(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-methylbutyl)benzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]furan-2-carboxamide

C133H133ClN24O14S2 — CID 159705694

IUPAC(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-methylbutyl)benzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]furan-2-carboxamide
SMILESCC(C)CCNC(=O)c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CCNC(=O)Nc3ccccc3)c2)N=C1N.CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3cc(CO)ccn3)cs2)N=C1N.CN1C(=O)C[C@](c2cccs2)(C2CC2)N=C1N.COc1cncc(-c2coc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C28H30N4O2.C27H22N4O3.C26H26ClN5O2.C24H22N4O3S.C16H18N4O3.C12H15N3OS/c1-20(2)16-17-30-25(33)22-11-9-10-21(18-22)19-32-26(34)28(31-27(32)29,23-12-5-3-6-13-23)24-14-7-4-8-15-24;28-26-30-27(20-8-3-1-4-9-20,21-10-5-2-6-11-21)25(33)31(26)18-19-13-15-22(16-14-19)29-24(32)23-12-7-17-34-23;1-26(23(33)32(2)24(28)31-26)19-8-6-7-18(15-19)22-16-20(27)12-11-17(22)13-14-29-25(34)30-21-9-4-3-5-10-21;1-24(20-11-17(13-32-20)18-9-14(12-29)5-7-26-18)21(22(30)28(2)23(25)27-24)16-3-4-19-15(10-16)6-8-31-19;1-16(6-14(21)20(2)15(17)19-16)13-5-11(9-23-13)10-4-12(22-3)8-18-7-10;1-15-10(16)7-12(8-4-5-8,14-11(15)13)9-3-2-6-17-9/h3-15,18,20H,16-17,19H2,1-2H3,(H2,29,31)(H,30,33);1-17H,18H2,(H2,28,30)(H,29,32);3-12,15-16H,13-14H2,1-2H3,(H2,28,31)(H2,29,30,34);3-11,13,21,29H,12H2,1-2H3,(H2,25,27);4-5,7-9H,6H2,1-3H3,(H2,17,19);2-3,6,8H,4-5,7H2,1H3,(H2,13,14)/t;;;21?,24-;16-;12-/m...101/s1
InChIKeyMYEILHCECUIWAF-FRENUSINSA-N
MW2391.27 g/mol
LogP19.68
Rot. Bonds29

About (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-methylbutyl)benzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]furan-2-carboxamide

(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-methylbutyl)benzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]furan-2-carboxamide (PubChem CID 159705694) has the molecular formula C133H133ClN24O14S2 and a molecular weight of 2391.27 g/mol. Its IUPAC name is (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-methylbutyl)benzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-methylbutyl)benzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]furan-2-carboxamide
PubChem CID159705694
Molecular FormulaC133H133ClN24O14S2
Molecular Weight2391.27 g/mol
Exact Mass2388.96
IUPAC Name(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-methylbutyl)benzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]furan-2-carboxamide
SMILESCC(C)CCNC(=O)c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CCNC(=O)Nc3ccccc3)c2)N=C1N.CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3cc(CO)ccn3)cs2)N=C1N.CN1C(=O)C[C@](c2cccs2)(C2CC2)N=C1N.COc1cncc(-c2coc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C28H30N4O2.C27H22N4O3.C26H26ClN5O2.C24H22N4O3S.C16H18N4O3.C12H15N3OS/c1-20(2)16-17-30-25(33)22-11-9-10-21(18-22)19-32-26(34)28(31-27(32)29,23-12-5-3-6-13-23)24-14-7-4-8-15-24;28-26-30-27(20-8-3-1-4-9-20,21-10-5-2-6-11-21)25(33)31(26)18-19-13-15-22(16-14-19)29-24(32)23-12-7-17-34-23;1-26(23(33)32(2)24(28)31-26)19-8-6-7-18(15-19)22-16-20(27)12-11-17(22)13-14-29-25(34)30-21-9-4-3-5-10-21;1-24(20-11-17(13-32-20)18-9-14(12-29)5-7-26-18)21(22(30)28(2)23(25)27-24)16-3-4-19-15(10-16)6-8-31-19;1-16(6-14(21)20(2)15(17)19-16)13-5-11(9-23-13)10-4-12(22-3)8-18-7-10;1-15-10(16)7-12(8-4-5-8,14-11(15)13)9-3-2-6-17-9/h3-15,18,20H,16-17,19H2,1-2H3,(H2,29,31)(H,30,33);1-17H,18H2,(H2,28,30)(H,29,32);3-12,15-16H,13-14H2,1-2H3,(H2,28,31)(H2,29,30,34);3-11,13,21,29H,12H2,1-2H3,(H2,25,27);4-5,7-9H,6H2,1-3H3,(H2,17,19);2-3,6,8H,4-5,7H2,1H3,(H2,13,14)/t;;;21?,24-;16-;12-/m...101/s1
InChIKeyMYEILHCECUIWAF-FRENUSINSA-N
XLogP19.68
TPSA546.13 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds29
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002391.27
LogP ≤ 519.68
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Analyze (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-methylbutyl)benzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-methylbutyl)benzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]furan-2-carboxamide?
The IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-methylbutyl)benzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]furan-2-carboxamide (CID 159705694) is (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-methylbutyl)benzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-methylbutyl)benzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-methylbutyl)benzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]furan-2-carboxamide is CC(C)CCNC(=O)c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CCNC(=O)Nc3ccccc3)c2)N=C1N.CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3cc(CO)ccn3)cs2)N=C1N.CN1C(=O)C[C@](c2cccs2)(C2CC2)N=C1N.COc1cncc(-c2coc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(NC(=O)c2ccco2)cc1.
What is the InChIKey of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-methylbutyl)benzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]furan-2-carboxamide?
The InChIKey is MYEILHCECUIWAF-FRENUSINSA-N. The full InChI is InChI=1S/C28H30N4O2.C27H22N4O3.C26H26ClN5O2.C24H22N4O3S.C16H18N4O3.C12H15N3OS/c1-20(2)16-17-30-25(33)22-11-9-10-21(18-22)19-32-26(34)28(31-27(32)29,23-12-5-3-6-13-23)24-14-7-4-8-15-24;28-26-30-27(20-8-3-1-4-9-20,21-10-5-2-6-11-21)25(33)31(26)18-19-13-15-22(16-14-19)29-24(32)23-12-7-17-34-23;1-26(23(33)32(2)24(28)31-26)19-8-6-7-18(15-19)22-16-20(27)12-11-17(22)13-14-29-25(34)30-21-9-4-3-5-10-21;1-24(20-11-17(13-32-20)18-9-14(12-29)5-7-26-18)21(22(30)28(2)23(25)27-24)16-3-4-19-15(10-16)6-8-31-19;1-16(6-14(21)20(2)15(17)19-16)13-5-11(9-23-13)10-4-12(22-3)8-18-7-10;1-15-10(16)7-12(8-4-5-8,14-11(15)13)9-3-2-6-17-9/h3-15,18,20H,16-17,19H2,1-2H3,(H2,29,31)(H,30,33);1-17H,18H2,(H2,28,30)(H,29,32);3-12,15-16H,13-14H2,1-2H3,(H2,28,31)(H2,29,30,34);3-11,13,21,29H,12H2,1-2H3,(H2,25,27);4-5,7-9H,6H2,1-3H3,(H2,17,19);2-3,6,8H,4-5,7H2,1H3,(H2,13,14)/t;;;21?,24-;16-;12-/m...101/s1.
What are the key properties of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-methylbutyl)benzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]furan-2-carboxamide?
(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-methylbutyl)benzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]furan-2-carboxamide has a molecular weight of 2391.27 g/mol, XLogP of 19.68, 29 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-[4-(hydroxymethyl)-2-pyridinyl]thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-cyclopropyl-3-methyl-6-thiophen-2-yl-5H-pyrimidin-4-one;1-[2-[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]ethyl]-3-phenylurea;(6S)-2-amino-6-[4-(5-methoxy-3-pyridinyl)furan-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-methylbutyl)benzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 159705694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).