From 0e9c086dcbc8a2198afc712adf0e91247ea63523 Mon Sep 17 00:00:00 2001 From: Noelia Date: Tue, 24 Mar 2026 08:32:39 +0000 Subject: [PATCH] added dataset WBs --- raw_data/draft_77263/draft_77263_gradient.tsv | 6 + raw_data/draft_77263/draft_77263_info.tsv | 2 + .../draft_77263/draft_77263_metadata.yaml | 30 +++++ raw_data/draft_77263/draft_77263_rtdata.tsv | 122 ++++++++++++++++++ 4 files changed, 160 insertions(+) create mode 100644 raw_data/draft_77263/draft_77263_gradient.tsv create mode 100644 raw_data/draft_77263/draft_77263_info.tsv create mode 100644 raw_data/draft_77263/draft_77263_metadata.yaml create mode 100644 raw_data/draft_77263/draft_77263_rtdata.tsv diff --git a/raw_data/draft_77263/draft_77263_gradient.tsv b/raw_data/draft_77263/draft_77263_gradient.tsv new file mode 100644 index 000000000..1f4291b21 --- /dev/null +++ b/raw_data/draft_77263/draft_77263_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_77263/draft_77263_info.tsv b/raw_data/draft_77263/draft_77263_info.tsv new file mode 100644 index 000000000..c99647606 --- /dev/null +++ b/raw_data/draft_77263/draft_77263_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information method.type +draft_77263 Noelia WBs HILIC diff --git a/raw_data/draft_77263/draft_77263_metadata.yaml b/raw_data/draft_77263/draft_77263_metadata.yaml new file mode 100644 index 000000000..9a0697ef5 --- /dev/null +++ b/raw_data/draft_77263/draft_77263_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: + acn: + value: 100 + unit: '%' + h2o: + value: 0 + unit: '%' + nh4ac: + value: 50 + unit: mM + B: + acn: + value: 0 + unit: '%' + h2o: + value: 100 + unit: '%' + nh4ac: + value: 0 + unit: mM +id: draft_77263 diff --git a/raw_data/draft_77263/draft_77263_rtdata.tsv b/raw_data/draft_77263/draft_77263_rtdata.tsv new file mode 100644 index 000000000..58376a81b --- /dev/null +++ b/raw_data/draft_77263/draft_77263_rtdata.tsv @@ -0,0 +1,122 @@ +name CAS formula SMILES InChI InChIKey rt id PubChem.ID +1-(2-butylphenyl)ethanone 25496-16-6 C12H16O 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 10.34 draft_77263_00001 3015233 +1-(oxan-2-yl)pyrazole 807-897-5 C8H12N2O 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 10.48 draft_77263_00002 21866310 +1-butylpyrrolidine 2799-21-5 C8H17N CCCCN1CCCC1 InChI=1S/C8H17N/c1-2-3-6-9-7-4-5-8-9/h2-8H2,1H3 JSHASCFKOSDFHY-UHFFFAOYSA-N 1.73 draft_77263_00003 69843 +1-ethylpiperidin-3-one 41361-28-8 C7H13NO CCN1CCCC(=O)C1 InChI=1S/C7H13NO/c1-2-8-5-3-4-7(9)6-8/h2-6H2,1H3 UDMMJJYIAHHNQA-UHFFFAOYSA-N 1.4 draft_77263_00004 433439 +1-phenylpyrrolidine 1006-64-0 C10H13N 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 1.4 draft_77263_00005 77726 +1-piperidinebutyronitrile 4672-18-8 C9H16N2 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 draft_77263_00006 78403 +1,4-dimethylnaphthalene 571-58-4 C12H12 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 1.4 draft_77263_00007 11304 +1,5-dimethylnaphthalene 571-61-9 C12H12 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 1.4 draft_77263_00008 11306 +1,8-diaminonaphthalene 479-27-6 C10H10N2 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 1.4 draft_77263_00009 68067 +2-amino-4'-methylbenzophenone 36192-63-9 C14H13NO 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 1.4 draft_77263_00010 118923 +2-aminonaphthalene 91-59-8 C10H9N 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 1.4 draft_77263_00011 7057 +2-butene-1,4-diol diacetate 18621-75-5 C8H12O4 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 1.4 draft_77263_00012 638131 +2-chlorobenzothiazole 615-20-3 C7H4ClNS 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 1.4 draft_77263_00013 11987 +2-heptan-3-yl-1,3-dioxolane 4359-47-1 C10H20O2 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 1.4 draft_77263_00014 107271 +2-hydroxy-4-methoxybenzophenone 131-57-7 C14H12O3 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 1.4 draft_77263_00015 4632 +5,5-dimethyl-2-propan-2-yl-1,3-dioxane 7651-50-5 C9H18O2 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 1.4 draft_77263_00016 82103 +2-methylfuran 27137-41-3 C5H6O CC1=CC=CO1 InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3 VQKFNUFAXTZWDK-UHFFFAOYSA-N 1.4 draft_77263_00017 10797 +2-phenoxy ethanol 122-99-6 C8H10O2 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 1.4 draft_77263_00018 31236 +2-(2-hydroxypropan-2-yloxy)propan-2-ol 72986-46-0 C6H14O3 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 1.4 draft_77263_00019 19028580 +2,3'-bipyridine 581-50-0 C10H8N2 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 1.4 draft_77263_00020 11389 +2-(2,4-dichlorophenoxy)acetic acid 94-75-7 C8H6Cl2O3 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 1.4 draft_77263_00021 1486 +(4-methylphenyl) (2E,4E)-hexa-2,4-dienoate _ C13H14O2 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 1.4 draft_77263_00022 5368939 +2,4,6-tribromophenol 118-79-6 C6H3Br3O 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 1.4 draft_77263_00023 1483 +2,5-dimethylfuran 625-86-5 C6H8O CC1=CC=C(O1)C InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 GSNUFIFRDBKVIE-UHFFFAOYSA-N 1.4 draft_77263_00024 12266 +2,6-diethylnaphthalene 59919-41-4 C14H16 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 1.4 draft_77263_00025 3017163 +2-methyl-1,3-dinitrobenzene 606-20-2 C7H6N2O4 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 1.4 draft_77263_00026 11813 +3-(n,n-diisopropylamino)propane-1,2-diol 85721-30-8 C9H21NO2 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 1.4 draft_77263_00027 574994 +3-methylcholanthrene 56-49-5 C21H16 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 1.4 draft_77263_00028 1674 +3,4-dimethylbenzaldehyde 5973-71-7 C9H10O 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 1.4 draft_77263_00029 22278 +2,5-dimethylbenzaldehyde 5779-94-2 C9H10O 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 1.4 draft_77263_00030 22015 +3,5-lutidine 591-22-0 C7H9N CC1=CC(=CN=C1)C InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3 HWWYDZCSSYKIAD-UHFFFAOYSA-N 1.4 draft_77263_00031 11565 +4-benzyloxybenzaldehyde 4397-53-9 C14H12O2 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 1.4 draft_77263_00032 78109 +4-hydroxybenzophenone 1137-42-4 C13H10O2 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 1.4 draft_77263_00033 14347 +diphenyl (4-propan-2-ylphenyl) phosphate 55864-04-5 C21H21O4P 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 1.4 draft_77263_00034 91908 +4-methyl-1,5-heptadiene 998-94-7 C8H14 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 1.4 draft_77263_00035 5365804 +(4-methylphenyl)-phenylmethanone 134-84-9 C14H12O 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 1.4 draft_77263_00036 8652 +4-oxo-4-(3-pyridyl)butanamide _ C23H26BrN3O3 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 1.4 draft_77263_00037 44448824 +2-(3-methylbutoxy)oxane 60564-80-9 C10H20O2 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 1.4 draft_77263_00038 12104407 +7,12-dimethylbenz[a]anthracene 57-97-6 C20H16 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 1.4 draft_77263_00039 6001 +atrazine 1912-24-9 C8H14ClN5 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 1.4 draft_77263_00040 2256 +avobenzone 70356-09-1 C20H22O3 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 1.4 draft_77263_00041 51040 +_-ionone 79-77-6 C13H20O 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 1.4 draft_77263_00042 638014 +2,4-dibromo-1-(2,4-dibromophenoxy)benzene 5436-43-1 C12H6Br4O 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 1.4 draft_77263_00043 95170 +cyclohexyl 2-aminobenzoate 7779-16-0 C13H17NO2 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 1.4 draft_77263_00044 24510 +5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid 4065-45-6 C14H12O6S 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 1.4 draft_77263_00045 19988 +bis(2-hydroxy-4-methoxyphenyl)methanone 131-54-4 C15H14O5 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 1.4 draft_77263_00046 8570 +1,3-benzothiazole 95-16-9 C7H5NS 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 1.4 draft_77263_00047 7222 +bis(2-ethylhexyl) benzene-1,2-dicarboxylate 117-81-7 C24H38O4 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 1.4 draft_77263_00048 8343 +bisphenol S 29465 C12H10O4S 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 1.4 draft_77263_00049 6626 +boscalid 188425-85-6 C18H12Cl2N2O 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 1.4 draft_77263_00050 213013 +2-biphenylol diphenyl phosphate 132-29-6 C24H19O4P 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 1.4 draft_77263_00051 67234 +butyl benzyl phthalate 85-68-7 C19H20O4 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 1.4 draft_77263_00052 2347 +caffeine 21399 C8H10N4O2 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 1.4 draft_77263_00053 2519 +captafol 2425.06-1 C10H9Cl4NO2S 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 1.4 draft_77263_00054 17038 +carbendazim 10605-21-7 C9H9N3O2 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 1.4 draft_77263_00055 25429 +carbofuran 1563-66-2 C12H15NO3 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 1.4 draft_77263_00056 2566 +celestolide 13171-00-1 C17H24O 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 1.4 draft_77263_00057 61585 +chlordane 12789-03-6 C10H6Cl8 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 1.4 draft_77263_00058 11954021 +choline 123-41-1 C5H14NO+ 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 1.4 draft_77263_00059 305 +chrysene 218-01-9 C18H12 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 1.4 draft_77263_00060 9171 +cinnamaldehyde 104-55-2 C9H8O 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 1.4 draft_77263_00061 637511 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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 1.4 draft_77263_00066 6777 +dieldrin 60-57-1 C12H8Cl6O 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 1.4 draft_77263_00067 969491 +dipentyl phthalate 131-18-0 C18H26O4 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 1.4 draft_77263_00068 8561 +diphenylamine 122-39-4 C12H11N 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 1.4 draft_77263_00069 11487 +diuron 102962-29-8 C9H10Cl2N2O 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 1.4 draft_77263_00070 3120 +ethyl benzoate 93-89-0 C9H10O2 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 1.4 draft_77263_00071 7165 +ethylparaben 120-47-8 C9H10O3 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 1.4 draft_77263_00072 8434 +etofenprox 80844-07-1 C25H28O3 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 1.4 draft_77263_00073 71245 +fipronil 120068-37-3 C12H4Cl2F6N4OS 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 1.4 draft_77263_00074 3352 +fluazinam 79622-59-6 C13H4Cl2F6N4O4 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 1.4 draft_77263_00075 91731 +fluoranthene 206-44-0 C16H10 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 1.4 draft_77263_00076 9154 +guaiacol 26638-03-9 C7H8O2 COC1=CC=CC=C1O InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 LHGVFZTZFXWLCP-UHFFFAOYSA-N 1.4 draft_77263_00077 460 +icaridin 119515-38-7 C12H23NO3 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 1.4 draft_77263_00078 125098 +imidacloprid 138261-41-3 C9H10ClN5O2 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 1.4 draft_77263_00079 86287518 +indole 120-72-9 C8H7N 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 1.4 draft_77263_00080 798 +isoeugenol 1285016 C10H12O2 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 1.4 draft_77263_00081 853433 +metribuzin 21087-64-9 C8H14N4OS 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 1.4 draft_77263_00082 30479 +myclobutanil 88671-89-0 C15H17ClN4 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 1.4 draft_77263_00083 6336 +n-(methylsulfonyl)-o-methylhydroxylamine 80653-53-8 C2H7NO3S CONS(=O)(=O)C InChI=1S/C2H7NO3S/c1-6-3-7(2,4)5/h3H,1-2H3 CLXHPJUNPZCTCP-UHFFFAOYSA-N 1.4 draft_77263_00084 542697 +n-isopropyl-2,3-dimethyl-2-(1-methylpropyl)valeramide 51115-83-4 C14H29NO 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 1.4 draft_77263_00085 3016608 +n-methyl-o-toluidine 611-21-2 C8H11N 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 1.4 draft_77263_00086 69137 +N'-nitrosoanatabine 71267-22-6 C10H11N3O 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 1.4 draft_77263_00087 51291 +naphthalene 1146-65-2 C10H8 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 1.4 draft_77263_00088 931 +nicotine 16760-37-5 C10H14N2 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 1.4 draft_77263_00089 89594 +nicotine N'-oxide 491-26-9 C10H14N2O 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 1.4 draft_77263_00090 68107 +2-nonylphenol 25154-52-3 C15H24O 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 12.9 draft_77263_00091 67296 +nonylphenol ethoxylate 104-35-8 C17H28O2 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 13.2 draft_77263_00092 7700 +nornicotyrine 494-98-4 C9H8N2 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 1.4 draft_77263_00093 68125 +o-cymene 25155-15-1 C10H14 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 1.4 draft_77263_00094 10703 +octylphenol 67554-50-1 C14H22O 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 1.4 draft_77263_00095 13700 +p-cymene 25155-15-1 C10H14 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 1.4 draft_77263_00096 7463 +1,2,4-trichloro-5-(2,4,5-trichlorophenyl)benzene 35065-27-1 C12H4Cl6 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 1.4 draft_77263_00097 37034 + 1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene 35065-29-3 C12H3Cl7 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 1.4 draft_77263_00098 37036 +permethrin 52645-53-1 C21H20Cl2O3 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 1.4 draft_77263_00099 40326 +propiconazole 60207-90-1 C15H17Cl2N3O2 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 1.4 draft_77263_00100 43234 +propoxur 114-26-1 C11H15NO3 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 1.4 draft_77263_00101 4944 +pyrene 129-00-0 C16H10 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 1.4 draft_77263_00102 31423 +stachydrine 471-87-4 C7H13NO2 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 1.4 draft_77263_00103 115244 +styrene 100-42-5 C8H8 C=CC1=CC=CC=C1 InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 PPBRXRYQALVLMV-UHFFFAOYSA-N 1.4 draft_77263_00104 7501 +tert-butylhydroquinone 1948-33-0 C10H14O2 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 1.4 draft_77263_00105 16043 +tris(2-chloroethyl) phosphate 115-96-8 C6H12Cl3O4P 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 1.4 draft_77263_00106 8295 +tris(1-chloro-2-propyl) phosphate 13674-84-5 C9H18Cl3O4P 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 1.4 draft_77263_00107 26176 +triethyl phosphate 78-40-0 C6H15O4P 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 1.4 draft_77263_00108 6535 +tetrabromobisphenol A 79-94-7 C15H12Br4O2 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 1.4 draft_77263_00109 6618 +toluene 108-88-3 C7H8 CC1=CC=CC=C1 InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 YXFVVABEGXRONW-UHFFFAOYSA-N 1.4 draft_77263_00110 1140 +tripropyl phosphate 513-08-6 C9H21O4P 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 1.4 draft_77263_00111 10546 +triclosan 105093-20-7 C12H7Cl3O2 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 1.4 draft_77263_00112 5564 +trifloxystrobin 141517-21-7 C20H19F3N2O4 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-TVJDWZFNSA-N 1.4 draft_77263_00113 11664966 +tripropan-2-yl phosphate 513-02-0 C9H21O4P 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 1.4 draft_77263_00114 68188 +2-piperidone 675-20-7 C5H9NO C1CCNC(=O)C1 InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7) XUWHAWMETYGRKB-UHFFFAOYSA-N 1.4 draft_77263_00115 12665 +camphene 79-92-5 C10H16 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 1.4 draft_77263_00116 6616 +limonene 138-86-3 C10H16 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 1.4 draft_77263_00117 22311 +perylene 1520-96-3 C20H12 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 1.4 draft_77263_00118 9142 +triphenyl phosphate 115-86-6 C18H15O4P 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 1.4 draft_77263_00119 8289 +triclocarban 101-20-2 C13H9Cl3N2O 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 1.4 draft_77263_00120 7547 +_-pinene 80-56-8 C10H16 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 1.4 draft_77263_00121 6654