2-chloro-N-(2,2-dimethoxyethyl)-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-amine;5,6-diamino-1H-pyrimidine-2,4-dione;2,4-dichloro-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine;4-propyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[2,1-f]purin-5-one;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid;11-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)-4H-imidazo[2,1-f]purin-5-one

C124H116Cl3F18N37O11Si2 — CID 159431700

About 2-chloro-N-(2,2-dimethoxyethyl)-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-amine;5,6-diamino-1H-pyrimidine-2,4-dione;2,4-dichloro-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine;4-propyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[2,1-f]purin-5-one;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid;11-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)-4H-imidazo[2,1-f]purin-5-one

2-chloro-N-(2,2-dimethoxyethyl)-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-amine;5,6-diamino-1H-pyrimidine-2,4-dione;2,4-dichloro-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine;4-propyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[2,1-f]purin-5-one;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid;11-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)-4H-imidazo[2,1-f]purin-5-one (PubChem CID 159431700) has the molecular formula C124H116Cl3F18N37O11Si2 and a molecular weight of 2805.03 g/mol. Its IUPAC name is 2-chloro-N-(2,2-dimethoxyethyl)-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-amine;5,6-diamino-1H-pyrimidine-2,4-dione;2,4-dichloro-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine;4-propyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[2,1-f]purin-5-one;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid;11-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)-4H-imidazo[2,1-f]purin-5-one.

Molecular Properties

• Compound Name: 2-chloro-N-(2,2-dimethoxyethyl)-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-amine;5,6-diamino-1H-pyrimidine-2,4-dione;2,4-dichloro-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine;4-propyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[2,1-f]purin-5-one;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid;11-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)-4H-imidazo[2,1-f]purin-5-one
• PubChem CID: 159431700
• Molecular Formula: C124H116Cl3F18N37O11Si2
• Molecular Weight: 2805.03 g/mol
• Exact Mass: 2801.80
• IUPAC Name: 2-chloro-N-(2,2-dimethoxyethyl)-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-amine;5,6-diamino-1H-pyrimidine-2,4-dione;2,4-dichloro-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine;4-propyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[2,1-f]purin-5-one;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid;11-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)-4H-imidazo[2,1-f]purin-5-one
• SMILES: CCCn1c(=O)n2ccnc2c2c1nc(-c1cnn(Cc3cccc(C(F)(F)F)c3)c1)n2COCC[Si](C)(C)C.COC(CNc1nc(Cl)nc2c1CC(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)=N2)OC.C[Si](C)(C)CCOCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2[nH]c(=O)n3ccnc3c21.FC(F)(F)c1cccc(Cn2cc(C3=Nc4nc(Cl)nc(Cl)c4C3)cn2)c1.Nc1[nH]c(=O)[nH]c(=O)c1N.O=C(O)c1cnn(Cc2cccc(C(F)(F)F)c2)c1.O=c1[nH]c2c(c3nccn13)CC(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)=N2
• InChI: InChI=1S/C27H32F3N7O2Si.C24H26F3N7O2Si.C21H20ClF3N6O2.C19H13F3N6O.C17H10Cl2F3N5.C12H9F3N2O2.C4H6N4O2/c1-5-10-35-25-22(24-31-9-11-36(24)26(35)38)37(18-39-12-13-40(2,3)4)23(33-25)20-15-32-34(17-20)16-19-7-6-8-21(14-19)27(28,29)30;1-37(2,3)10-9-36-15-34-19-20(31-23(35)33-8-7-28-22(19)33)30-21(34)17-12-29-32(14-17)13-16-5-4-6-18(11-16)24(25,26)27;1-32-17(33-2)9-26-18-15-7-16(28-19(15)30-20(22)29-18)13-8-27-31(11-13)10-12-4-3-5-14(6-12)21(23,24)25;20-19(21,22)13-3-1-2-11(6-13)9-27-10-12(8-24-27)15-7-14-16(25-15)26-18(29)28-5-4-23-17(14)28;18-14-12-5-13(24-15(12)26-16(19)25-14)10-6-23-27(8-10)7-9-2-1-3-11(4-9)17(20,21)22;13-12(14,15)10-3-1-2-8(4-10)6-17-7-9(5-16-17)11(18)19;5-1-2(6)7-4(10)8-3(1)9/h6-9,11,14-15,17H,5,10,12-13,16,18H2,1-4H3;4-8,11-12,14H,9-10,13,15H2,1-3H3,(H,31,35);3-6,8,11,17H,7,9-10H2,1-2H3,(H,26,29,30);1-6,8,10H,7,9H2,(H,26,29);1-4,6,8H,5,7H2;1-5,7H,6H2,(H,18,19);5H2,(H4,6,7,8,9,10)
• InChIKey: LRBIATWGLJIWHS-UHFFFAOYSA-N
• XLogP: 22.78
• TPSA: 574.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 43
• Rotatable Bonds: 35
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2805.03
LogP ≤ 5	22.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2-dimethoxyethyl)-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-amine;5,6-diamino-1H-pyrimidine-2,4-dione;2,4-dichloro-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine;4-propyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[2,1-f]purin-5-one;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid;11-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)-4H-imidazo[2,1-f]purin-5-one?

The IUPAC name of 2-chloro-N-(2,2-dimethoxyethyl)-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-amine;5,6-diamino-1H-pyrimidine-2,4-dione;2,4-dichloro-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine;4-propyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[2,1-f]purin-5-one;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid;11-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)-4H-imidazo[2,1-f]purin-5-one (CID 159431700) is 2-chloro-N-(2,2-dimethoxyethyl)-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-amine;5,6-diamino-1H-pyrimidine-2,4-dione;2,4-dichloro-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine;4-propyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[2,1-f]purin-5-one;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid;11-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)-4H-imidazo[2,1-f]purin-5-one.

What is the SMILES notation for 2-chloro-N-(2,2-dimethoxyethyl)-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-amine;5,6-diamino-1H-pyrimidine-2,4-dione;2,4-dichloro-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine;4-propyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[2,1-f]purin-5-one;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid;11-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)-4H-imidazo[2,1-f]purin-5-one?

The canonical SMILES for 2-chloro-N-(2,2-dimethoxyethyl)-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-amine;5,6-diamino-1H-pyrimidine-2,4-dione;2,4-dichloro-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine;4-propyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[2,1-f]purin-5-one;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid;11-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)-4H-imidazo[2,1-f]purin-5-one is CCCn1c(=O)n2ccnc2c2c1nc(-c1cnn(Cc3cccc(C(F)(F)F)c3)c1)n2COCC[Si](C)(C)C.COC(CNc1nc(Cl)nc2c1CC(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)=N2)OC.C[Si](C)(C)CCOCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2[nH]c(=O)n3ccnc3c21.FC(F)(F)c1cccc(Cn2cc(C3=Nc4nc(Cl)nc(Cl)c4C3)cn2)c1.Nc1[nH]c(=O)[nH]c(=O)c1N.O=C(O)c1cnn(Cc2cccc(C(F)(F)F)c2)c1.O=c1[nH]c2c(c3nccn13)CC(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)=N2.

What is the InChIKey of 2-chloro-N-(2,2-dimethoxyethyl)-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-amine;5,6-diamino-1H-pyrimidine-2,4-dione;2,4-dichloro-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine;4-propyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[2,1-f]purin-5-one;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid;11-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)-4H-imidazo[2,1-f]purin-5-one?

The InChIKey is LRBIATWGLJIWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O2Si.C24H26F3N7O2Si.C21H20ClF3N6O2.C19H13F3N6O.C17H10Cl2F3N5.C12H9F3N2O2.C4H6N4O2/c1-5-10-35-25-22(24-31-9-11-36(24)26(35)38)37(18-39-12-13-40(2,3)4)23(33-25)20-15-32-34(17-20)16-19-7-6-8-21(14-19)27(28,29)30;1-37(2,3)10-9-36-15-34-19-20(31-23(35)33-8-7-28-22(19)33)30-21(34)17-12-29-32(14-17)13-16-5-4-6-18(11-16)24(25,26)27;1-32-17(33-2)9-26-18-15-7-16(28-19(15)30-20(22)29-18)13-8-27-31(11-13)10-12-4-3-5-14(6-12)21(23,24)25;20-19(21,22)13-3-1-2-11(6-13)9-27-10-12(8-24-27)15-7-14-16(25-15)26-18(29)28-5-4-23-17(14)28;18-14-12-5-13(24-15(12)26-16(19)25-14)10-6-23-27(8-10)7-9-2-1-3-11(4-9)17(20,21)22;13-12(14,15)10-3-1-2-8(4-10)6-17-7-9(5-16-17)11(18)19;5-1-2(6)7-4(10)8-3(1)9/h6-9,11,14-15,17H,5,10,12-13,16,18H2,1-4H3;4-8,11-12,14H,9-10,13,15H2,1-3H3,(H,31,35);3-6,8,11,17H,7,9-10H2,1-2H3,(H,26,29,30);1-6,8,10H,7,9H2,(H,26,29);1-4,6,8H,5,7H2;1-5,7H,6H2,(H,18,19);5H2,(H4,6,7,8,9,10).

What are the key properties of 2-chloro-N-(2,2-dimethoxyethyl)-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-amine;5,6-diamino-1H-pyrimidine-2,4-dione;2,4-dichloro-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine;4-propyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[2,1-f]purin-5-one;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid;11-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)-4H-imidazo[2,1-f]purin-5-one?

2-chloro-N-(2,2-dimethoxyethyl)-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-amine;5,6-diamino-1H-pyrimidine-2,4-dione;2,4-dichloro-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine;4-propyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[2,1-f]purin-5-one;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid;11-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)-4H-imidazo[2,1-f]purin-5-one has a molecular weight of 2805.03 g/mol, XLogP of 22.78, 35 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2,2-dimethoxyethyl)-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidin-4-amine;5,6-diamino-1H-pyrimidine-2,4-dione;2,4-dichloro-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine;4-propyl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[2,1-f]purin-5-one;1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid;11-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)-4H-imidazo[2,1-f]purin-5-one is sourced from PubChem (CID 159431700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).