About 1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[2-(4-methylphenyl)ethyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(3-methylphenyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[2-(3-fluoro-5-methylphenyl)ethyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-fluoro-3-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione
1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[2-(4-methylphenyl)ethyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(3-methylphenyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[2-(3-fluoro-5-methylphenyl)ethyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-fluoro-3-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 158488434) has the molecular formula C173H196F3N43O24
and a molecular weight of 3318.74 g/mol. Its IUPAC name is 1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[2-(4-methylphenyl)ethyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(3-methylphenyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[2-(3-fluoro-5-methylphenyl)ethyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-fluoro-3-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione.
Frequently Asked Questions
What is the IUPAC name of 1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[2-(4-methylphenyl)ethyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(3-methylphenyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[2-(3-fluoro-5-methylphenyl)ethyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-fluoro-3-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[2-(4-methylphenyl)ethyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(3-methylphenyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[2-(3-fluoro-5-methylphenyl)ethyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-fluoro-3-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione (CID 158488434) is 1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[2-(4-methylphenyl)ethyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(3-methylphenyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[2-(3-fluoro-5-methylphenyl)ethyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-fluoro-3-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[2-(4-methylphenyl)ethyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(3-methylphenyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[2-(3-fluoro-5-methylphenyl)ethyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-fluoro-3-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[2-(4-methylphenyl)ethyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(3-methylphenyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[2-(3-fluoro-5-methylphenyl)ethyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-fluoro-3-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione is Cc1cc(F)cc(CCN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)c1.Cc1ccc(CCN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)cc1.Cc1ccc(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)cc1F.Cc1cccc(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)c1.Cc1cccc(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)c1F.Cc1cccc(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)n1.Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3ccccc3)C(C)(C)C2=O)cn1.Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3ccn(C)n3)C(C)(C)C2=O)cn1.
What is the InChIKey of 1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[2-(4-methylphenyl)ethyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(3-methylphenyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[2-(3-fluoro-5-methylphenyl)ethyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-fluoro-3-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is HIJVXMQLGGDABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3.C23H27N5O3.2C22H24FN5O3.C22H25N5O3.C21H24N6O3.C21H23N5O3.C19H23N7O3/c1-14-8-17(10-18(24)9-14)6-7-28-22(31)29(21(30)23(28,4)5)19-11-25-27(12-19)13-20-15(2)26-32-16(20)3;1-15-6-8-18(9-7-15)10-11-27-22(30)28(21(29)23(27,4)5)19-12-24-26(13-19)14-20-16(2)25-31-17(20)3;1-13-6-7-16(8-19(13)23)10-27-21(30)28(20(29)22(27,4)5)17-9-24-26(11-17)12-18-14(2)25-31-15(18)3;1-13-7-6-8-16(19(13)23)10-27-21(30)28(20(29)22(27,4)5)17-9-24-26(11-17)12-18-14(2)25-31-15(18)3;1-14-7-6-8-17(9-14)11-26-21(29)27(20(28)22(26,4)5)18-10-23-25(12-18)13-19-15(2)24-30-16(19)3;1-13-7-6-8-16(23-13)10-26-20(29)27(19(28)21(26,4)5)17-9-22-25(11-17)12-18-14(2)24-30-15(18)3;1-14-18(15(2)29-23-14)13-24-12-17(10-22-24)26-19(27)21(3,4)25(20(26)28)11-16-8-6-5-7-9-16;1-12-16(13(2)29-22-12)11-24-10-15(8-20-24)26-17(27)19(3,4)25(18(26)28)9-14-6-7-23(5)21-14/h8-12H,6-7,13H2,1-5H3;6-9,12-13H,10-11,14H2,1-5H3;2*6-9,11H,10,12H2,1-5H3;6-10,12H,11,13H2,1-5H3;6-9,11H,10,12H2,1-5H3;5-10,12H,11,13H2,1-4H3;6-8,10H,9,11H2,1-5H3.
What are the key properties of 1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[2-(4-methylphenyl)ethyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(3-methylphenyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[2-(3-fluoro-5-methylphenyl)ethyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-fluoro-3-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione?
1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[2-(4-methylphenyl)ethyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(3-methylphenyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[2-(3-fluoro-5-methylphenyl)ethyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-fluoro-3-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 3318.74 g/mol, XLogP of 26.75, 42 rotatable bonds, 0 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[2-(4-methylphenyl)ethyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(3-methylphenyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-5,5-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[2-(3-fluoro-5-methylphenyl)ethyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2-fluoro-3-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione;3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-fluoro-4-methylphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 158488434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).