potassium;3-acetyl-1-[(2-phenylphenyl)methyl]-1,5-naphthyridin-4-one;deuteriomethane;2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;fluoromethane;3-fluoropyridine-2-carboxylic acid;1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-oxobutanoate;oxolane;4-oxo-1-[(2-phenylphenyl)methyl]-1,5-naphthyridine-3-carboxylic acid;(2-phenylphenyl)methanamine

C94H89F4KN8O15 — CID 157226481

IUPACpotassium;3-acetyl-1-[(2-phenylphenyl)methyl]-1,5-naphthyridin-4-one;deuteriomethane;2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;fluoromethane;3-fluoropyridine-2-carboxylic acid;1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-oxobutanoate;oxolane;4-oxo-1-[(2-phenylphenyl)methyl]-1,5-naphthyridine-3-carboxylic acid;(2-phenylphenyl)methanamine
SMILESC1CCOC1.CC(=O)CC(=O)[O-].CC(=O)CC(=O)c1ncccc1F.CC(=O)c1cn(Cc2ccccc2-c2ccccc2)c2cccnc2c1=O.CC=C(C(C)=O)C(=O)c1ncccc1F.CF.NCc1ccccc1-c1ccccc1.O=C(O)c1cn(Cc2ccccc2-c2ccccc2)c2cccnc2c1=O.O=C(O)c1ncccc1F.[2H]C.[K+]
InChIInChI=1S/C23H18N2O2.C22H16N2O3.C13H13N.C11H10FNO2.C9H8FNO2.C6H4FNO2.C4H6O3.C4H8O.CH3F.CH4.K/c1-16(26)20-15-25(21-12-7-13-24-22(21)23(20)27)14-18-10-5-6-11-19(18)17-8-3-2-4-9-17;25-21-18(22(26)27)14-24(19-11-6-12-23-20(19)21)13-16-9-4-5-10-17(16)15-7-2-1-3-8-15;14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11;1-3-8(7(2)14)11(15)10-9(12)5-4-6-13-10;1-6(12)5-8(13)9-7(10)3-2-4-11-9;7-4-2-1-3-8-5(4)6(9)10;1-3(5)2-4(6)7;1-2-4-5-3-1;1-2;;/h2-13,15H,14H2,1H3;1-12,14H,13H2,(H,26,27);1-9H,10,14H2;3-6H,1-2H3;2-4H,5H2,1H3;1-3H,(H,9,10);2H2,1H3,(H,6,7);1-4H2;1H3;1H4;/q;;;;;;;;;;+1/p-1/i;;;;;;;;;1D;
InChIKeyATPBVPPMOYWQJG-VRTHQISOSA-M
MW1686.88 g/mol
LogP12.91
Rot. Bonds19

About potassium;3-acetyl-1-[(2-phenylphenyl)methyl]-1,5-naphthyridin-4-one;deuteriomethane;2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;fluoromethane;3-fluoropyridine-2-carboxylic acid;1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-oxobutanoate;oxolane;4-oxo-1-[(2-phenylphenyl)methyl]-1,5-naphthyridine-3-carboxylic acid;(2-phenylphenyl)methanamine

potassium;3-acetyl-1-[(2-phenylphenyl)methyl]-1,5-naphthyridin-4-one;deuteriomethane;2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;fluoromethane;3-fluoropyridine-2-carboxylic acid;1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-oxobutanoate;oxolane;4-oxo-1-[(2-phenylphenyl)methyl]-1,5-naphthyridine-3-carboxylic acid;(2-phenylphenyl)methanamine (PubChem CID 157226481) has the molecular formula C94H89F4KN8O15 and a molecular weight of 1686.88 g/mol. Its IUPAC name is potassium;3-acetyl-1-[(2-phenylphenyl)methyl]-1,5-naphthyridin-4-one;deuteriomethane;2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;fluoromethane;3-fluoropyridine-2-carboxylic acid;1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-oxobutanoate;oxolane;4-oxo-1-[(2-phenylphenyl)methyl]-1,5-naphthyridine-3-carboxylic acid;(2-phenylphenyl)methanamine.

Molecular Properties

Compound Namepotassium;3-acetyl-1-[(2-phenylphenyl)methyl]-1,5-naphthyridin-4-one;deuteriomethane;2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;fluoromethane;3-fluoropyridine-2-carboxylic acid;1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-oxobutanoate;oxolane;4-oxo-1-[(2-phenylphenyl)methyl]-1,5-naphthyridine-3-carboxylic acid;(2-phenylphenyl)methanamine
PubChem CID157226481
Molecular FormulaC94H89F4KN8O15
Molecular Weight1686.88 g/mol
Exact Mass1685.61
IUPAC Namepotassium;3-acetyl-1-[(2-phenylphenyl)methyl]-1,5-naphthyridin-4-one;deuteriomethane;2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;fluoromethane;3-fluoropyridine-2-carboxylic acid;1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-oxobutanoate;oxolane;4-oxo-1-[(2-phenylphenyl)methyl]-1,5-naphthyridine-3-carboxylic acid;(2-phenylphenyl)methanamine
SMILESC1CCOC1.CC(=O)CC(=O)[O-].CC(=O)CC(=O)c1ncccc1F.CC(=O)c1cn(Cc2ccccc2-c2ccccc2)c2cccnc2c1=O.CC=C(C(C)=O)C(=O)c1ncccc1F.CF.NCc1ccccc1-c1ccccc1.O=C(O)c1cn(Cc2ccccc2-c2ccccc2)c2cccnc2c1=O.O=C(O)c1ncccc1F.[2H]C.[K+]
InChIInChI=1S/C23H18N2O2.C22H16N2O3.C13H13N.C11H10FNO2.C9H8FNO2.C6H4FNO2.C4H6O3.C4H8O.CH3F.CH4.K/c1-16(26)20-15-25(21-12-7-13-24-22(21)23(20)27)14-18-10-5-6-11-19(18)17-8-3-2-4-9-17;25-21-18(22(26)27)14-24(19-11-6-12-23-20(19)21)13-16-9-4-5-10-17(16)15-7-2-1-3-8-15;14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11;1-3-8(7(2)14)11(15)10-9(12)5-4-6-13-10;1-6(12)5-8(13)9-7(10)3-2-4-11-9;7-4-2-1-3-8-5(4)6(9)10;1-3(5)2-4(6)7;1-2-4-5-3-1;1-2;;/h2-13,15H,14H2,1H3;1-12,14H,13H2,(H,26,27);1-9H,10,14H2;3-6H,1-2H3;2-4H,5H2,1H3;1-3H,(H,9,10);2H2,1H3,(H,6,7);1-4H2;1H3;1H4;/q;;;;;;;;;;+1/p-1/i;;;;;;;;;1D;
InChIKeyATPBVPPMOYWQJG-VRTHQISOSA-M
XLogP12.91
TPSA360.85 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001686.88
LogP ≤ 512.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze potassium;3-acetyl-1-[(2-phenylphenyl)methyl]-1,5-naphthyridin-4-one;deuteriomethane;2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;fluoromethane;3-fluoropyridine-2-carboxylic acid;1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-oxobutanoate;oxolane;4-oxo-1-[(2-phenylphenyl)methyl]-1,5-naphthyridine-3-carboxylic acid;(2-phenylphenyl)methanamine with MolForge

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Related Compounds

N-[3-[(4aS,6S)-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide;N-[3-(6-amino-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2-(1,1-difluoroethyl)-N-[5-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide;2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]pyridine-4-carboxamide;N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;N-[3-(6-hydroxy-6-methyl-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 158017695
3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine
CID 158170663
Tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-4-(difluoromethyl)pyridine;2-tert-butyl-4-ethylpyridine;2-tert-butyl-3-methylpyridine;2-tert-butyl-4-methylpyridine;2-tert-butylpyridine-4-carboxamide;1-(6-tert-butyl-2-pyridinyl)ethanol;1-(2-tert-butyl-3-pyridinyl)ethanone;1-(6-tert-butyl-2-pyridinyl)ethanone;(6-tert-butyl-2-pyridinyl)methanamine;(2-tert-butyl-4-pyridinyl)methanol;(6-tert-butyl-2-pyridinyl)methanol;2-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-6-(trifluoromethyl)pyridine;methyl 2-tert-butylpyridine-4-carboxylate
CID 158549359
Ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 159227653
2-Methyl-6-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine;3-methyl-2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine;4-methyl-2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine;methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-3-carboxylate;bis(methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate);2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxamide;6-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-2-carboxamide;6-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-2-carboxylic acid
CID 160696486
3-acetyl-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridin-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(2E)-2-ethylidene-1-(5-fluoro-2H-pyridin-2-ylium-6-yl)butane-1,3-dione;3-fluoropyridine-2-carbonyl chloride;4-oxo-1-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1,5-naphthyridine-3-carboxylic acid;[2-[3-(trifluoromethyl)phenyl]phenyl]methanamine
CID 161091606
Tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-4-(difluoromethyl)pyridine;2-tert-butyl-4-ethylpyridine;2-tert-butyl-4-methylpyridine;1-(3-tert-butylphenyl)ethanone;(3-tert-butylphenyl)methanol;2-tert-butylpyridine-4-carboxamide;2-tert-butylpyridine-4-carboxylic acid;1-(6-tert-butyl-2-pyridinyl)ethanol;1-(2-tert-butyl-3-pyridinyl)ethanone;1-(6-tert-butyl-2-pyridinyl)ethanone;(6-tert-butyl-2-pyridinyl)methanamine;(2-tert-butyl-3-pyridinyl)methanol;(2-tert-butyl-4-pyridinyl)methanol;(6-tert-butyl-2-pyridinyl)methanol;2-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-6-(trifluoromethyl)pyridine;methyl 2-tert-butylpyridine-4-carboxylate
CID 161843862
Ethyl 2-[5-[3-[[[2-[3,5-bis[2-[[[3-[6-(3-ethoxycarbonyl-2-pyridinyl)pyridine-3-carbonyl]phenyl]methylamino]methyl]phenyl]phenyl]phenyl]methylamino]methyl]benzoyl]-2-pyridinyl]pyridine-3-carboxylate
CID 88227881
CID 158036066
CID 158036066
[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;[(3S,5S)-5-amino-1-[3-[2-[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl] benzoate;3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide;1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]ethanone
CID 158686974
5-(2-Carboxyphenyl)pyridine-3-carboxylic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;pyrazine-2,5-dicarboxylic acid;pyridine-2,5-dicarboxylic acid
CID 159208110
acetyl acetate;1-(5-amino-2-pyridinyl)ethanone;2-(5-amino-2-pyridinyl)quinoline-4-carboxylic acid;[2-(5-amino-2-pyridinyl)quinolin-4-yl]-morpholin-4-ylmethanone;3H-indene-1,2-dione;methane;morpholine;6-[4-(morpholin-4-ylmethyl)quinolin-2-yl]pyridin-3-amine;1-[6-[4-(morpholin-4-ylmethyl)quinolin-2-yl]-3-pyridinyl]propan-2-one
CID 159354240

Frequently Asked Questions

What is the IUPAC name of potassium;3-acetyl-1-[(2-phenylphenyl)methyl]-1,5-naphthyridin-4-one;deuteriomethane;2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;fluoromethane;3-fluoropyridine-2-carboxylic acid;1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-oxobutanoate;oxolane;4-oxo-1-[(2-phenylphenyl)methyl]-1,5-naphthyridine-3-carboxylic acid;(2-phenylphenyl)methanamine?
The IUPAC name of potassium;3-acetyl-1-[(2-phenylphenyl)methyl]-1,5-naphthyridin-4-one;deuteriomethane;2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;fluoromethane;3-fluoropyridine-2-carboxylic acid;1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-oxobutanoate;oxolane;4-oxo-1-[(2-phenylphenyl)methyl]-1,5-naphthyridine-3-carboxylic acid;(2-phenylphenyl)methanamine (CID 157226481) is potassium;3-acetyl-1-[(2-phenylphenyl)methyl]-1,5-naphthyridin-4-one;deuteriomethane;2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;fluoromethane;3-fluoropyridine-2-carboxylic acid;1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-oxobutanoate;oxolane;4-oxo-1-[(2-phenylphenyl)methyl]-1,5-naphthyridine-3-carboxylic acid;(2-phenylphenyl)methanamine.
What is the SMILES notation for potassium;3-acetyl-1-[(2-phenylphenyl)methyl]-1,5-naphthyridin-4-one;deuteriomethane;2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;fluoromethane;3-fluoropyridine-2-carboxylic acid;1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-oxobutanoate;oxolane;4-oxo-1-[(2-phenylphenyl)methyl]-1,5-naphthyridine-3-carboxylic acid;(2-phenylphenyl)methanamine?
The canonical SMILES for potassium;3-acetyl-1-[(2-phenylphenyl)methyl]-1,5-naphthyridin-4-one;deuteriomethane;2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;fluoromethane;3-fluoropyridine-2-carboxylic acid;1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-oxobutanoate;oxolane;4-oxo-1-[(2-phenylphenyl)methyl]-1,5-naphthyridine-3-carboxylic acid;(2-phenylphenyl)methanamine is C1CCOC1.CC(=O)CC(=O)[O-].CC(=O)CC(=O)c1ncccc1F.CC(=O)c1cn(Cc2ccccc2-c2ccccc2)c2cccnc2c1=O.CC=C(C(C)=O)C(=O)c1ncccc1F.CF.NCc1ccccc1-c1ccccc1.O=C(O)c1cn(Cc2ccccc2-c2ccccc2)c2cccnc2c1=O.O=C(O)c1ncccc1F.[2H]C.[K+].
What is the InChIKey of potassium;3-acetyl-1-[(2-phenylphenyl)methyl]-1,5-naphthyridin-4-one;deuteriomethane;2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;fluoromethane;3-fluoropyridine-2-carboxylic acid;1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-oxobutanoate;oxolane;4-oxo-1-[(2-phenylphenyl)methyl]-1,5-naphthyridine-3-carboxylic acid;(2-phenylphenyl)methanamine?
The InChIKey is ATPBVPPMOYWQJG-VRTHQISOSA-M. The full InChI is InChI=1S/C23H18N2O2.C22H16N2O3.C13H13N.C11H10FNO2.C9H8FNO2.C6H4FNO2.C4H6O3.C4H8O.CH3F.CH4.K/c1-16(26)20-15-25(21-12-7-13-24-22(21)23(20)27)14-18-10-5-6-11-19(18)17-8-3-2-4-9-17;25-21-18(22(26)27)14-24(19-11-6-12-23-20(19)21)13-16-9-4-5-10-17(16)15-7-2-1-3-8-15;14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11;1-3-8(7(2)14)11(15)10-9(12)5-4-6-13-10;1-6(12)5-8(13)9-7(10)3-2-4-11-9;7-4-2-1-3-8-5(4)6(9)10;1-3(5)2-4(6)7;1-2-4-5-3-1;1-2;;/h2-13,15H,14H2,1H3;1-12,14H,13H2,(H,26,27);1-9H,10,14H2;3-6H,1-2H3;2-4H,5H2,1H3;1-3H,(H,9,10);2H2,1H3,(H,6,7);1-4H2;1H3;1H4;/q;;;;;;;;;;+1/p-1/i;;;;;;;;;1D;.
What are the key properties of potassium;3-acetyl-1-[(2-phenylphenyl)methyl]-1,5-naphthyridin-4-one;deuteriomethane;2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;fluoromethane;3-fluoropyridine-2-carboxylic acid;1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-oxobutanoate;oxolane;4-oxo-1-[(2-phenylphenyl)methyl]-1,5-naphthyridine-3-carboxylic acid;(2-phenylphenyl)methanamine?
potassium;3-acetyl-1-[(2-phenylphenyl)methyl]-1,5-naphthyridin-4-one;deuteriomethane;2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;fluoromethane;3-fluoropyridine-2-carboxylic acid;1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-oxobutanoate;oxolane;4-oxo-1-[(2-phenylphenyl)methyl]-1,5-naphthyridine-3-carboxylic acid;(2-phenylphenyl)methanamine has a molecular weight of 1686.88 g/mol, XLogP of 12.91, 19 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;3-acetyl-1-[(2-phenylphenyl)methyl]-1,5-naphthyridin-4-one;deuteriomethane;2-ethylidene-1-(3-fluoro-2-pyridinyl)butane-1,3-dione;fluoromethane;3-fluoropyridine-2-carboxylic acid;1-(3-fluoro-2-pyridinyl)butane-1,3-dione;3-oxobutanoate;oxolane;4-oxo-1-[(2-phenylphenyl)methyl]-1,5-naphthyridine-3-carboxylic acid;(2-phenylphenyl)methanamine is sourced from PubChem (CID 157226481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).