N-[5-(5-acetyl-2-fluorophenyl)-6-amino-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methoxy-4-pyridinyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methylphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-2-methoxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-ethylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-4-methylbenzamide

C142H122Cl3F10N27O10 — CID 159602239

IUPACN-[5-(5-acetyl-2-fluorophenyl)-6-amino-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methoxy-4-pyridinyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methylphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-2-methoxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-ethylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-4-methylbenzamide
SMILESCC(=O)c1ccc(F)c(-c2ccc(NC(=O)c3ccc(C)cc3)nc2N)c1.CCc1ccc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3C)c(N)n2)cc1.COc1ccccc1C(=O)Nc1ccc(-c2cc3ccccc3n2C)c(N)n1.COc1cnc(Cl)cc1-c1ccc(NC(=O)c2ccc(C)cc2)nc1N.Cc1ccc(C(=O)Nc2ccc(-c3c(C(F)(F)F)nc4ccccn34)c(N)n2)cc1.Cc1ccc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)ccc3Cl)c(N)n2)cc1.Cc1ccc(C(=O)Nc2ccc(-c3cc(C)ccc3Cl)c(N)n2)cc1
InChIInChI=1S/C22H20N4O2.C21H16F3N5O.C21H18FN3O2.C20H15ClF3N3O.C20H18ClN3O.C19H17ClN4O2.C19H18F3N5O/c1-26-17-9-5-3-7-14(17)13-18(26)15-11-12-20(24-21(15)23)25-22(27)16-8-4-6-10-19(16)28-2;1-12-5-7-13(8-6-12)20(30)27-15-10-9-14(19(25)26-15)17-18(21(22,23)24)28-16-4-2-3-11-29(16)17;1-12-3-5-14(6-4-12)21(27)25-19-10-8-16(20(23)24-19)17-11-15(13(2)26)7-9-18(17)22;1-11-2-4-12(5-3-11)19(28)27-17-9-7-14(18(25)26-17)15-10-13(20(22,23)24)6-8-16(15)21;1-12-3-6-14(7-4-12)20(25)24-18-10-8-15(19(22)23-18)16-11-13(2)5-9-17(16)21;1-11-3-5-12(6-4-11)19(25)24-17-8-7-13(18(21)23-17)14-9-16(20)22-10-15(14)26-2;1-3-11-4-6-12(7-5-11)18(28)25-16-9-8-13(17(23)24-16)14-10-15(19(20,21)22)26-27(14)2/h3-13H,1-2H3,(H3,23,24,25,27);2-11H,1H3,(H3,25,26,27,30);3-11H,1-2H3,(H3,23,24,25,27);2-10H,1H3,(H3,25,26,27,28);3-11H,1-2H3,(H3,22,23,24,25);3-10H,1-2H3,(H3,21,23,24,25);4-10H,3H2,1-2H3,(H3,23,24,25,28)
InChIKeyMLPYREVTPOQVCT-UHFFFAOYSA-N
MW2663.06 g/mol
LogP31.14
Rot. Bonds25

About N-[5-(5-acetyl-2-fluorophenyl)-6-amino-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methoxy-4-pyridinyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methylphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-2-methoxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-ethylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-4-methylbenzamide

N-[5-(5-acetyl-2-fluorophenyl)-6-amino-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methoxy-4-pyridinyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methylphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-2-methoxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-ethylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-4-methylbenzamide (PubChem CID 159602239) has the molecular formula C142H122Cl3F10N27O10 and a molecular weight of 2663.06 g/mol. Its IUPAC name is N-[5-(5-acetyl-2-fluorophenyl)-6-amino-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methoxy-4-pyridinyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methylphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-2-methoxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-ethylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-(5-acetyl-2-fluorophenyl)-6-amino-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methoxy-4-pyridinyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methylphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-2-methoxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-ethylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-4-methylbenzamide
PubChem CID159602239
Molecular FormulaC142H122Cl3F10N27O10
Molecular Weight2663.06 g/mol
Exact Mass2659.88
IUPAC NameN-[5-(5-acetyl-2-fluorophenyl)-6-amino-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methoxy-4-pyridinyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methylphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-2-methoxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-ethylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-4-methylbenzamide
SMILESCC(=O)c1ccc(F)c(-c2ccc(NC(=O)c3ccc(C)cc3)nc2N)c1.CCc1ccc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3C)c(N)n2)cc1.COc1ccccc1C(=O)Nc1ccc(-c2cc3ccccc3n2C)c(N)n1.COc1cnc(Cl)cc1-c1ccc(NC(=O)c2ccc(C)cc2)nc1N.Cc1ccc(C(=O)Nc2ccc(-c3c(C(F)(F)F)nc4ccccn34)c(N)n2)cc1.Cc1ccc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)ccc3Cl)c(N)n2)cc1.Cc1ccc(C(=O)Nc2ccc(-c3cc(C)ccc3Cl)c(N)n2)cc1
InChIInChI=1S/C22H20N4O2.C21H16F3N5O.C21H18FN3O2.C20H15ClF3N3O.C20H18ClN3O.C19H17ClN4O2.C19H18F3N5O/c1-26-17-9-5-3-7-14(17)13-18(26)15-11-12-20(24-21(15)23)25-22(27)16-8-4-6-10-19(16)28-2;1-12-5-7-13(8-6-12)20(30)27-15-10-9-14(19(25)26-15)17-18(21(22,23)24)28-16-4-2-3-11-29(16)17;1-12-3-5-14(6-4-12)21(27)25-19-10-8-16(20(23)24-19)17-11-15(13(2)26)7-9-18(17)22;1-11-2-4-12(5-3-11)19(28)27-17-9-7-14(18(25)26-17)15-10-13(20(22,23)24)6-8-16(15)21;1-12-3-6-14(7-4-12)20(25)24-18-10-8-15(19(22)23-18)16-11-13(2)5-9-17(16)21;1-11-3-5-12(6-4-11)19(25)24-17-8-7-13(18(21)23-17)14-9-16(20)22-10-15(14)26-2;1-3-11-4-6-12(7-5-11)18(28)25-16-9-8-13(17(23)24-16)14-10-15(19(20,21)22)26-27(14)2/h3-13H,1-2H3,(H3,23,24,25,27);2-11H,1H3,(H3,25,26,27,30);3-11H,1-2H3,(H3,23,24,25,27);2-10H,1H3,(H3,25,26,27,28);3-11H,1-2H3,(H3,22,23,24,25);3-10H,1-2H3,(H3,21,23,24,25);4-10H,3H2,1-2H3,(H3,23,24,25,28)
InChIKeyMLPYREVTPOQVCT-UHFFFAOYSA-N
XLogP31.14
TPSA564.54 Ų
H-Bond Donors14
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms192
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002663.06
LogP ≤ 531.14
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[5-(5-acetyl-2-fluorophenyl)-6-amino-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methoxy-4-pyridinyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methylphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-2-methoxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-ethylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-acetyl-2-fluorophenyl)-6-amino-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methoxy-4-pyridinyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methylphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-2-methoxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-ethylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-4-methylbenzamide?
The IUPAC name of N-[5-(5-acetyl-2-fluorophenyl)-6-amino-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methoxy-4-pyridinyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methylphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-2-methoxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-ethylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-4-methylbenzamide (CID 159602239) is N-[5-(5-acetyl-2-fluorophenyl)-6-amino-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methoxy-4-pyridinyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methylphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-2-methoxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-ethylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-4-methylbenzamide.
What is the SMILES notation for N-[5-(5-acetyl-2-fluorophenyl)-6-amino-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methoxy-4-pyridinyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methylphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-2-methoxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-ethylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-4-methylbenzamide?
The canonical SMILES for N-[5-(5-acetyl-2-fluorophenyl)-6-amino-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methoxy-4-pyridinyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methylphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-2-methoxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-ethylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-4-methylbenzamide is CC(=O)c1ccc(F)c(-c2ccc(NC(=O)c3ccc(C)cc3)nc2N)c1.CCc1ccc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3C)c(N)n2)cc1.COc1ccccc1C(=O)Nc1ccc(-c2cc3ccccc3n2C)c(N)n1.COc1cnc(Cl)cc1-c1ccc(NC(=O)c2ccc(C)cc2)nc1N.Cc1ccc(C(=O)Nc2ccc(-c3c(C(F)(F)F)nc4ccccn34)c(N)n2)cc1.Cc1ccc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)ccc3Cl)c(N)n2)cc1.Cc1ccc(C(=O)Nc2ccc(-c3cc(C)ccc3Cl)c(N)n2)cc1.
What is the InChIKey of N-[5-(5-acetyl-2-fluorophenyl)-6-amino-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methoxy-4-pyridinyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methylphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-2-methoxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-ethylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-4-methylbenzamide?
The InChIKey is MLPYREVTPOQVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2.C21H16F3N5O.C21H18FN3O2.C20H15ClF3N3O.C20H18ClN3O.C19H17ClN4O2.C19H18F3N5O/c1-26-17-9-5-3-7-14(17)13-18(26)15-11-12-20(24-21(15)23)25-22(27)16-8-4-6-10-19(16)28-2;1-12-5-7-13(8-6-12)20(30)27-15-10-9-14(19(25)26-15)17-18(21(22,23)24)28-16-4-2-3-11-29(16)17;1-12-3-5-14(6-4-12)21(27)25-19-10-8-16(20(23)24-19)17-11-15(13(2)26)7-9-18(17)22;1-11-2-4-12(5-3-11)19(28)27-17-9-7-14(18(25)26-17)15-10-13(20(22,23)24)6-8-16(15)21;1-12-3-6-14(7-4-12)20(25)24-18-10-8-15(19(22)23-18)16-11-13(2)5-9-17(16)21;1-11-3-5-12(6-4-11)19(25)24-17-8-7-13(18(21)23-17)14-9-16(20)22-10-15(14)26-2;1-3-11-4-6-12(7-5-11)18(28)25-16-9-8-13(17(23)24-16)14-10-15(19(20,21)22)26-27(14)2/h3-13H,1-2H3,(H3,23,24,25,27);2-11H,1H3,(H3,25,26,27,30);3-11H,1-2H3,(H3,23,24,25,27);2-10H,1H3,(H3,25,26,27,28);3-11H,1-2H3,(H3,22,23,24,25);3-10H,1-2H3,(H3,21,23,24,25);4-10H,3H2,1-2H3,(H3,23,24,25,28).
What are the key properties of N-[5-(5-acetyl-2-fluorophenyl)-6-amino-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methoxy-4-pyridinyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methylphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-2-methoxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-ethylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-4-methylbenzamide?
N-[5-(5-acetyl-2-fluorophenyl)-6-amino-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methoxy-4-pyridinyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methylphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-2-methoxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-ethylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-4-methylbenzamide has a molecular weight of 2663.06 g/mol, XLogP of 31.14, 25 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-acetyl-2-fluorophenyl)-6-amino-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methoxy-4-pyridinyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(2-chloro-5-methylphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-chloro-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-2-methoxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-ethylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-4-methylbenzamide is sourced from PubChem (CID 159602239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).