(2S)-2-(4-butoxyphenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-[1-[(E)-hept-3-enyl]pyrazol-4-yl]-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-4-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide

C138H177FN20O22S5 — CID 157103027

About (2S)-2-(4-butoxyphenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-[1-[(E)-hept-3-enyl]pyrazol-4-yl]-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-4-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide

(2S)-2-(4-butoxyphenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-[1-[(E)-hept-3-enyl]pyrazol-4-yl]-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-4-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 157103027) has the molecular formula C138H177FN20O22S5 and a molecular weight of 2647.38 g/mol. Its IUPAC name is (2S)-2-(4-butoxyphenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-[1-[(E)-hept-3-enyl]pyrazol-4-yl]-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-4-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-(4-butoxyphenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-[1-[(E)-hept-3-enyl]pyrazol-4-yl]-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-4-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide
• PubChem CID: 157103027
• Molecular Formula: C138H177FN20O22S5
• Molecular Weight: 2647.38 g/mol
• Exact Mass: 2645.19
• IUPAC Name: (2S)-2-(4-butoxyphenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-[1-[(E)-hept-3-enyl]pyrazol-4-yl]-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-4-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide
• SMILES: CCC/C=C/CCn1cc([C@]2(C)CC(c3ccc4c(c3)CCCC4)=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N2)cn1.CCCCCCOc1ccc([C@]2(C)CC(c3ccn(C4CC4)n3)=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N2)c(F)c1.CCCCCCn1cc([C@]2(C)CC(c3ccc(C)cc3)=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N2)cn1.CCCCCCn1cc([C@]2(C)CC(c3ccc4c(c3)CCCC4)=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N2)cn1.CCCCOc1ccc([C@]2(C)CC(c3ccn(CC4CC4)n3)=C(C(=O)NS(C)(=O)=O)C(=O)N2)cc1
• InChI: InChI=1S/C30H38N4O4S.C29H38N4O4S.C28H35FN4O5S.C26H34N4O4S.C25H32N4O5S/c1-3-4-5-6-9-16-34-20-24(19-31-34)30(2)18-26(23-13-12-21-10-7-8-11-22(21)17-23)27(28(35)32-30)29(36)33-39(37,38)25-14-15-25;1-3-4-5-8-15-33-19-23(18-30-33)29(2)17-25(22-12-11-20-9-6-7-10-21(20)16-22)26(27(34)31-29)28(35)32-38(36,37)24-13-14-24;1-3-4-5-6-15-38-19-9-12-22(23(29)16-19)28(2)17-21(24-13-14-33(31-24)18-7-8-18)25(26(34)30-28)27(35)32-39(36,37)20-10-11-20;1-4-5-6-7-14-30-17-20(16-27-30)26(3)15-22(19-10-8-18(2)9-11-19)23(24(31)28-26)25(32)29-35(33,34)21-12-13-21;1-4-5-14-34-19-10-8-18(9-11-19)25(2)15-20(21-12-13-29(27-21)16-17-6-7-17)22(23(30)26-25)24(31)28-35(3,32)33/h5-6,12-13,17,19-20,25H,3-4,7-11,14-16,18H2,1-2H3,(H,32,35)(H,33,36);11-12,16,18-19,24H,3-10,13-15,17H2,1-2H3,(H,31,34)(H,32,35);9,12-14,16,18,20H,3-8,10-11,15,17H2,1-2H3,(H,30,34)(H,32,35);8-11,16-17,21H,4-7,12-15H2,1-3H3,(H,28,31)(H,29,32);8-13,17H,4-7,14-16H2,1-3H3,(H,26,30)(H,28,31)/b6-5+;;;;/t30-;29-;28-;26-;25-/m00000/s1
• InChIKey: AFZDYVSVOPRLJI-FKOPUWPASA-N
• XLogP: 18.86
• TPSA: 569.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 52
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2647.38
LogP ≤ 5	18.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-butoxyphenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-[1-[(E)-hept-3-enyl]pyrazol-4-yl]-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-4-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide?

The IUPAC name of (2S)-2-(4-butoxyphenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-[1-[(E)-hept-3-enyl]pyrazol-4-yl]-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-4-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide (CID 157103027) is (2S)-2-(4-butoxyphenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-[1-[(E)-hept-3-enyl]pyrazol-4-yl]-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-4-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide.

What is the SMILES notation for (2S)-2-(4-butoxyphenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-[1-[(E)-hept-3-enyl]pyrazol-4-yl]-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-4-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide?

The canonical SMILES for (2S)-2-(4-butoxyphenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-[1-[(E)-hept-3-enyl]pyrazol-4-yl]-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-4-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide is CCC/C=C/CCn1cc([C@]2(C)CC(c3ccc4c(c3)CCCC4)=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N2)cn1.CCCCCCOc1ccc([C@]2(C)CC(c3ccn(C4CC4)n3)=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N2)c(F)c1.CCCCCCn1cc([C@]2(C)CC(c3ccc(C)cc3)=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N2)cn1.CCCCCCn1cc([C@]2(C)CC(c3ccc4c(c3)CCCC4)=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N2)cn1.CCCCOc1ccc([C@]2(C)CC(c3ccn(CC4CC4)n3)=C(C(=O)NS(C)(=O)=O)C(=O)N2)cc1.

What is the InChIKey of (2S)-2-(4-butoxyphenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-[1-[(E)-hept-3-enyl]pyrazol-4-yl]-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-4-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide?

The InChIKey is AFZDYVSVOPRLJI-FKOPUWPASA-N. The full InChI is InChI=1S/C30H38N4O4S.C29H38N4O4S.C28H35FN4O5S.C26H34N4O4S.C25H32N4O5S/c1-3-4-5-6-9-16-34-20-24(19-31-34)30(2)18-26(23-13-12-21-10-7-8-11-22(21)17-23)27(28(35)32-30)29(36)33-39(37,38)25-14-15-25;1-3-4-5-8-15-33-19-23(18-30-33)29(2)17-25(22-12-11-20-9-6-7-10-21(20)16-22)26(27(34)31-29)28(35)32-38(36,37)24-13-14-24;1-3-4-5-6-15-38-19-9-12-22(23(29)16-19)28(2)17-21(24-13-14-33(31-24)18-7-8-18)25(26(34)30-28)27(35)32-39(36,37)20-10-11-20;1-4-5-6-7-14-30-17-20(16-27-30)26(3)15-22(19-10-8-18(2)9-11-19)23(24(31)28-26)25(32)29-35(33,34)21-12-13-21;1-4-5-14-34-19-10-8-18(9-11-19)25(2)15-20(21-12-13-29(27-21)16-17-6-7-17)22(23(30)26-25)24(31)28-35(3,32)33/h5-6,12-13,17,19-20,25H,3-4,7-11,14-16,18H2,1-2H3,(H,32,35)(H,33,36);11-12,16,18-19,24H,3-10,13-15,17H2,1-2H3,(H,31,34)(H,32,35);9,12-14,16,18,20H,3-8,10-11,15,17H2,1-2H3,(H,30,34)(H,32,35);8-11,16-17,21H,4-7,12-15H2,1-3H3,(H,28,31)(H,29,32);8-13,17H,4-7,14-16H2,1-3H3,(H,26,30)(H,28,31)/b6-5+;;;;/t30-;29-;28-;26-;25-/m00000/s1.

What are the key properties of (2S)-2-(4-butoxyphenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-[1-[(E)-hept-3-enyl]pyrazol-4-yl]-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-4-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide?

(2S)-2-(4-butoxyphenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-[1-[(E)-hept-3-enyl]pyrazol-4-yl]-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-4-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 2647.38 g/mol, XLogP of 18.86, 52 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-butoxyphenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-[1-[(E)-hept-3-enyl]pyrazol-4-yl]-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-4-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 157103027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).