1-(2-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,4-difluoro-3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-[2-(hydroxymethyl)-3-methylphenyl]-2-(2-methylquinolin-8-yl)ethanone;4-(4-methylphenyl)-1-(2-methylquinolin-8-yl)butan-2-one;1-(4-methylphenyl)-3-(2-methylquinolin-8-yl)propan-2-one;1-naphthalen-1-yl-2-quinolin-8-ylethanone

C139H121Cl2F2N7O8 — CID 157331137

IUPAC1-(2-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,4-difluoro-3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-[2-(hydroxymethyl)-3-methylphenyl]-2-(2-methylquinolin-8-yl)ethanone;4-(4-methylphenyl)-1-(2-methylquinolin-8-yl)butan-2-one;1-(4-methylphenyl)-3-(2-methylquinolin-8-yl)propan-2-one;1-naphthalen-1-yl-2-quinolin-8-ylethanone
SMILESCc1ccc(C(=O)Cc2cccc3ccc(C)nc23)c(Cl)c1.Cc1ccc(CC(=O)Cc2cccc3ccc(C)nc23)cc1.Cc1ccc(CCC(=O)Cc2cccc3ccc(C)nc23)cc1.Cc1ccc2cccc(CC(=O)c3ccc(C)c(Cl)c3)c2n1.Cc1ccc2cccc(CC(=O)c3ccc(F)c(C)c3F)c2n1.Cc1ccc2cccc(CC(=O)c3cccc(C)c3CO)c2n1.O=C(Cc1cccc2cccnc12)c1cccc2ccccc12
InChIInChI=1S/C21H15NO.C21H21NO.C20H19NO2.C20H19NO.2C19H16ClNO.C19H15F2NO/c23-20(19-12-4-7-15-6-1-2-11-18(15)19)14-17-9-3-8-16-10-5-13-22-21(16)17;1-15-6-9-17(10-7-15)11-13-20(23)14-19-5-3-4-18-12-8-16(2)22-21(18)19;1-13-5-3-8-17(18(13)12-22)19(23)11-16-7-4-6-15-10-9-14(2)21-20(15)16;1-14-6-9-16(10-7-14)12-19(22)13-18-5-3-4-17-11-8-15(2)21-20(17)18;1-12-6-9-16(17(20)10-12)18(22)11-15-5-3-4-14-8-7-13(2)21-19(14)15;1-12-6-8-15(10-17(12)20)18(22)11-16-5-3-4-14-9-7-13(2)21-19(14)16;1-11-6-7-13-4-3-5-14(19(13)22-11)10-17(23)15-8-9-16(20)12(2)18(15)21/h1-13H,14H2;3-10,12H,11,13-14H2,1-2H3;3-10,22H,11-12H2,1-2H3;3-11H,12-13H2,1-2H3;2*3-10H,11H2,1-2H3;3-9H,10H2,1-2H3
InChIKeyBFHKXORKCSMGGL-UHFFFAOYSA-N
MW2126.44 g/mol
LogP31.80
Rot. Bonds25

About 1-(2-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,4-difluoro-3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-[2-(hydroxymethyl)-3-methylphenyl]-2-(2-methylquinolin-8-yl)ethanone;4-(4-methylphenyl)-1-(2-methylquinolin-8-yl)butan-2-one;1-(4-methylphenyl)-3-(2-methylquinolin-8-yl)propan-2-one;1-naphthalen-1-yl-2-quinolin-8-ylethanone

1-(2-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,4-difluoro-3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-[2-(hydroxymethyl)-3-methylphenyl]-2-(2-methylquinolin-8-yl)ethanone;4-(4-methylphenyl)-1-(2-methylquinolin-8-yl)butan-2-one;1-(4-methylphenyl)-3-(2-methylquinolin-8-yl)propan-2-one;1-naphthalen-1-yl-2-quinolin-8-ylethanone (PubChem CID 157331137) has the molecular formula C139H121Cl2F2N7O8 and a molecular weight of 2126.44 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,4-difluoro-3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-[2-(hydroxymethyl)-3-methylphenyl]-2-(2-methylquinolin-8-yl)ethanone;4-(4-methylphenyl)-1-(2-methylquinolin-8-yl)butan-2-one;1-(4-methylphenyl)-3-(2-methylquinolin-8-yl)propan-2-one;1-naphthalen-1-yl-2-quinolin-8-ylethanone.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,4-difluoro-3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-[2-(hydroxymethyl)-3-methylphenyl]-2-(2-methylquinolin-8-yl)ethanone;4-(4-methylphenyl)-1-(2-methylquinolin-8-yl)butan-2-one;1-(4-methylphenyl)-3-(2-methylquinolin-8-yl)propan-2-one;1-naphthalen-1-yl-2-quinolin-8-ylethanone
PubChem CID157331137
Molecular FormulaC139H121Cl2F2N7O8
Molecular Weight2126.44 g/mol
Exact Mass2123.86
IUPAC Name1-(2-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,4-difluoro-3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-[2-(hydroxymethyl)-3-methylphenyl]-2-(2-methylquinolin-8-yl)ethanone;4-(4-methylphenyl)-1-(2-methylquinolin-8-yl)butan-2-one;1-(4-methylphenyl)-3-(2-methylquinolin-8-yl)propan-2-one;1-naphthalen-1-yl-2-quinolin-8-ylethanone
SMILESCc1ccc(C(=O)Cc2cccc3ccc(C)nc23)c(Cl)c1.Cc1ccc(CC(=O)Cc2cccc3ccc(C)nc23)cc1.Cc1ccc(CCC(=O)Cc2cccc3ccc(C)nc23)cc1.Cc1ccc2cccc(CC(=O)c3ccc(C)c(Cl)c3)c2n1.Cc1ccc2cccc(CC(=O)c3ccc(F)c(C)c3F)c2n1.Cc1ccc2cccc(CC(=O)c3cccc(C)c3CO)c2n1.O=C(Cc1cccc2cccnc12)c1cccc2ccccc12
InChIInChI=1S/C21H15NO.C21H21NO.C20H19NO2.C20H19NO.2C19H16ClNO.C19H15F2NO/c23-20(19-12-4-7-15-6-1-2-11-18(15)19)14-17-9-3-8-16-10-5-13-22-21(16)17;1-15-6-9-17(10-7-15)11-13-20(23)14-19-5-3-4-18-12-8-16(2)22-21(18)19;1-13-5-3-8-17(18(13)12-22)19(23)11-16-7-4-6-15-10-9-14(2)21-20(15)16;1-14-6-9-16(10-7-14)12-19(22)13-18-5-3-4-17-11-8-15(2)21-20(17)18;1-12-6-9-16(17(20)10-12)18(22)11-15-5-3-4-14-8-7-13(2)21-19(14)15;1-12-6-8-15(10-17(12)20)18(22)11-16-5-3-4-14-9-7-13(2)21-19(14)16;1-11-6-7-13-4-3-5-14(19(13)22-11)10-17(23)15-8-9-16(20)12(2)18(15)21/h1-13H,14H2;3-10,12H,11,13-14H2,1-2H3;3-10,22H,11-12H2,1-2H3;3-11H,12-13H2,1-2H3;2*3-10H,11H2,1-2H3;3-9H,10H2,1-2H3
InChIKeyBFHKXORKCSMGGL-UHFFFAOYSA-N
XLogP31.80
TPSA229.95 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002126.44
LogP ≤ 531.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 1-(2-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,4-difluoro-3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-[2-(hydroxymethyl)-3-methylphenyl]-2-(2-methylquinolin-8-yl)ethanone;4-(4-methylphenyl)-1-(2-methylquinolin-8-yl)butan-2-one;1-(4-methylphenyl)-3-(2-methylquinolin-8-yl)propan-2-one;1-naphthalen-1-yl-2-quinolin-8-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

(6,7-Dimethylisoquinolin-1-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanol;(6,7-dimethylisoquinolin-1-yl)-naphthalen-1-ylmethanol;(6,7-dimethylisoquinolin-1-yl)-naphthalen-2-ylmethanol;(6,7-dimethylisoquinolin-1-yl)-naphthalen-1-ylmethanone;(6,7-dimethylisoquinolin-1-yl)-naphthalen-2-ylmethanone;6,7-dimethyl-1-(naphthalen-2-ylmethyl)isoquinoline
CID 158356032
1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;4-tert-butyl-1-fluoro-2-methylbenzene;bis(1-tert-butyl-2-methylbenzene);bis(1-tert-butyl-3-methylbenzene);(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene
CID 159392950
2-[(6-Chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylic acid;methyl 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylate
CID 157066691
6-(2-chloro-4-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;6-(2-fluoro-4-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;6-(5-fluoro-3-pyridinyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one;5-methyl-6-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-naphthalen-1-one;5-methyl-6-quinolin-3-yl-3,4-dihydro-2H-naphthalen-1-one
CID 157268914
4-Chloroquinoline-7-carboxylic acid;ethyl 2-chloro-4-(4-fluorophenyl)quinoline-7-carboxylate;ethyl 4-chloroquinoline-7-carboxylate;ethyl 4-(4-fluorophenyl)-1-oxidoquinolin-1-ium-7-carboxylate;ethyl 4-(4-fluorophenyl)quinoline-7-carboxylate
CID 157669117
1-(2-Chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,4-difluoro-3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,6-difluorophenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2-fluoro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-[2-(hydroxymethyl)-3-methylphenyl]-2-(2-methylquinolin-8-yl)ethanone;1-naphthalen-1-yl-2-quinolin-8-ylethanone
CID 157680425
4-(2-Chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinoline-2-carboxylic acid;1-[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]ethanone;1-[4-(2-chlorophenyl)-5,7-dimethyl-6-pyridin-4-ylquinolin-2-yl]-3-methylbutan-1-one
CID 157740471
6-Chloro-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylic acid;6-fluoro-2-[4-(2-fluoro-4-methylphenyl)phenyl]quinoline-4-carboxylic acid;6-fluoro-2-[4-(3-fluoro-5-methylphenyl)phenyl]quinoline-4-carboxylic acid;6-fluoro-3-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylic acid;2-[4-(2-fluoro-4-methylphenyl)phenyl]-6-methylquinoline-4-carboxylic acid;6-fluoro-2-[4-(3-methylphenyl)phenyl]quinoline-4-carboxylic acid
CID 158863422
1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);tris(1-tert-butyl-2-methylbenzene);tetrakis(1-tert-butyl-3-methylbenzene);(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine
CID 159046546
(2-Amino-6-chlorophenyl)methanol;5-chloro-3-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]isoquinoline;1-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)phenyl]ethanone
CID 159066230
2-[(6-Chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylate
CID 159798895
Bis(6-chloro-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylic acid);6-fluoro-3-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylic acid;8-fluoro-3-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylic acid;6-fluoro-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylic acid;8-fluoro-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylic acid
CID 160399854

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,4-difluoro-3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-[2-(hydroxymethyl)-3-methylphenyl]-2-(2-methylquinolin-8-yl)ethanone;4-(4-methylphenyl)-1-(2-methylquinolin-8-yl)butan-2-one;1-(4-methylphenyl)-3-(2-methylquinolin-8-yl)propan-2-one;1-naphthalen-1-yl-2-quinolin-8-ylethanone?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,4-difluoro-3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-[2-(hydroxymethyl)-3-methylphenyl]-2-(2-methylquinolin-8-yl)ethanone;4-(4-methylphenyl)-1-(2-methylquinolin-8-yl)butan-2-one;1-(4-methylphenyl)-3-(2-methylquinolin-8-yl)propan-2-one;1-naphthalen-1-yl-2-quinolin-8-ylethanone (CID 157331137) is 1-(2-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,4-difluoro-3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-[2-(hydroxymethyl)-3-methylphenyl]-2-(2-methylquinolin-8-yl)ethanone;4-(4-methylphenyl)-1-(2-methylquinolin-8-yl)butan-2-one;1-(4-methylphenyl)-3-(2-methylquinolin-8-yl)propan-2-one;1-naphthalen-1-yl-2-quinolin-8-ylethanone.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,4-difluoro-3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-[2-(hydroxymethyl)-3-methylphenyl]-2-(2-methylquinolin-8-yl)ethanone;4-(4-methylphenyl)-1-(2-methylquinolin-8-yl)butan-2-one;1-(4-methylphenyl)-3-(2-methylquinolin-8-yl)propan-2-one;1-naphthalen-1-yl-2-quinolin-8-ylethanone?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,4-difluoro-3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-[2-(hydroxymethyl)-3-methylphenyl]-2-(2-methylquinolin-8-yl)ethanone;4-(4-methylphenyl)-1-(2-methylquinolin-8-yl)butan-2-one;1-(4-methylphenyl)-3-(2-methylquinolin-8-yl)propan-2-one;1-naphthalen-1-yl-2-quinolin-8-ylethanone is Cc1ccc(C(=O)Cc2cccc3ccc(C)nc23)c(Cl)c1.Cc1ccc(CC(=O)Cc2cccc3ccc(C)nc23)cc1.Cc1ccc(CCC(=O)Cc2cccc3ccc(C)nc23)cc1.Cc1ccc2cccc(CC(=O)c3ccc(C)c(Cl)c3)c2n1.Cc1ccc2cccc(CC(=O)c3ccc(F)c(C)c3F)c2n1.Cc1ccc2cccc(CC(=O)c3cccc(C)c3CO)c2n1.O=C(Cc1cccc2cccnc12)c1cccc2ccccc12.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,4-difluoro-3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-[2-(hydroxymethyl)-3-methylphenyl]-2-(2-methylquinolin-8-yl)ethanone;4-(4-methylphenyl)-1-(2-methylquinolin-8-yl)butan-2-one;1-(4-methylphenyl)-3-(2-methylquinolin-8-yl)propan-2-one;1-naphthalen-1-yl-2-quinolin-8-ylethanone?
The InChIKey is BFHKXORKCSMGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO.C21H21NO.C20H19NO2.C20H19NO.2C19H16ClNO.C19H15F2NO/c23-20(19-12-4-7-15-6-1-2-11-18(15)19)14-17-9-3-8-16-10-5-13-22-21(16)17;1-15-6-9-17(10-7-15)11-13-20(23)14-19-5-3-4-18-12-8-16(2)22-21(18)19;1-13-5-3-8-17(18(13)12-22)19(23)11-16-7-4-6-15-10-9-14(2)21-20(15)16;1-14-6-9-16(10-7-14)12-19(22)13-18-5-3-4-17-11-8-15(2)21-20(17)18;1-12-6-9-16(17(20)10-12)18(22)11-15-5-3-4-14-8-7-13(2)21-19(14)15;1-12-6-8-15(10-17(12)20)18(22)11-16-5-3-4-14-9-7-13(2)21-19(14)16;1-11-6-7-13-4-3-5-14(19(13)22-11)10-17(23)15-8-9-16(20)12(2)18(15)21/h1-13H,14H2;3-10,12H,11,13-14H2,1-2H3;3-10,22H,11-12H2,1-2H3;3-11H,12-13H2,1-2H3;2*3-10H,11H2,1-2H3;3-9H,10H2,1-2H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,4-difluoro-3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-[2-(hydroxymethyl)-3-methylphenyl]-2-(2-methylquinolin-8-yl)ethanone;4-(4-methylphenyl)-1-(2-methylquinolin-8-yl)butan-2-one;1-(4-methylphenyl)-3-(2-methylquinolin-8-yl)propan-2-one;1-naphthalen-1-yl-2-quinolin-8-ylethanone?
1-(2-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,4-difluoro-3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-[2-(hydroxymethyl)-3-methylphenyl]-2-(2-methylquinolin-8-yl)ethanone;4-(4-methylphenyl)-1-(2-methylquinolin-8-yl)butan-2-one;1-(4-methylphenyl)-3-(2-methylquinolin-8-yl)propan-2-one;1-naphthalen-1-yl-2-quinolin-8-ylethanone has a molecular weight of 2126.44 g/mol, XLogP of 31.80, 25 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(3-chloro-4-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-(2,4-difluoro-3-methylphenyl)-2-(2-methylquinolin-8-yl)ethanone;1-[2-(hydroxymethyl)-3-methylphenyl]-2-(2-methylquinolin-8-yl)ethanone;4-(4-methylphenyl)-1-(2-methylquinolin-8-yl)butan-2-one;1-(4-methylphenyl)-3-(2-methylquinolin-8-yl)propan-2-one;1-naphthalen-1-yl-2-quinolin-8-ylethanone is sourced from PubChem (CID 157331137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).