N-(4-cycloheptyl-3-oxo-1-phenylbutan-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;N-(2,4-dimethoxyphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;ethyl 1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate;N-[(4-methoxyphenyl)methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;N-(2-methylphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide

C129H139N11O25S5 — CID 159902712

IUPACN-(4-cycloheptyl-3-oxo-1-phenylbutan-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;N-(2,4-dimethoxyphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;ethyl 1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate;N-[(4-methoxyphenyl)methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;N-(2-methylphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide
SMILESCCOC(=O)C1CCN(C(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1.COc1ccc(CNC(=O)C(CS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)cc1.COc1ccc(NC(=O)C(CS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)c(OC)c1.Cc1ccccc1NC(=O)C(CS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1.O=C1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)CC3CCCCCC3)ccc2N1
InChIInChI=1S/C26H31N3O6S.C26H26N2O6S.C26H26N2O5S.C26H32N2O4S.C25H24N2O4S/c1-2-35-26(32)19-12-14-29(15-13-19)25(31)23(16-18-6-4-3-5-7-18)28-36(33,34)21-9-10-22-20(17-21)8-11-24(30)27-22;1-33-19-9-11-23(24(15-19)34-2)28-26(30)21(17-6-4-3-5-7-17)16-35(31,32)20-10-12-22-18(14-20)8-13-25(29)27-22;1-33-21-10-7-18(8-11-21)16-27-26(30)23(19-5-3-2-4-6-19)17-34(31,32)22-12-13-24-20(15-22)9-14-25(29)28-24;29-25(17-20-10-4-1-2-5-11-20)24(16-19-8-6-3-7-9-19)28-33(31,32)22-13-14-23-21(18-22)12-15-26(30)27-23;1-17-7-5-6-10-22(17)27-25(29)21(18-8-3-2-4-9-18)16-32(30,31)20-12-13-23-19(15-20)11-14-24(28)26-23/h3-7,9-10,17,19,23,28H,2,8,11-16H2,1H3,(H,27,30);3-7,9-12,14-15,21H,8,13,16H2,1-2H3,(H,27,29)(H,28,30);2-8,10-13,15,23H,9,14,16-17H2,1H3,(H,27,30)(H,28,29);3,6-9,13-14,18,20,24,28H,1-2,4-5,10-12,15-17H2,(H,27,30);2-10,12-13,15,21H,11,14,16H2,1H3,(H,26,28)(H,27,29)
InChIKeyNWDZGTWEUMKQAZ-UHFFFAOYSA-N
MW2403.92 g/mol
LogP17.97
Rot. Bonds38

About N-(4-cycloheptyl-3-oxo-1-phenylbutan-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;N-(2,4-dimethoxyphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;ethyl 1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate;N-[(4-methoxyphenyl)methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;N-(2-methylphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide

N-(4-cycloheptyl-3-oxo-1-phenylbutan-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;N-(2,4-dimethoxyphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;ethyl 1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate;N-[(4-methoxyphenyl)methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;N-(2-methylphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide (PubChem CID 159902712) has the molecular formula C129H139N11O25S5 and a molecular weight of 2403.92 g/mol. Its IUPAC name is N-(4-cycloheptyl-3-oxo-1-phenylbutan-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;N-(2,4-dimethoxyphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;ethyl 1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate;N-[(4-methoxyphenyl)methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;N-(2-methylphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide.

Molecular Properties

Compound NameN-(4-cycloheptyl-3-oxo-1-phenylbutan-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;N-(2,4-dimethoxyphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;ethyl 1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate;N-[(4-methoxyphenyl)methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;N-(2-methylphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide
PubChem CID159902712
Molecular FormulaC129H139N11O25S5
Molecular Weight2403.92 g/mol
Exact Mass2401.85
IUPAC NameN-(4-cycloheptyl-3-oxo-1-phenylbutan-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;N-(2,4-dimethoxyphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;ethyl 1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate;N-[(4-methoxyphenyl)methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;N-(2-methylphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide
SMILESCCOC(=O)C1CCN(C(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1.COc1ccc(CNC(=O)C(CS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)cc1.COc1ccc(NC(=O)C(CS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)c(OC)c1.Cc1ccccc1NC(=O)C(CS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1.O=C1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)CC3CCCCCC3)ccc2N1
InChIInChI=1S/C26H31N3O6S.C26H26N2O6S.C26H26N2O5S.C26H32N2O4S.C25H24N2O4S/c1-2-35-26(32)19-12-14-29(15-13-19)25(31)23(16-18-6-4-3-5-7-18)28-36(33,34)21-9-10-22-20(17-21)8-11-24(30)27-22;1-33-19-9-11-23(24(15-19)34-2)28-26(30)21(17-6-4-3-5-7-17)16-35(31,32)20-10-12-22-18(14-20)8-13-25(29)27-22;1-33-21-10-7-18(8-11-21)16-27-26(30)23(19-5-3-2-4-6-19)17-34(31,32)22-12-13-24-20(15-22)9-14-25(29)28-24;29-25(17-20-10-4-1-2-5-11-20)24(16-19-8-6-3-7-9-19)28-33(31,32)22-13-14-23-21(18-22)12-15-26(30)27-23;1-17-7-5-6-10-22(17)27-25(29)21(18-8-3-2-4-9-18)16-32(30,31)20-12-13-23-19(15-20)11-14-24(28)26-23/h3-7,9-10,17,19,23,28H,2,8,11-16H2,1H3,(H,27,30);3-7,9-12,14-15,21H,8,13,16H2,1-2H3,(H,27,29)(H,28,30);2-8,10-13,15,23H,9,14,16-17H2,1H3,(H,27,30)(H,28,29);3,6-9,13-14,18,20,24,28H,1-2,4-5,10-12,15-17H2,(H,27,30);2-10,12-13,15,21H,11,14,16H2,1H3,(H,26,28)(H,27,29)
InChIKeyNWDZGTWEUMKQAZ-UHFFFAOYSA-N
XLogP17.97
TPSA518.93 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds38
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002403.92
LogP ≤ 517.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Analyze N-(4-cycloheptyl-3-oxo-1-phenylbutan-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;N-(2,4-dimethoxyphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;ethyl 1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate;N-[(4-methoxyphenyl)methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;N-(2-methylphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(3-methoxyphenyl)methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide
CID 161104350
ethyl 1-[(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30144014
ethyl 1-[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30142685
ethyl 1-[2-(benzenesulfonamido)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 43888842
N-[[4-(dimethylamino)phenyl]methyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide
CID 20865834
ethyl 1-[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30143541
N-[(2-methoxyphenyl)methyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide
CID 20864439
1-[(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxamide
CID 30143781
N-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanamide
CID 20865831
ethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 92698380
ethyl 1-[(2S)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 92665468
4-methoxy-3-methyl-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 30143745

Frequently Asked Questions

What is the IUPAC name of N-(4-cycloheptyl-3-oxo-1-phenylbutan-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;N-(2,4-dimethoxyphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;ethyl 1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate;N-[(4-methoxyphenyl)methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;N-(2-methylphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide?
The IUPAC name of N-(4-cycloheptyl-3-oxo-1-phenylbutan-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;N-(2,4-dimethoxyphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;ethyl 1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate;N-[(4-methoxyphenyl)methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;N-(2-methylphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide (CID 159902712) is N-(4-cycloheptyl-3-oxo-1-phenylbutan-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;N-(2,4-dimethoxyphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;ethyl 1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate;N-[(4-methoxyphenyl)methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;N-(2-methylphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide.
What is the SMILES notation for N-(4-cycloheptyl-3-oxo-1-phenylbutan-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;N-(2,4-dimethoxyphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;ethyl 1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate;N-[(4-methoxyphenyl)methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;N-(2-methylphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide?
The canonical SMILES for N-(4-cycloheptyl-3-oxo-1-phenylbutan-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;N-(2,4-dimethoxyphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;ethyl 1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate;N-[(4-methoxyphenyl)methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;N-(2-methylphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide is CCOC(=O)C1CCN(C(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1.COc1ccc(CNC(=O)C(CS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)cc1.COc1ccc(NC(=O)C(CS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)c(OC)c1.Cc1ccccc1NC(=O)C(CS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1.O=C1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)CC3CCCCCC3)ccc2N1.
What is the InChIKey of N-(4-cycloheptyl-3-oxo-1-phenylbutan-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;N-(2,4-dimethoxyphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;ethyl 1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate;N-[(4-methoxyphenyl)methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;N-(2-methylphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide?
The InChIKey is NWDZGTWEUMKQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S.C26H26N2O6S.C26H26N2O5S.C26H32N2O4S.C25H24N2O4S/c1-2-35-26(32)19-12-14-29(15-13-19)25(31)23(16-18-6-4-3-5-7-18)28-36(33,34)21-9-10-22-20(17-21)8-11-24(30)27-22;1-33-19-9-11-23(24(15-19)34-2)28-26(30)21(17-6-4-3-5-7-17)16-35(31,32)20-10-12-22-18(14-20)8-13-25(29)27-22;1-33-21-10-7-18(8-11-21)16-27-26(30)23(19-5-3-2-4-6-19)17-34(31,32)22-12-13-24-20(15-22)9-14-25(29)28-24;29-25(17-20-10-4-1-2-5-11-20)24(16-19-8-6-3-7-9-19)28-33(31,32)22-13-14-23-21(18-22)12-15-26(30)27-23;1-17-7-5-6-10-22(17)27-25(29)21(18-8-3-2-4-9-18)16-32(30,31)20-12-13-23-19(15-20)11-14-24(28)26-23/h3-7,9-10,17,19,23,28H,2,8,11-16H2,1H3,(H,27,30);3-7,9-12,14-15,21H,8,13,16H2,1-2H3,(H,27,29)(H,28,30);2-8,10-13,15,23H,9,14,16-17H2,1H3,(H,27,30)(H,28,29);3,6-9,13-14,18,20,24,28H,1-2,4-5,10-12,15-17H2,(H,27,30);2-10,12-13,15,21H,11,14,16H2,1H3,(H,26,28)(H,27,29).
What are the key properties of N-(4-cycloheptyl-3-oxo-1-phenylbutan-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;N-(2,4-dimethoxyphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;ethyl 1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate;N-[(4-methoxyphenyl)methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;N-(2-methylphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide?
N-(4-cycloheptyl-3-oxo-1-phenylbutan-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;N-(2,4-dimethoxyphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;ethyl 1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate;N-[(4-methoxyphenyl)methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;N-(2-methylphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide has a molecular weight of 2403.92 g/mol, XLogP of 17.97, 38 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cycloheptyl-3-oxo-1-phenylbutan-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;N-(2,4-dimethoxyphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;ethyl 1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate;N-[(4-methoxyphenyl)methyl]-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide;N-(2-methylphenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-2-phenylpropanamide is sourced from PubChem (CID 159902712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).