tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(3R)-1-N-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane

C130H144BClF10N26O17S8 — CID 157098503

About tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(3R)-1-N-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane

tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(3R)-1-N-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane (PubChem CID 157098503) has the molecular formula C130H144BClF10N26O17S8 and a molecular weight of 2835.53 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(3R)-1-N-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(3R)-1-N-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane
• PubChem CID: 157098503
• Molecular Formula: C130H144BClF10N26O17S8
• Molecular Weight: 2835.53 g/mol
• Exact Mass: 2832.86
• IUPAC Name: tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(3R)-1-N-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane
• SMILES: C.C.C.CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](N)C1.CSc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F.CSc1nc(Cl)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@@H](N)C4)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@@H](NC(=O)OC(C)(C)C)C4)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)=O)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C29H32F2N6O4S.C24H24F2N6O2S.C20H22BFN2O4S.C19H14F2N4O3S2.C19H14F2N4O2S2.C11H22N2O2.C5H4ClFN2S.3CH4/c1-17-8-10-21(11-9-17)42(39,40)37-16-23(22-12-18(30)14-33-27(22)37)25-32-15-24(31)26(36-25)34-19-6-5-7-20(13-19)35-28(38)41-29(2,3)4;1-14-5-7-18(8-6-14)35(33,34)32-13-20(19-9-15(25)11-29-24(19)32)22-28-12-21(26)23(31-22)30-17-4-2-3-16(27)10-17;1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;1-11-3-5-13(6-4-11)30(27,28)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)29(2)26;1-11-3-5-13(6-4-11)29(26,27)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)28-2;1-11(2,3)15-10(14)13-9-6-4-5-8(12)7-9;1-10-4-3(7)2-8-5(6)9-4;;;/h8-12,14-16,19-20H,5-7,13H2,1-4H3,(H,35,38)(H,32,34,36);5-9,11-13,16-17H,2-4,10,27H2,1H3,(H,28,30,31);6-12H,1-5H3;3-10H,1-2H3;3-10H,1-2H3;8-9H,4-7,12H2,1-3H3,(H,13,14);2H,1H3;3*1H4/t19?,20-;16-,17?;;;;8-,9+;;;;/m11...0..../s1
• InChIKey: AFMJUIPKQXSNFE-GDGLCEHVSA-N
• XLogP: 25.36
• TPSA: 576.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 43
• Rotatable Bonds: 24
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2835.53
LogP ≤ 5	25.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(3R)-1-N-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane?

The IUPAC name of tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(3R)-1-N-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane (CID 157098503) is tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(3R)-1-N-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane.

What is the SMILES notation for tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(3R)-1-N-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane?

The canonical SMILES for tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(3R)-1-N-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane is C.C.C.CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](N)C1.CSc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F.CSc1nc(Cl)ncc1F.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@@H](N)C4)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@@H](NC(=O)OC(C)(C)C)C4)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)=O)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1.

What is the InChIKey of tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(3R)-1-N-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane?

The InChIKey is AFMJUIPKQXSNFE-GDGLCEHVSA-N. The full InChI is InChI=1S/C29H32F2N6O4S.C24H24F2N6O2S.C20H22BFN2O4S.C19H14F2N4O3S2.C19H14F2N4O2S2.C11H22N2O2.C5H4ClFN2S.3CH4/c1-17-8-10-21(11-9-17)42(39,40)37-16-23(22-12-18(30)14-33-27(22)37)25-32-15-24(31)26(36-25)34-19-6-5-7-20(13-19)35-28(38)41-29(2,3)4;1-14-5-7-18(8-6-14)35(33,34)32-13-20(19-9-15(25)11-29-24(19)32)22-28-12-21(26)23(31-22)30-17-4-2-3-16(27)10-17;1-13-6-8-15(9-7-13)29(25,26)24-12-17(16-10-14(22)11-23-18(16)24)21-27-19(2,3)20(4,5)28-21;1-11-3-5-13(6-4-11)30(27,28)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)29(2)26;1-11-3-5-13(6-4-11)29(26,27)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)28-2;1-11(2,3)15-10(14)13-9-6-4-5-8(12)7-9;1-10-4-3(7)2-8-5(6)9-4;;;/h8-12,14-16,19-20H,5-7,13H2,1-4H3,(H,35,38)(H,32,34,36);5-9,11-13,16-17H,2-4,10,27H2,1H3,(H,28,30,31);6-12H,1-5H3;3-10H,1-2H3;3-10H,1-2H3;8-9H,4-7,12H2,1-3H3,(H,13,14);2H,1H3;3*1H4/t19?,20-;16-,17?;;;;8-,9+;;;;/m11...0..../s1.

What are the key properties of tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(3R)-1-N-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane?

tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(3R)-1-N-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane has a molecular weight of 2835.53 g/mol, XLogP of 25.36, 24 rotatable bonds, 6 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,3S)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamate;2-chloro-5-fluoro-4-methylsulfanylpyrimidine;(3R)-1-N-[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]cyclohexane-1,3-diamine;5-fluoro-3-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;methane is sourced from PubChem (CID 157098503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).