUTMOC-UHFFFAOYSA-N -triclocarban C13H9Cl3N2O 0.66 draft_79318_00120 7547 C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) ICUTUKXCWQYESQ-UHFFFAOYSA-N -_-pinene C10H16 0.39 draft_79318_00121 6654 CC1=CCC2CC1C2(C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 GRWFGVWFFZKLTI-UHFFFAOYSA-N +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_79318_00001 1-(2-butylphenyl)ethanone C12H16O 10.34 3015233 CCCCC1=CC=CC=C1C(=O)C InChI=1S/C12H16O/c1-3-4-7-11-8-5-6-9-12(11)10(2)13/h5-6,8-9H,3-4,7H2,1-2H3 PLPLNIPMXUXDTF-UHFFFAOYSA-N +draft_79318_00002 1-(oxan-2-yl)pyrazole C8H12N2O 10.48 21866310 C1CCOC(C1)N2C=CC=N2 InChI=1S/C8H12N2O/c1-2-7-11-8(4-1)10-6-3-5-9-10/h3,5-6,8H,1-2,4,7H2 IMZWSOSYNFVECD-UHFFFAOYSA-N +draft_79318_00003 1-butylpyrrolidine C8H17N 2.17 69843 CCCCN1CCCC1 InChI=1S/C8H17N/c1-2-3-6-9-7-4-5-8-9/h2-8H2,1H3 JSHASCFKOSDFHY-UHFFFAOYSA-N +draft_79318_00004 1-ethylpiperidin-3-one C7H13NO 3.16 433439 CCN1CCCC(=O)C1 InChI=1S/C7H13NO/c1-2-8-5-3-4-7(9)6-8/h2-6H2,1H3 UDMMJJYIAHHNQA-UHFFFAOYSA-N +draft_79318_00005 1-phenylpyrrolidine C10H13N 0.39 77726 C1CCN(C1)C2=CC=CC=C2 InChI=1S/C10H13N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-3,6-7H,4-5,8-9H2 VDQQJMHXZCMNMU-UHFFFAOYSA-N +draft_79318_00006 1-piperidinebutyronitrile C9H16N2 2.89 78403 C1CCN(CC1)CCCC#N InChI=1S/C9H16N2/c10-6-2-5-9-11-7-3-1-4-8-11/h1-5,7-9H2 CVROVTGNNDIZNS-UHFFFAOYSA-N +draft_79318_00007 1,4-dimethylnaphthalene C12H12 0.56 11304 CC1=CC=C(C2=CC=CC=C12)C InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3 APQSQLNWAIULLK-UHFFFAOYSA-N +draft_79318_00008 1,5-dimethylnaphthalene C12H12 0.58 11306 CC1=C2C=CC=C(C2=CC=C1)C InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3 SDDBCEWUYXVGCQ-UHFFFAOYSA-N +draft_79318_00009 1,8-diaminonaphthalene C10H10N2 0.44 68067 C1=CC2=C(C(=C1)N)C(=CC=C2)N InChI=1S/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H2 YFOOEYJGMMJJLS-UHFFFAOYSA-N +draft_79318_00010 2-amino-4'-methylbenzophenone C14H13NO 0.39 118923 CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2N InChI=1S/C14H13NO/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15/h2-9H,15H2,1H3 RMMJUQSANCPTMV-UHFFFAOYSA-N +draft_79318_00011 2-aminonaphthalene C10H9N 0.46 7057 C1=CC=C2C=C(C=CC2=C1)N InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2 JBIJLHTVPXGSAM-UHFFFAOYSA-N +draft_79318_00012 2-butene-1,4-diol diacetate C8H12O4 0.4 638131 CC(=O)OC/C=C/COC(=O)C CC(=O)OCC=CCOC(=O)C InChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3/b4-3+ VZUAUHWZIKOMFC-ONEGZZNKSA-N +draft_79318_00013 2-chlorobenzothiazole C7H4ClNS 1.7 11987 C1=CC=C2C(=C1)N=C(S2)Cl InChI=1S/C7H4ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H BSQLQMLFTHJVKS-UHFFFAOYSA-N +draft_79318_00014 2-heptan-3-yl-1,3-dioxolane C10H20O2 0.42 107271 CCCCC(CC)C1OCCO1 InChI=1S/C10H20O2/c1-3-5-6-9(4-2)10-11-7-8-12-10/h9-10H,3-8H2,1-2H3 LQSZQAHPRJMRET-UHFFFAOYSA-N +draft_79318_00015 2-hydroxy-4-methoxybenzophenone C14H12O3 0.4 4632 COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 DXGLGDHPHMLXJC-UHFFFAOYSA-N +draft_79318_00016 5,5-dimethyl-2-propan-2-yl-1,3-dioxane C9H18O2 0.37 82103 CC(C)C1OCC(CO1)(C)C InChI=1S/C9H18O2/c1-7(2)8-10-5-9(3,4)6-11-8/h7-8H,5-6H2,1-4H3 AWSZUOKHFRWQFK-UHFFFAOYSA-N +draft_79318_00017 2-methylfuran C5H6O 2.31 10797 CC1=CC=CO1 InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3 VQKFNUFAXTZWDK-UHFFFAOYSA-N +draft_79318_00018 2-phenoxy ethanol C8H10O2 0.56 31236 C1=CC=C(C=C1)OCCO InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2 QCDWFXQBSFUVSP-UHFFFAOYSA-N +draft_79318_00019 2-(2-hydroxypropan-2-yloxy)propan-2-ol C6H14O3 0.5 19028580 CC(C)(O)OC(C)(C)O InChI=1S/C6H14O3/c1-5(2,7)9-6(3,4)8/h7-8H,1-4H3 PRHCBRXAHBBRKA-UHFFFAOYSA-N +draft_79318_00020 2,3'-bipyridine C10H8N2 0.42 11389 C1=CC=NC(=C1)C2=CN=CC=C2 InChI=1S/C10H8N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-8H VEKIYFGCEAJDDT-UHFFFAOYSA-N +draft_79318_00021 2-(2,4-dichlorophenoxy)acetic acid C8H6Cl2O3 1.11 1486 C1=CC(=C(C=C1Cl)Cl)OCC(=O)O InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) OVSKIKFHRZPJSS-UHFFFAOYSA-N +draft_79318_00022 (4-methylphenyl) (2E,4E)-hexa-2,4-dienoate C13H14O2 0.39 5368939 C/C=C/C=C/C(=O)OC1=CC=C(C=C1)C CC=CC=CC(=O)OC1=CC=C(C=C1)C InChI=1S/C13H14O2/c1-3-4-5-6-13(14)15-12-9-7-11(2)8-10-12/h3-10H,1-2H3/b4-3+,6-5+ PHJBAQCHWVWSDF-VNKDHWASSA-N +draft_79318_00023 2,4,6-tribromophenol C6H3Br3O 2.96 1483 C1=C(C=C(C(=C1Br)O)Br)Br InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H BSWWXRFVMJHFBN-UHFFFAOYSA-N +draft_79318_00024 2,5-dimethylfuran C6H8O 1.59 12266 CC1=CC=C(O1)C InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 GSNUFIFRDBKVIE-UHFFFAOYSA-N +draft_79318_00025 2,6-diethylnaphthalene C14H16 0.47 3017163 CCC1=CC2=C(C=C1)C=C(C=C2)CC InChI=1S/C14H16/c1-3-11-5-7-14-10-12(4-2)6-8-13(14)9-11/h5-10H,3-4H2,1-2H3 CJJFFBINNGWEBO-UHFFFAOYSA-N +draft_79318_00026 2-methyl-1,3-dinitrobenzene C7H6N2O4 0.95 11813 CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-] InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3 XTRDKALNCIHHNI-UHFFFAOYSA-N +draft_79318_00027 3-(n,n-diisopropylamino)propane-1,2-diol C9H21NO2 4.75 574994 CC(C)N(CC(CO)O)C(C)C InChI=1S/C9H21NO2/c1-7(2)10(8(3)4)5-9(12)6-11/h7-9,11-12H,5-6H2,1-4H3 OYYXNGVBOWXTPN-UHFFFAOYSA-N +draft_79318_00028 3-methylcholanthrene C21H16 0.65 1674 CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1 InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3 PPQNQXQZIWHJRB-UHFFFAOYSA-N +draft_79318_00029 3,4-dimethylbenzaldehyde C9H10O 0.6 22278 CC1=C(C=C(C=C1)C=O)C InChI=1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3 POQJHLBMLVTHAU-UHFFFAOYSA-N +draft_79318_00030 2,5-dimethylbenzaldehyde C9H10O 0.54 22015 CC1=CC(=C(C=C1)C)C=O InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3 SMUVABOERCFKRW-UHFFFAOYSA-N +draft_79318_00031 3,5-lutidine C7H9N 1.4 11565 CC1=CC(=CN=C1)C InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3 HWWYDZCSSYKIAD-UHFFFAOYSA-N +draft_79318_00032 4-benzyloxybenzaldehyde C14H12O2 0.42 78109 C1=CC=C(C=C1)COC2=CC=C(C=C2)C=O InChI=1S/C14H12O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-10H,11H2 ZVTWZSXLLMNMQC-UHFFFAOYSA-N +draft_79318_00033 4-hydroxybenzophenone C13H10O2 0.42 14347 C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)O InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H NPFYZDNDJHZQKY-UHFFFAOYSA-N +draft_79318_00034 diphenyl (4-propan-2-ylphenyl) phosphate C21H21O4P 0.43 91908 CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 InChI=1S/C21H21O4P/c1-17(2)18-13-15-21(16-14-18)25-26(22,23-19-9-5-3-6-10-19)24-20-11-7-4-8-12-20/h3-17H,1-2H3 JUHFQCKQQLMGAB-UHFFFAOYSA-N +draft_79318_00035 4-methyl-1,5-heptadiene C8H14 0.53 5365804 C/C=C/C(C)CC=C CC=CC(C)CC=C InChI=1S/C8H14/c1-4-6-8(3)7-5-2/h4-5,7-8H,1,6H2,2-3H3/b7-5+ ITKKJSFRRSLPHX-FNORWQNLSA-N +draft_79318_00036 (4-methylphenyl)-phenylmethanone C14H12O 0.4 8652 CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2 InChI=1S/C14H12O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10H,1H3 WXPWZZHELZEVPO-UHFFFAOYSA-N +draft_79318_00037 4-oxo-4-(3-pyridyl)butanamide C23H26BrN3O3 0.64 44448824 C[C@@H]1C[C@@H](CN(C1)C(=O)C2=C(C=CC(=C2)Br)NC(=O)CCC(=O)C3=CN=CC=C3)C CC1CC(CN(C1)C(=O)C2=C(C=CC(=C2)Br)NC(=O)CCC(=O)C3=CN=CC=C3)C InChI=1S/C23H26BrN3O3/c1-15-10-16(2)14-27(13-15)23(30)19-11-18(24)5-6-20(19)26-22(29)8-7-21(28)17-4-3-9-25-12-17/h3-6,9,11-12,15-16H,7-8,10,13-14H2,1-2H3,(H,26,29)/t15-,16+ DOZVEMLZTNCJCJ-IYBDPMFKSA-N +draft_79318_00038 2-(3-methylbutoxy)oxane C10H20O2 0.36 12104407 CC(C)CCOC1CCCCO1 InChI=1S/C10H20O2/c1-9(2)6-8-12-10-5-3-4-7-11-10/h9-10H,3-8H2,1-2H3 DHDKLGMTNBVEIS-UHFFFAOYSA-N +draft_79318_00039 7,12-dimethylbenz[a]anthracene C20H16 0.52 6001 CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3 ARSRBNBHOADGJU-UHFFFAOYSA-N +draft_79318_00040 atrazine C8H14ClN5 2.33 2256 CCNC1=NC(=NC(=N1)Cl)NC(C)C InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) MXWJVTOOROXGIU-UHFFFAOYSA-N +draft_79318_00041 avobenzone C20H22O3 0.41 51040 CC(C)(C)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)OC InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3 XNEFYCZVKIDDMS-UHFFFAOYSA-N +draft_79318_00042 _-ionone C13H20O 0.43 638014 CC1=C(C(CCC1)(C)C)/C=C/C(=O)C CC1=C(C(CCC1)(C)C)C=CC(=O)C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+ PSQYTAPXSHCGMF-BQYQJAHWSA-N +draft_79318_00043 2,4-dibromo-1-(2,4-dibromophenoxy)benzene C12H6Br4O 3.3 95170 C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br InChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H XYBSIYMGXVUVGY-UHFFFAOYSA-N +draft_79318_00044 cyclohexyl 2-aminobenzoate C13H17NO2 0.39 24510 C1CCC(CC1)OC(=O)C2=CC=CC=C2N InChI=1S/C13H17NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2 KFEZETDKFSMLMG-UHFFFAOYSA-N +draft_79318_00045 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid C14H12O6S 0.73 19988 COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CXVGEDCSTKKODG-UHFFFAOYSA-N +draft_79318_00046 bis(2-hydroxy-4-methoxyphenyl)methanone C15H14O5 0.4 8570 COC1=CC(=C(C=C1)C(=O)C2=C(C=C(C=C2)OC)O)O InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 SODJJEXAWOSSON-UHFFFAOYSA-N +draft_79318_00047 1,3-benzothiazole C7H5NS 1.42 7222 C1=CC=C2C(=C1)N=CS2 InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H IOJUPLGTWVMSFF-UHFFFAOYSA-N +draft_79318_00048 bis(2-ethylhexyl) benzene-1,2-dicarboxylate C24H38O4 0.6 8343 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 BJQHLKABXJIVAM-UHFFFAOYSA-N +draft_79318_00049 bisphenol S C12H10O4S 0.53 6626 C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H VPWNQTHUCYMVMZ-UHFFFAOYSA-N +draft_79318_00050 boscalid C18H12Cl2N2O 0.42 213013 C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) WYEMLYFITZORAB-UHFFFAOYSA-N +draft_79318_00051 2-biphenylol diphenyl phosphate C24H19O4P 0.44 67234 C1=CC=C(C=C1)C2=CC=CC=C2OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4 InChI=1S/C24H19O4P/c25-29(26-21-14-6-2-7-15-21,27-22-16-8-3-9-17-22)28-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-19H QARIOUOTENZTDH-UHFFFAOYSA-N +draft_79318_00052 butyl benzyl phthalate C19H20O4 0.41 2347 CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2 InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 IRIAEXORFWYRCZ-UHFFFAOYSA-N +draft_79318_00053 caffeine C8H10N4O2 0.38 2519 CN1C=NC2=C1C(=O)N(C(=O)N2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N +draft_79318_00054 captafol C10H9Cl4NO2S 0.44 17038 C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2 JHRWWRDRBPCWTF-UHFFFAOYSA-N +draft_79318_00055 carbendazim C9H9N3O2 0.78 25429 COC(=O)NC1=NC2=CC=CC=C2N1 InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) TWFZGCMQGLPBSX-UHFFFAOYSA-N +draft_79318_00056 carbofuran C12H15NO3 0.46 2566 CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) DUEPRVBVGDRKAG-UHFFFAOYSA-N +draft_79318_00057 celestolide C17H24O 0.4 61585 CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3 IKTHMQYJOWTSJO-UHFFFAOYSA-N +draft_79318_00058 chlordane C10H6Cl8 3.21 11954021 C1C2C(C(C1Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2?,3?,4?,5?,8-,9+/m0/s1 BIWJNBZANLAXMG-YQELWRJZSA-N +draft_79318_00059 choline C5H14NO+ 5.66 305 C[N+](C)(C)CCO InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 OEYIOHPDSNJKLS-UHFFFAOYSA-N +draft_79318_00060 chrysene C18H12 1.75 9171 C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43 InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H WDECIBYCCFPHNR-UHFFFAOYSA-N +draft_79318_00061 cinnamaldehyde C9H8O 0.53 637511 C1=CC=C(C=C1)/C=C/C=O C1=CC=C(C=C1)C=CC=O InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ KJPRLNWUNMBNBZ-QPJJXVBHSA-N +draft_79318_00062 coumarin C9H6O2 0.68 323 C1=CC=C2C(=C1)C=CC(=O)O2 InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +draft_79318_00063 cypermethrin C22H19Cl2NO3 0.42 2912 CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3 KAATUXNTWXVJKI-UHFFFAOYSA-N +draft_79318_00064 bis(2-ethylhexyl) hexanedioate C22H42O4 0.64 7641 CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 SAOKZLXYCUGLFA-UHFFFAOYSA-N +draft_79318_00065 dicloran C6H4Cl2N2O2 1.96 7430 C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-] InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 BIXZHMJUSMUDOQ-UHFFFAOYSA-N +draft_79318_00066 dicyclohexyl phthalate C20H26O4 0.54 6777 C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3 InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 VOWAEIGWURALJQ-UHFFFAOYSA-N +draft_79318_00067 dieldrin C12H8Cl6O 0.83 969491 C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@]5(C(=C([C@@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11- DFBKLUNHFCTMDC-PICURKEMSA-N +draft_79318_00068 dipentyl phthalate C18H26O4 0.46 8561 CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3 IPKKHRVROFYTEK-UHFFFAOYSA-N +draft_79318_00069 diphenylamine C12H11N 0.44 11487 C1=CC=C(C=C1)NC2=CC=CC=C2 InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H DMBHHRLKUKUOEG-UHFFFAOYSA-N +draft_79318_00070 diuron C9H10Cl2N2O 0.49 3120 CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) XMTQQYYKAHVGBJ-UHFFFAOYSA-N +draft_79318_00071 ethyl benzoate C9H10O2 0.39 7165 CCOC(=O)C1=CC=CC=C1 InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 MTZQAGJQAFMTAQ-UHFFFAOYSA-N +draft_79318_00072 ethylparaben C9H10O3 0.38 8434 CCOC(=O)C1=CC=C(C=C1)O InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 NUVBSKCKDOMJSU-UHFFFAOYSA-N +draft_79318_00073 etofenprox C25H28O3 0.47 71245 CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3 InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3 YREQHYQNNWYQCJ-UHFFFAOYSA-N +draft_79318_00074 fipronil C12H4Cl2F6N4OS 0.7 3352 C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 ZOCSXAVNDGMNBV-UHFFFAOYSA-N +draft_79318_00075 fluazinam C13H4Cl2F6N4O4 1.03 91731 C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) UZCGKGPEKUCDTF-UHFFFAOYSA-N +draft_79318_00076 fluoranthene C16H10 0.46 9154 C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4 InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H GVEPBJHOBDJJJI-UHFFFAOYSA-N +draft_79318_00077 guaiacol C7H8O2 0.7 460 COC1=CC=CC=C1O InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 LHGVFZTZFXWLCP-UHFFFAOYSA-N +draft_79318_00078 icaridin C12H23NO3 0.57 125098 CCC(C)OC(=O)N1CCCCC1CCO InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 QLHULAHOXSSASE-UHFFFAOYSA-N +draft_79318_00079 imidacloprid C9H10ClN5O2 1.04 86287518 C1CN(/C(=N/[N+](=O)[O-])/N1)CC2=CN=C(C=C2)Cl C1CN(C(=N[N+](=O)[O-])N1)CC2=CN=C(C=C2)Cl InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) YWTYJOPNNQFBPC-UHFFFAOYSA-N +draft_79318_00080 indole C8H7N 1.11 798 C1=CC=C2C(=C1)C=CN2 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H SIKJAQJRHWYJAI-UHFFFAOYSA-N +draft_79318_00081 isoeugenol C10H12O2 0.38 853433 C/C=C/C1=CC(=C(C=C1)O)OC CC=CC1=CC(=C(C=C1)O)OC InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+ BJIOGJUNALELMI-ONEGZZNKSA-N +draft_79318_00082 metribuzin C8H14N4OS 0.37 30479 CC(C)(C)C1=NN=C(N(C1=O)N)SC InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 FOXFZRUHNHCZPX-UHFFFAOYSA-N +draft_79318_00083 myclobutanil C15H17ClN4 0.4 6336 CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 HZJKXKUJVSEEFU-UHFFFAOYSA-N +draft_79318_00084 n-(methylsulfonyl)-o-methylhydroxylamine C2H7NO3S 1.47 542697 CONS(=O)(=O)C InChI=1S/C2H7NO3S/c1-6-3-7(2,4)5/h3H,1-2H3 CLXHPJUNPZCTCP-UHFFFAOYSA-N +draft_79318_00085 n-isopropyl-2,3-dimethyl-2-(1-methylpropyl)valeramide C14H29NO 0.41 3016608 CCC(C)C(C)(C(C)CC)C(=O)NC(C)C InChI=1S/C14H29NO/c1-8-11(5)14(7,12(6)9-2)13(16)15-10(3)4/h10-12H,8-9H2,1-7H3,(H,15,16) TUZDHGXGZZMZQV-UHFFFAOYSA-N +draft_79318_00086 n-methyl-o-toluidine C8H11N 0.56 69137 CC1=CC=CC=C1NC InChI=1S/C8H11N/c1-7-5-3-4-6-8(7)9-2/h3-6,9H,1-2H3 GUAWMXYQZKVRCW-UHFFFAOYSA-N +draft_79318_00087 N'-nitrosoanatabine C10H11N3O 0.41 51291 C1C=CCN([C@@H]1C2=CN=CC=C2)N=O C1C=CCN(C1C2=CN=CC=C2)N=O InChI=1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h1-4,6,8,10H,5,7H2/t10-/m0/s1 ZJOFAFWTOKDIFH-JTQLQIEISA-N +draft_79318_00088 naphthalene C10H8 1.06 931 C1=CC=C2C=CC=CC2=C1 InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H UFWIBTONFRDIAS-UHFFFAOYSA-N +draft_79318_00089 nicotine C10H14N2 3.83 89594 CN1CCC[C@H]1C2=CN=CC=C2 CN1CCCC1C2=CN=CC=C2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 SNICXCGAKADSCV-JTQLQIEISA-N +draft_79318_00090 nicotine N'-oxide C10H14N2O 2.73 68107 C[N+]1(CCC[C@H]1C2=CN=CC=C2)[O-] C[N+]1(CCCC1C2=CN=CC=C2)[O-] InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-,12?/m0/s1 RWFBQHICRCUQJJ-NUHJPDEHSA-N +draft_79318_00091 2-nonylphenol C15H24O 0.49 67296 CCCCCCCCCC1=CC=CC=C1O InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16/h9-10,12-13,16H,2-8,11H2,1H3 SNQQPOLDUKLAAF-UHFFFAOYSA-N +draft_79318_00092 nonylphenol ethoxylate C17H28O2 0.47 7700 CCCCCCCCCC1=CC=C(C=C1)OCCO InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3 KUXGUCNZFCVULO-UHFFFAOYSA-N +draft_79318_00093 nornicotyrine C9H8N2 0.79 68125 C1=CC(=CN=C1)C2=CC=CN2 InChI=1S/C9H8N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1-7,11H CBTWKRLUNDZXIF-UHFFFAOYSA-N +draft_79318_00094 o-cymene C10H14 0.56 10703 CC1=CC=CC=C1C(C)C InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3 WWRCMNKATXZARA-UHFFFAOYSA-N +draft_79318_00095 octylphenol C14H22O 0.48 13700 CCCCCCCCC1=CC=CC=C1O InChI=1S/C14H22O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15/h8-9,11-12,15H,2-7,10H2,1H3 DUIOKRXOKLLURE-UHFFFAOYSA-N +draft_79318_00096 p-cymene C10H14 0.54 7463 CC1=CC=C(C=C1)C(C)C InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3 HFPZCAJZSCWRBC-UHFFFAOYSA-N +draft_79318_00097 1,2,4-trichloro-5-(2,4,5-trichlorophenyl)benzene C12H4Cl6 1.81 37034 C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H MVWHGTYKUMDIHL-UHFFFAOYSA-N +draft_79318_00098 1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene C12H3Cl7 2.44 37036 C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H WBHQEUPUMONIKF-UHFFFAOYSA-N +draft_79318_00099 permethrin C21H20Cl2O3 0.41 40326 CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3 RLLPVAHGXHCWKJ-UHFFFAOYSA-N +draft_79318_00100 propiconazole C15H17Cl2N3O2 0.44 43234 CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 STJLVHWMYQXCPB-UHFFFAOYSA-N +draft_79318_00101 propoxur C11H15NO3 0.42 4944 CC(C)OC1=CC=CC=C1OC(=O)NC InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) ISRUGXGCCGIOQO-UHFFFAOYSA-N +draft_79318_00102 pyrene C16H10 1.88 31423 C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2 InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H BBEAQIROQSPTKN-UHFFFAOYSA-N +draft_79318_00103 stachydrine C7H13NO2 4.53 115244 C[N+]1(CCC[C@H]1C(=O)[O-])C C[N+]1(CCCC1C(=O)[O-])C InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 CMUNUTVVOOHQPW-LURJTMIESA-N +draft_79318_00104 styrene C8H8 1.22 7501 C=CC1=CC=CC=C1 InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 PPBRXRYQALVLMV-UHFFFAOYSA-N +draft_79318_00105 tert-butylhydroquinone C10H14O2 0.36 16043 CC(C)(C)C1=C(C=CC(=C1)O)O InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3 BGNXCDMCOKJUMV-UHFFFAOYSA-N +draft_79318_00106 tris(2-chloroethyl) phosphate C6H12Cl3O4P 0.49 8295 C(CCl)OP(=O)(OCCCl)OCCCl InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 HQUQLFOMPYWACS-UHFFFAOYSA-N +draft_79318_00107 tris(1-chloro-2-propyl) phosphate C9H18Cl3O4P 0.49 26176 CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 KVMPUXDNESXNOH-UHFFFAOYSA-N +draft_79318_00108 triethyl phosphate C6H15O4P 0.4 6535 CCOP(=O)(OCC)OCC InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 DQWPFSLDHJDLRL-UHFFFAOYSA-N +draft_79318_00109 tetrabromobisphenol A C15H12Br4O2 0.5 6618 CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 VEORPZCZECFIRK-UHFFFAOYSA-N +draft_79318_00110 toluene C7H8 1.45 1140 CC1=CC=CC=C1 InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 YXFVVABEGXRONW-UHFFFAOYSA-N +draft_79318_00111 tripropyl phosphate C9H21O4P 0.38 10546 CCCOP(=O)(OCCC)OCCC InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 RXPQRKFMDQNODS-UHFFFAOYSA-N +draft_79318_00112 triclosan C12H7Cl3O2 0.7 5564 C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H XEFQLINVKFYRCS-UHFFFAOYSA-N +draft_79318_00113 trifloxystrobin C20H19F3N2O4 0.45 11664966 C/C(=N\OCC1=CC=CC=C1/C(=N\OC)/C(=O)OC)/C2=CC(=CC=C2)C(F)(F)F CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ ONCZDRURRATYFI-TVJDWZFNSA-N +draft_79318_00114 tripropan-2-yl phosphate C9H21O4P 0.53 68188 CC(C)OP(=O)(OC(C)C)OC(C)C InChI=1S/C9H21O4P/c1-7(2)11-14(10,12-8(3)4)13-9(5)6/h7-9H,1-6H3 OXFUXNFMHFCELM-UHFFFAOYSA-N +draft_79318_00115 2-piperidone C5H9NO 1.01 12665 C1CCNC(=O)C1 InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7) XUWHAWMETYGRKB-UHFFFAOYSA-N +draft_79318_00116 camphene C10H16 0.41 6616 CC1(C2CCC(C2)C1=C)C InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3 CRPUJAZIXJMDBK-UHFFFAOYSA-N +draft_79318_00117 limonene C10H16 0.46 22311 CC1=CCC(CC1)C(=C)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3 XMGQYMWWDOXHJM-UHFFFAOYSA-N +draft_79318_00118 perylene C20H12 1.13 9142 C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2 InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H CSHWQDPOILHKBI-UHFFFAOYSA-N +draft_79318_00119 triphenyl phosphate C18H15O4P 0.41 8289 C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H XZZNDPSIHUTMOC-UHFFFAOYSA-N +draft_79318_00120 triclocarban C13H9Cl3N2O 0.66 7547 C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) ICUTUKXCWQYESQ-UHFFFAOYSA-N +draft_79318_00121 _-pinene C10H16 0.39 6654 CC1=CCC2CC1C2(C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 GRWFGVWFFZKLTI-UHFFFAOYSA-N diff --git a/raw_data/draft_79318/draft_79318_rtdata.tsv.old b/raw_data/draft_79318/draft_79318_rtdata.tsv.old new file mode 100644 index 000000000..c0fa895f6 --- /dev/null +++ b/raw_data/draft_79318/draft_79318_rtdata.tsv.old @@ -0,0 +1,122 @@ +name formula rt comment id pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg +1-(2-butylphenyl)ethanone C12H16O 10.34 draft_79318_00001 3015233 CCCCC1=CC=CC=C1C(=O)C InChI=1S/C12H16O/c1-3-4-7-11-8-5-6-9-12(11)10(2)13/h5-6,8-9H,3-4,7H2,1-2H3 PLPLNIPMXUXDTF-UHFFFAOYSA-N +1-(oxan-2-yl)pyrazole C8H12N2O 10.48 draft_79318_00002 21866310 C1CCOC(C1)N2C=CC=N2 InChI=1S/C8H12N2O/c1-2-7-11-8(4-1)10-6-3-5-9-10/h3,5-6,8H,1-2,4,7H2 IMZWSOSYNFVECD-UHFFFAOYSA-N +1-butylpyrrolidine C8H17N 2.17 draft_79318_00003 69843 CCCCN1CCCC1 InChI=1S/C8H17N/c1-2-3-6-9-7-4-5-8-9/h2-8H2,1H3 JSHASCFKOSDFHY-UHFFFAOYSA-N +1-ethylpiperidin-3-one C7H13NO 3.16 draft_79318_00004 433439 CCN1CCCC(=O)C1 InChI=1S/C7H13NO/c1-2-8-5-3-4-7(9)6-8/h2-6H2,1H3 UDMMJJYIAHHNQA-UHFFFAOYSA-N +1-phenylpyrrolidine C10H13N 0.39 draft_79318_00005 77726 C1CCN(C1)C2=CC=CC=C2 InChI=1S/C10H13N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-3,6-7H,4-5,8-9H2 VDQQJMHXZCMNMU-UHFFFAOYSA-N +1-piperidinebutyronitrile C9H16N2 2.89 draft_79318_00006 78403 C1CCN(CC1)CCCC#N InChI=1S/C9H16N2/c10-6-2-5-9-11-7-3-1-4-8-11/h1-5,7-9H2 CVROVTGNNDIZNS-UHFFFAOYSA-N +1,4-dimethylnaphthalene C12H12 0.56 draft_79318_00007 11304 CC1=CC=C(C2=CC=CC=C12)C InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3 APQSQLNWAIULLK-UHFFFAOYSA-N +1,5-dimethylnaphthalene C12H12 0.58 draft_79318_00008 11306 CC1=C2C=CC=C(C2=CC=C1)C InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3 SDDBCEWUYXVGCQ-UHFFFAOYSA-N +1,8-diaminonaphthalene C10H10N2 0.44 draft_79318_00009 68067 C1=CC2=C(C(=C1)N)C(=CC=C2)N InChI=1S/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H2 YFOOEYJGMMJJLS-UHFFFAOYSA-N +2-amino-4'-methylbenzophenone C14H13NO 0.39 draft_79318_00010 118923 CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2N InChI=1S/C14H13NO/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15/h2-9H,15H2,1H3 RMMJUQSANCPTMV-UHFFFAOYSA-N +2-aminonaphthalene C10H9N 0.46 draft_79318_00011 7057 C1=CC=C2C=C(C=CC2=C1)N InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2 JBIJLHTVPXGSAM-UHFFFAOYSA-N +2-butene-1,4-diol diacetate C8H12O4 0.4 draft_79318_00012 638131 CC(=O)OCC=CCOC(=O)C InChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3/b4-3+ VZUAUHWZIKOMFC-ONEGZZNKSA-N +2-chlorobenzothiazole C7H4ClNS 1.7 draft_79318_00013 11987 C1=CC=C2C(=C1)N=C(S2)Cl InChI=1S/C7H4ClNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H BSQLQMLFTHJVKS-UHFFFAOYSA-N +2-heptan-3-yl-1,3-dioxolane C10H20O2 0.42 draft_79318_00014 107271 CCCCC(CC)C1OCCO1 InChI=1S/C10H20O2/c1-3-5-6-9(4-2)10-11-7-8-12-10/h9-10H,3-8H2,1-2H3 LQSZQAHPRJMRET-UHFFFAOYSA-N +2-hydroxy-4-methoxybenzophenone C14H12O3 0.4 draft_79318_00015 4632 COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 DXGLGDHPHMLXJC-UHFFFAOYSA-N +5,5-dimethyl-2-propan-2-yl-1,3-dioxane C9H18O2 0.37 draft_79318_00016 82103 CC(C)C1OCC(CO1)(C)C InChI=1S/C9H18O2/c1-7(2)8-10-5-9(3,4)6-11-8/h7-8H,5-6H2,1-4H3 AWSZUOKHFRWQFK-UHFFFAOYSA-N +2-methylfuran C5H6O 2.31 draft_79318_00017 10797 CC1=CC=CO1 InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3 VQKFNUFAXTZWDK-UHFFFAOYSA-N +2-phenoxy ethanol C8H10O2 0.56 draft_79318_00018 31236 C1=CC=C(C=C1)OCCO InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2 QCDWFXQBSFUVSP-UHFFFAOYSA-N +2-(2-hydroxypropan-2-yloxy)propan-2-ol C6H14O3 0.5 draft_79318_00019 19028580 CC(C)(O)OC(C)(C)O InChI=1S/C6H14O3/c1-5(2,7)9-6(3,4)8/h7-8H,1-4H3 PRHCBRXAHBBRKA-UHFFFAOYSA-N +2,3'-bipyridine C10H8N2 0.42 draft_79318_00020 11389 C1=CC=NC(=C1)C2=CN=CC=C2 InChI=1S/C10H8N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-8H VEKIYFGCEAJDDT-UHFFFAOYSA-N +2-(2,4-dichlorophenoxy)acetic acid C8H6Cl2O3 1.11 draft_79318_00021 1486 C1=CC(=C(C=C1Cl)Cl)OCC(=O)O InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) OVSKIKFHRZPJSS-UHFFFAOYSA-N +(4-methylphenyl) (2E,4E)-hexa-2,4-dienoate C13H14O2 0.39 draft_79318_00022 5368939 CC=CC=CC(=O)OC1=CC=C(C=C1)C InChI=1S/C13H14O2/c1-3-4-5-6-13(14)15-12-9-7-11(2)8-10-12/h3-10H,1-2H3/b4-3+,6-5+ PHJBAQCHWVWSDF-VNKDHWASSA-N +2,4,6-tribromophenol C6H3Br3O 2.96 draft_79318_00023 1483 C1=C(C=C(C(=C1Br)O)Br)Br InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H BSWWXRFVMJHFBN-UHFFFAOYSA-N +2,5-dimethylfuran C6H8O 1.59 draft_79318_00024 12266 CC1=CC=C(O1)C InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 GSNUFIFRDBKVIE-UHFFFAOYSA-N +2,6-diethylnaphthalene C14H16 0.47 draft_79318_00025 3017163 CCC1=CC2=C(C=C1)C=C(C=C2)CC InChI=1S/C14H16/c1-3-11-5-7-14-10-12(4-2)6-8-13(14)9-11/h5-10H,3-4H2,1-2H3 CJJFFBINNGWEBO-UHFFFAOYSA-N +2-methyl-1,3-dinitrobenzene C7H6N2O4 0.95 draft_79318_00026 11813 CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-] InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3 XTRDKALNCIHHNI-UHFFFAOYSA-N +3-(n,n-diisopropylamino)propane-1,2-diol C9H21NO2 4.75 draft_79318_00027 574994 CC(C)N(CC(CO)O)C(C)C InChI=1S/C9H21NO2/c1-7(2)10(8(3)4)5-9(12)6-11/h7-9,11-12H,5-6H2,1-4H3 OYYXNGVBOWXTPN-UHFFFAOYSA-N +3-methylcholanthrene C21H16 0.65 draft_79318_00028 1674 CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1 InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3 PPQNQXQZIWHJRB-UHFFFAOYSA-N +3,4-dimethylbenzaldehyde C9H10O 0.6 draft_79318_00029 22278 CC1=C(C=C(C=C1)C=O)C InChI=1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3 POQJHLBMLVTHAU-UHFFFAOYSA-N +2,5-dimethylbenzaldehyde C9H10O 0.54 draft_79318_00030 22015 CC1=CC(=C(C=C1)C)C=O InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3 SMUVABOERCFKRW-UHFFFAOYSA-N +3,5-lutidine C7H9N 1.4 draft_79318_00031 11565 CC1=CC(=CN=C1)C InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3 HWWYDZCSSYKIAD-UHFFFAOYSA-N +4-benzyloxybenzaldehyde C14H12O2 0.42 draft_79318_00032 78109 C1=CC=C(C=C1)COC2=CC=C(C=C2)C=O InChI=1S/C14H12O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-10H,11H2 ZVTWZSXLLMNMQC-UHFFFAOYSA-N +4-hydroxybenzophenone C13H10O2 0.42 draft_79318_00033 14347 C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)O InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H NPFYZDNDJHZQKY-UHFFFAOYSA-N +diphenyl (4-propan-2-ylphenyl) phosphate C21H21O4P 0.43 draft_79318_00034 91908 CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 InChI=1S/C21H21O4P/c1-17(2)18-13-15-21(16-14-18)25-26(22,23-19-9-5-3-6-10-19)24-20-11-7-4-8-12-20/h3-17H,1-2H3 JUHFQCKQQLMGAB-UHFFFAOYSA-N +4-methyl-1,5-heptadiene C8H14 0.53 draft_79318_00035 5365804 CC=CC(C)CC=C InChI=1S/C8H14/c1-4-6-8(3)7-5-2/h4-5,7-8H,1,6H2,2-3H3/b7-5+ ITKKJSFRRSLPHX-FNORWQNLSA-N +(4-methylphenyl)-phenylmethanone C14H12O 0.4 draft_79318_00036 8652 CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2 InChI=1S/C14H12O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10H,1H3 WXPWZZHELZEVPO-UHFFFAOYSA-N +4-oxo-4-(3-pyridyl)butanamide C23H26BrN3O3 0.64 draft_79318_00037 44448824 CC1CC(CN(C1)C(=O)C2=C(C=CC(=C2)Br)NC(=O)CCC(=O)C3=CN=CC=C3)C InChI=1S/C23H26BrN3O3/c1-15-10-16(2)14-27(13-15)23(30)19-11-18(24)5-6-20(19)26-22(29)8-7-21(28)17-4-3-9-25-12-17/h3-6,9,11-12,15-16H,7-8,10,13-14H2,1-2H3,(H,26,29)/t15-,16+ DOZVEMLZTNCJCJ-IYBDPMFKSA-N +2-(3-methylbutoxy)oxane C10H20O2 0.36 draft_79318_00038 12104407 CC(C)CCOC1CCCCO1 InChI=1S/C10H20O2/c1-9(2)6-8-12-10-5-3-4-7-11-10/h9-10H,3-8H2,1-2H3 DHDKLGMTNBVEIS-UHFFFAOYSA-N +7,12-dimethylbenz[a]anthracene C20H16 0.52 draft_79318_00039 6001 CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3 ARSRBNBHOADGJU-UHFFFAOYSA-N +atrazine C8H14ClN5 2.33 draft_79318_00040 2256 CCNC1=NC(=NC(=N1)Cl)NC(C)C InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) MXWJVTOOROXGIU-UHFFFAOYSA-N +avobenzone C20H22O3 0.41 draft_79318_00041 51040 CC(C)(C)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)OC InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3 XNEFYCZVKIDDMS-UHFFFAOYSA-N +_-ionone C13H20O 0.43 draft_79318_00042 638014 CC1=C(C(CCC1)(C)C)C=CC(=O)C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+ PSQYTAPXSHCGMF-BQYQJAHWSA-N +2,4-dibromo-1-(2,4-dibromophenoxy)benzene C12H6Br4O 3.3 draft_79318_00043 95170 C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br InChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H XYBSIYMGXVUVGY-UHFFFAOYSA-N +cyclohexyl 2-aminobenzoate C13H17NO2 0.39 draft_79318_00044 24510 C1CCC(CC1)OC(=O)C2=CC=CC=C2N InChI=1S/C13H17NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2 KFEZETDKFSMLMG-UHFFFAOYSA-N +5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid C14H12O6S 0.73 draft_79318_00045 19988 COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CXVGEDCSTKKODG-UHFFFAOYSA-N +bis(2-hydroxy-4-methoxyphenyl)methanone C15H14O5 0.4 draft_79318_00046 8570 COC1=CC(=C(C=C1)C(=O)C2=C(C=C(C=C2)OC)O)O InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 SODJJEXAWOSSON-UHFFFAOYSA-N +1,3-benzothiazole C7H5NS 1.42 draft_79318_00047 7222 C1=CC=C2C(=C1)N=CS2 InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H IOJUPLGTWVMSFF-UHFFFAOYSA-N +bis(2-ethylhexyl) benzene-1,2-dicarboxylate C24H38O4 0.6 draft_79318_00048 8343 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 BJQHLKABXJIVAM-UHFFFAOYSA-N +bisphenol S C12H10O4S 0.53 draft_79318_00049 6626 C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H VPWNQTHUCYMVMZ-UHFFFAOYSA-N +boscalid C18H12Cl2N2O 0.42 draft_79318_00050 213013 C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) WYEMLYFITZORAB-UHFFFAOYSA-N +2-biphenylol diphenyl phosphate C24H19O4P 0.44 draft_79318_00051 67234 C1=CC=C(C=C1)C2=CC=CC=C2OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4 InChI=1S/C24H19O4P/c25-29(26-21-14-6-2-7-15-21,27-22-16-8-3-9-17-22)28-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-19H QARIOUOTENZTDH-UHFFFAOYSA-N +butyl benzyl phthalate C19H20O4 0.41 draft_79318_00052 2347 CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2 InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 IRIAEXORFWYRCZ-UHFFFAOYSA-N +caffeine C8H10N4O2 0.38 draft_79318_00053 2519 CN1C=NC2=C1C(=O)N(C(=O)N2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N +captafol C10H9Cl4NO2S 0.44 draft_79318_00054 17038 C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2 JHRWWRDRBPCWTF-UHFFFAOYSA-N +carbendazim C9H9N3O2 0.78 draft_79318_00055 25429 COC(=O)NC1=NC2=CC=CC=C2N1 InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) TWFZGCMQGLPBSX-UHFFFAOYSA-N +carbofuran C12H15NO3 0.46 draft_79318_00056 2566 CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) DUEPRVBVGDRKAG-UHFFFAOYSA-N +celestolide C17H24O 0.4 draft_79318_00057 61585 CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3 IKTHMQYJOWTSJO-UHFFFAOYSA-N +chlordane C10H6Cl8 3.21 draft_79318_00058 11954021 C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2?,3?,4?,5?,8-,9+/m0/s1 BIWJNBZANLAXMG-YQELWRJZSA-N +choline C5H14NO+ 5.66 draft_79318_00059 305 C[N+](C)(C)CCO InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 OEYIOHPDSNJKLS-UHFFFAOYSA-N +chrysene C18H12 1.75 draft_79318_00060 9171 C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43 InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H WDECIBYCCFPHNR-UHFFFAOYSA-N +cinnamaldehyde C9H8O 0.53 draft_79318_00061 637511 C1=CC=C(C=C1)C=CC=O InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ KJPRLNWUNMBNBZ-QPJJXVBHSA-N +coumarin C9H6O2 0.68 draft_79318_00062 323 C1=CC=C2C(=C1)C=CC(=O)O2 InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +cypermethrin C22H19Cl2NO3 0.42 draft_79318_00063 2912 CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3 KAATUXNTWXVJKI-UHFFFAOYSA-N +bis(2-ethylhexyl) hexanedioate C22H42O4 0.64 draft_79318_00064 7641 CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 SAOKZLXYCUGLFA-UHFFFAOYSA-N +dicloran C6H4Cl2N2O2 1.96 draft_79318_00065 7430 C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-] InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 BIXZHMJUSMUDOQ-UHFFFAOYSA-N +dicyclohexyl phthalate C20H26O4 0.54 draft_79318_00066 6777 C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3 InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 VOWAEIGWURALJQ-UHFFFAOYSA-N +dieldrin C12H8Cl6O 0.83 draft_79318_00067 969491 C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11- DFBKLUNHFCTMDC-PICURKEMSA-N +dipentyl phthalate C18H26O4 0.46 draft_79318_00068 8561 CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3 IPKKHRVROFYTEK-UHFFFAOYSA-N +diphenylamine C12H11N 0.44 draft_79318_00069 11487 C1=CC=C(C=C1)NC2=CC=CC=C2 InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H DMBHHRLKUKUOEG-UHFFFAOYSA-N +diuron C9H10Cl2N2O 0.49 draft_79318_00070 3120 CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) XMTQQYYKAHVGBJ-UHFFFAOYSA-N +ethyl benzoate C9H10O2 0.39 draft_79318_00071 7165 CCOC(=O)C1=CC=CC=C1 InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 MTZQAGJQAFMTAQ-UHFFFAOYSA-N +ethylparaben C9H10O3 0.38 draft_79318_00072 8434 CCOC(=O)C1=CC=C(C=C1)O InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 NUVBSKCKDOMJSU-UHFFFAOYSA-N +etofenprox C25H28O3 0.47 draft_79318_00073 71245 CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3 InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3 YREQHYQNNWYQCJ-UHFFFAOYSA-N +fipronil C12H4Cl2F6N4OS 0.7 draft_79318_00074 3352 C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 ZOCSXAVNDGMNBV-UHFFFAOYSA-N +fluazinam C13H4Cl2F6N4O4 1.03 draft_79318_00075 91731 C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) UZCGKGPEKUCDTF-UHFFFAOYSA-N +fluoranthene C16H10 0.46 draft_79318_00076 9154 C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4 InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H GVEPBJHOBDJJJI-UHFFFAOYSA-N +guaiacol C7H8O2 0.7 draft_79318_00077 460 COC1=CC=CC=C1O InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 LHGVFZTZFXWLCP-UHFFFAOYSA-N +icaridin C12H23NO3 0.57 draft_79318_00078 125098 CCC(C)OC(=O)N1CCCCC1CCO InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 QLHULAHOXSSASE-UHFFFAOYSA-N +imidacloprid C9H10ClN5O2 1.04 draft_79318_00079 86287518 C1CN(C(=N[N+](=O)[O-])N1)CC2=CN=C(C=C2)Cl InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) YWTYJOPNNQFBPC-UHFFFAOYSA-N +indole C8H7N 1.11 draft_79318_00080 798 C1=CC=C2C(=C1)C=CN2 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H SIKJAQJRHWYJAI-UHFFFAOYSA-N +isoeugenol C10H12O2 0.38 draft_79318_00081 853433 CC=CC1=CC(=C(C=C1)O)OC InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+ BJIOGJUNALELMI-ONEGZZNKSA-N +metribuzin C8H14N4OS 0.37 draft_79318_00082 30479 CC(C)(C)C1=NN=C(N(C1=O)N)SC InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 FOXFZRUHNHCZPX-UHFFFAOYSA-N +myclobutanil C15H17ClN4 0.4 draft_79318_00083 6336 CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 HZJKXKUJVSEEFU-UHFFFAOYSA-N +n-(methylsulfonyl)-o-methylhydroxylamine C2H7NO3S 1.47 draft_79318_00084 542697 CONS(=O)(=O)C InChI=1S/C2H7NO3S/c1-6-3-7(2,4)5/h3H,1-2H3 CLXHPJUNPZCTCP-UHFFFAOYSA-N +n-isopropyl-2,3-dimethyl-2-(1-methylpropyl)valeramide C14H29NO 0.41 draft_79318_00085 3016608 CCC(C)C(C)(C(C)CC)C(=O)NC(C)C InChI=1S/C14H29NO/c1-8-11(5)14(7,12(6)9-2)13(16)15-10(3)4/h10-12H,8-9H2,1-7H3,(H,15,16) TUZDHGXGZZMZQV-UHFFFAOYSA-N +n-methyl-o-toluidine C8H11N 0.56 draft_79318_00086 69137 CC1=CC=CC=C1NC InChI=1S/C8H11N/c1-7-5-3-4-6-8(7)9-2/h3-6,9H,1-2H3 GUAWMXYQZKVRCW-UHFFFAOYSA-N +N'-nitrosoanatabine C10H11N3O 0.41 draft_79318_00087 51291 C1C=CCN(C1C2=CN=CC=C2)N=O InChI=1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h1-4,6,8,10H,5,7H2/t10-/m0/s1 ZJOFAFWTOKDIFH-JTQLQIEISA-N +naphthalene C10H8 1.06 draft_79318_00088 931 C1=CC=C2C=CC=CC2=C1 InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H UFWIBTONFRDIAS-UHFFFAOYSA-N +nicotine C10H14N2 3.83 draft_79318_00089 89594 CN1CCCC1C2=CN=CC=C2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 SNICXCGAKADSCV-JTQLQIEISA-N +nicotine N'-oxide C10H14N2O 2.73 draft_79318_00090 68107 C[N+]1(CCCC1C2=CN=CC=C2)[O-] InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-,12?/m0/s1 RWFBQHICRCUQJJ-NUHJPDEHSA-N +2-nonylphenol C15H24O 0.49 draft_79318_00091 67296 CCCCCCCCCC1=CC=CC=C1O InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16/h9-10,12-13,16H,2-8,11H2,1H3 SNQQPOLDUKLAAF-UHFFFAOYSA-N +nonylphenol ethoxylate C17H28O2 0.47 draft_79318_00092 7700 CCCCCCCCCC1=CC=C(C=C1)OCCO InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3 KUXGUCNZFCVULO-UHFFFAOYSA-N +nornicotyrine C9H8N2 0.79 draft_79318_00093 68125 C1=CC(=CN=C1)C2=CC=CN2 InChI=1S/C9H8N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1-7,11H CBTWKRLUNDZXIF-UHFFFAOYSA-N +o-cymene C10H14 0.56 draft_79318_00094 10703 CC1=CC=CC=C1C(C)C InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3 WWRCMNKATXZARA-UHFFFAOYSA-N +octylphenol C14H22O 0.48 draft_79318_00095 13700 CCCCCCCCC1=CC=CC=C1O InChI=1S/C14H22O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15/h8-9,11-12,15H,2-7,10H2,1H3 DUIOKRXOKLLURE-UHFFFAOYSA-N +p-cymene C10H14 0.54 draft_79318_00096 7463 CC1=CC=C(C=C1)C(C)C InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3 HFPZCAJZSCWRBC-UHFFFAOYSA-N +1,2,4-trichloro-5-(2,4,5-trichlorophenyl)benzene C12H4Cl6 1.81 draft_79318_00097 37034 C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H MVWHGTYKUMDIHL-UHFFFAOYSA-N + 1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene C12H3Cl7 2.44 draft_79318_00098 37036 C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H WBHQEUPUMONIKF-UHFFFAOYSA-N +permethrin C21H20Cl2O3 0.41 draft_79318_00099 40326 CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3 RLLPVAHGXHCWKJ-UHFFFAOYSA-N +propiconazole C15H17Cl2N3O2 0.44 draft_79318_00100 43234 CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 STJLVHWMYQXCPB-UHFFFAOYSA-N +propoxur C11H15NO3 0.42 draft_79318_00101 4944 CC(C)OC1=CC=CC=C1OC(=O)NC InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) ISRUGXGCCGIOQO-UHFFFAOYSA-N +pyrene C16H10 1.88 draft_79318_00102 31423 C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2 InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H BBEAQIROQSPTKN-UHFFFAOYSA-N +stachydrine C7H13NO2 4.53 draft_79318_00103 115244 C[N+]1(CCCC1C(=O)[O-])C InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 CMUNUTVVOOHQPW-LURJTMIESA-N +styrene C8H8 1.22 draft_79318_00104 7501 C=CC1=CC=CC=C1 InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 PPBRXRYQALVLMV-UHFFFAOYSA-N +tert-butylhydroquinone C10H14O2 0.36 draft_79318_00105 16043 CC(C)(C)C1=C(C=CC(=C1)O)O InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3 BGNXCDMCOKJUMV-UHFFFAOYSA-N +tris(2-chloroethyl) phosphate C6H12Cl3O4P 0.49 draft_79318_00106 8295 C(CCl)OP(=O)(OCCCl)OCCCl InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 HQUQLFOMPYWACS-UHFFFAOYSA-N +tris(1-chloro-2-propyl) phosphate C9H18Cl3O4P 0.49 draft_79318_00107 26176 CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 KVMPUXDNESXNOH-UHFFFAOYSA-N +triethyl phosphate C6H15O4P 0.4 draft_79318_00108 6535 CCOP(=O)(OCC)OCC InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 DQWPFSLDHJDLRL-UHFFFAOYSA-N +tetrabromobisphenol A C15H12Br4O2 0.5 draft_79318_00109 6618 CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 VEORPZCZECFIRK-UHFFFAOYSA-N +toluene C7H8 1.45 draft_79318_00110 1140 CC1=CC=CC=C1 InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 YXFVVABEGXRONW-UHFFFAOYSA-N +tripropyl phosphate C9H21O4P 0.38 draft_79318_00111 10546 CCCOP(=O)(OCCC)OCCC InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 RXPQRKFMDQNODS-UHFFFAOYSA-N +triclosan C12H7Cl3O2 0.7 draft_79318_00112 5564 C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H XEFQLINVKFYRCS-UHFFFAOYSA-N +trifloxystrobin C20H19F3N2O4 0.45 draft_79318_00113 11664966 CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ ONCZDRURRATYFI-TVJDWZFNSA-N 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InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H XZZNDPSIHUTMOC-UHFFFAOYSA-N +triclocarban C13H9Cl3N2O 0.66 draft_79318_00120 7547 C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) ICUTUKXCWQYESQ-UHFFFAOYSA-N +_-pinene C10H16 0.39 draft_79318_00121 6654 CC1=CCC2CC1C2(C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 GRWFGVWFFZKLTI-UHFFFAOYSA-N diff --git a/raw_data/studies.tsv b/raw_data/studies.tsv index e5ef90aeb..0b972eaad 100644 --- a/raw_data/studies.tsv +++ b/raw_data/studies.tsv @@ -434,3 +434,4 @@ id name url pmid source method.type comment missing information authors mail 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 0438 Ion Pairing C18 HSS T3 RP S. De Craemer, A. Schurmans, B. Ghesquière +draft_79318 WBs_test HILIC aa