N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-(2,3-difluorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide

C132H96ClF23N24O21S6 — CID 158385209

About N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-(2,3-difluorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide

N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-(2,3-difluorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 158385209) has the molecular formula C132H96ClF23N24O21S6 and a molecular weight of 3019.18 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-(2,3-difluorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-(2,3-difluorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 158385209
• Molecular Formula: C132H96ClF23N24O21S6
• Molecular Weight: 3019.18 g/mol
• Exact Mass: 3016.48
• IUPAC Name: N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-(2,3-difluorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide
• SMILES: Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(F)c(OCC(F)(F)F)c(F)c4)cs3)cccc2n(C)c1=O.Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(C(F)(F)F)c(F)c4F)cs3)cccc2n(C)c1=O.Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(F)c(C(F)(F)F)c4F)cs3)cccc2n(C)c1=O.Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(OC(F)(F)F)c(F)c4)cs3)cccc2n(C)c1=O.Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(OC(F)F)c(Cl)c4)cs3)cccc2n(C)c1=O.Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cccc(F)c4F)cs3)cccc2n(C)c1=O
• InChI: InChI=1S/C23H17F5N4O4S.C22H17ClF2N4O4S.2C22H15F5N4O3S.C22H16F4N4O4S.C21H16F2N4O3S/c1-31-16-5-3-4-11(18(16)20(34)32(2)22(31)35)8-17(33)30-21-29-15(9-37-21)12-6-13(24)19(14(25)7-12)36-10-23(26,27)28;1-28-15-5-3-4-12(18(15)19(31)29(2)22(28)32)9-17(30)27-21-26-14(10-34-21)11-6-7-16(13(23)8-11)33-20(24)25;1-30-14-5-3-4-10(16(14)19(33)31(2)21(30)34)8-15(32)29-20-28-13(9-35-20)11-6-7-12(23)17(18(11)24)22(25,26)27;1-30-14-5-3-4-10(16(14)19(33)31(2)21(30)34)8-15(32)29-20-28-13(9-35-20)11-6-7-12(22(25,26)27)18(24)17(11)23;1-29-15-5-3-4-12(18(15)19(32)30(2)21(29)33)9-17(31)28-20-27-14(10-35-20)11-6-7-16(13(23)8-11)34-22(24,25)26;1-26-15-8-3-5-11(17(15)19(29)27(2)21(26)30)9-16(28)25-20-24-14(10-31-20)12-6-4-7-13(22)18(12)23/h3-7,9H,8,10H2,1-2H3,(H,29,30,33);3-8,10,20H,9H2,1-2H3,(H,26,27,30);2*3-7,9H,8H2,1-2H3,(H,28,29,32);3-8,10H,9H2,1-2H3,(H,27,28,31);3-8,10H,9H2,1-2H3,(H,24,25,28)
• InChIKey: GWHAVMIVYQNRBR-UHFFFAOYSA-N
• XLogP: 21.64
• TPSA: 543.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 45
• Rotatable Bonds: 29
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3019.18
LogP ≤ 5	21.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-(2,3-difluorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-(2,3-difluorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide (CID 158385209) is N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-(2,3-difluorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-(2,3-difluorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-(2,3-difluorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide is Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(F)c(OCC(F)(F)F)c(F)c4)cs3)cccc2n(C)c1=O.Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(C(F)(F)F)c(F)c4F)cs3)cccc2n(C)c1=O.Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(F)c(C(F)(F)F)c4F)cs3)cccc2n(C)c1=O.Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(OC(F)(F)F)c(F)c4)cs3)cccc2n(C)c1=O.Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(OC(F)F)c(Cl)c4)cs3)cccc2n(C)c1=O.Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cccc(F)c4F)cs3)cccc2n(C)c1=O.

What is the InChIKey of N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-(2,3-difluorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is GWHAVMIVYQNRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N4O4S.C22H17ClF2N4O4S.2C22H15F5N4O3S.C22H16F4N4O4S.C21H16F2N4O3S/c1-31-16-5-3-4-11(18(16)20(34)32(2)22(31)35)8-17(33)30-21-29-15(9-37-21)12-6-13(24)19(14(25)7-12)36-10-23(26,27)28;1-28-15-5-3-4-12(18(15)19(31)29(2)22(28)32)9-17(30)27-21-26-14(10-34-21)11-6-7-16(13(23)8-11)33-20(24)25;1-30-14-5-3-4-10(16(14)19(33)31(2)21(30)34)8-15(32)29-20-28-13(9-35-20)11-6-7-12(23)17(18(11)24)22(25,26)27;1-30-14-5-3-4-10(16(14)19(33)31(2)21(30)34)8-15(32)29-20-28-13(9-35-20)11-6-7-12(22(25,26)27)18(24)17(11)23;1-29-15-5-3-4-12(18(15)19(32)30(2)21(29)33)9-17(31)28-20-27-14(10-35-20)11-6-7-16(13(23)8-11)34-22(24,25)26;1-26-15-8-3-5-11(17(15)19(29)27(2)21(26)30)9-16(28)25-20-24-14(10-31-20)12-6-4-7-13(22)18(12)23/h3-7,9H,8,10H2,1-2H3,(H,29,30,33);3-8,10,20H,9H2,1-2H3,(H,26,27,30);2*3-7,9H,8H2,1-2H3,(H,28,29,32);3-8,10H,9H2,1-2H3,(H,27,28,31);3-8,10H,9H2,1-2H3,(H,24,25,28).

What are the key properties of N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-(2,3-difluorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide?

N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-(2,3-difluorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 3019.18 g/mol, XLogP of 21.64, 29 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-(2,3-difluorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide;2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 158385209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).