2-bromo-6-ethyl-N,N-dimethylpyridine-4-carboxamide;tetrakis(3-cyclopropyl-N,1-dimethylpyrazol-5-amine);4-(2,4-dimethylfuran-3-yl)-N-methylpyridin-2-amine;N,N-dimethyl-2-(methylamino)-6-propan-2-ylpyridine-4-carboxamide;N,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-2-amine;N,6-dimethyl-4-(1-methyltetrazol-5-yl)pyridin-2-amine;2-ethyl-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;2-ethyl-N,N-dimethyl-4-propan-2-yl-1,3-thiazole-5-carboxamide;[1-ethyl-4-(methylamino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2-methoxy-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;[2-(methylamino)-4-pyridinyl]-morpholin-4-ylmethanone;methyl 2-bromo-6-ethylpyridine-4-carboxylate;methyl 2-ethyl-6-methylpyridine-4-carboxylate

C159H229Br2N45O15S — CID 157085956

About 2-bromo-6-ethyl-N,N-dimethylpyridine-4-carboxamide;tetrakis(3-cyclopropyl-N,1-dimethylpyrazol-5-amine);4-(2,4-dimethylfuran-3-yl)-N-methylpyridin-2-amine;N,N-dimethyl-2-(methylamino)-6-propan-2-ylpyridine-4-carboxamide;N,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-2-amine;N,6-dimethyl-4-(1-methyltetrazol-5-yl)pyridin-2-amine;2-ethyl-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;2-ethyl-N,N-dimethyl-4-propan-2-yl-1,3-thiazole-5-carboxamide;[1-ethyl-4-(methylamino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2-methoxy-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;[2-(methylamino)-4-pyridinyl]-morpholin-4-ylmethanone;methyl 2-bromo-6-ethylpyridine-4-carboxylate;methyl 2-ethyl-6-methylpyridine-4-carboxylate

2-bromo-6-ethyl-N,N-dimethylpyridine-4-carboxamide;tetrakis(3-cyclopropyl-N,1-dimethylpyrazol-5-amine);4-(2,4-dimethylfuran-3-yl)-N-methylpyridin-2-amine;N,N-dimethyl-2-(methylamino)-6-propan-2-ylpyridine-4-carboxamide;N,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-2-amine;N,6-dimethyl-4-(1-methyltetrazol-5-yl)pyridin-2-amine;2-ethyl-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;2-ethyl-N,N-dimethyl-4-propan-2-yl-1,3-thiazole-5-carboxamide;[1-ethyl-4-(methylamino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2-methoxy-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;[2-(methylamino)-4-pyridinyl]-morpholin-4-ylmethanone;methyl 2-bromo-6-ethylpyridine-4-carboxylate;methyl 2-ethyl-6-methylpyridine-4-carboxylate (PubChem CID 157085956) has the molecular formula C159H229Br2N45O15S and a molecular weight of 3202.76 g/mol. Its IUPAC name is 2-bromo-6-ethyl-N,N-dimethylpyridine-4-carboxamide;tetrakis(3-cyclopropyl-N,1-dimethylpyrazol-5-amine);4-(2,4-dimethylfuran-3-yl)-N-methylpyridin-2-amine;N,N-dimethyl-2-(methylamino)-6-propan-2-ylpyridine-4-carboxamide;N,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-2-amine;N,6-dimethyl-4-(1-methyltetrazol-5-yl)pyridin-2-amine;2-ethyl-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;2-ethyl-N,N-dimethyl-4-propan-2-yl-1,3-thiazole-5-carboxamide;[1-ethyl-4-(methylamino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2-methoxy-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;[2-(methylamino)-4-pyridinyl]-morpholin-4-ylmethanone;methyl 2-bromo-6-ethylpyridine-4-carboxylate;methyl 2-ethyl-6-methylpyridine-4-carboxylate.

Molecular Properties

• Compound Name: 2-bromo-6-ethyl-N,N-dimethylpyridine-4-carboxamide;tetrakis(3-cyclopropyl-N,1-dimethylpyrazol-5-amine);4-(2,4-dimethylfuran-3-yl)-N-methylpyridin-2-amine;N,N-dimethyl-2-(methylamino)-6-propan-2-ylpyridine-4-carboxamide;N,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-2-amine;N,6-dimethyl-4-(1-methyltetrazol-5-yl)pyridin-2-amine;2-ethyl-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;2-ethyl-N,N-dimethyl-4-propan-2-yl-1,3-thiazole-5-carboxamide;[1-ethyl-4-(methylamino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2-methoxy-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;[2-(methylamino)-4-pyridinyl]-morpholin-4-ylmethanone;methyl 2-bromo-6-ethylpyridine-4-carboxylate;methyl 2-ethyl-6-methylpyridine-4-carboxylate
• PubChem CID: 157085956
• Molecular Formula: C159H229Br2N45O15S
• Molecular Weight: 3202.76 g/mol
• Exact Mass: 3198.66
• IUPAC Name: 2-bromo-6-ethyl-N,N-dimethylpyridine-4-carboxamide;tetrakis(3-cyclopropyl-N,1-dimethylpyrazol-5-amine);4-(2,4-dimethylfuran-3-yl)-N-methylpyridin-2-amine;N,N-dimethyl-2-(methylamino)-6-propan-2-ylpyridine-4-carboxamide;N,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-2-amine;N,6-dimethyl-4-(1-methyltetrazol-5-yl)pyridin-2-amine;2-ethyl-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;2-ethyl-N,N-dimethyl-4-propan-2-yl-1,3-thiazole-5-carboxamide;[1-ethyl-4-(methylamino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2-methoxy-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;[2-(methylamino)-4-pyridinyl]-morpholin-4-ylmethanone;methyl 2-bromo-6-ethylpyridine-4-carboxylate;methyl 2-ethyl-6-methylpyridine-4-carboxylate
• SMILES: CCc1cc(C(=O)N(C)C)cc(Br)n1.CCc1cc(C(=O)N(C)C)cc(NC)n1.CCc1cc(C(=O)OC)cc(Br)n1.CCc1cc(C(=O)OC)cc(C)n1.CCc1nc(C(C)C)c(C(=O)N(C)C)s1.CCn1cc(NC)cc1C(=O)N1CCCC1.CNc1cc(-c2c(C)coc2C)ccn1.CNc1cc(-c2nnnn2C)cc(C)n1.CNc1cc(-c2noc(C)n2)cc(C)n1.CNc1cc(C(=O)N(C)C)cc(C(C)C)n1.CNc1cc(C(=O)N(C)C)cc(OC)n1.CNc1cc(C(=O)N2CCOCC2)ccn1.CNc1cc(C2CC2)nn1C.CNc1cc(C2CC2)nn1C.CNc1cc(C2CC2)nn1C.CNc1cc(C2CC2)nn1C
• InChI: InChI=1S/2C12H19N3O.C12H14N2O.C11H15N3O2.C11H17N3O.C11H18N2OS.C10H13BrN2O.C10H12N4O.C10H15N3O2.C10H13NO2.C9H10BrNO2.C9H12N6.4C8H13N3/c1-3-14-9-10(13-2)8-11(14)12(16)15-6-4-5-7-15;1-8(2)10-6-9(12(16)15(4)5)7-11(13-3)14-10;1-8-7-15-9(2)12(8)10-4-5-14-11(6-10)13-3;1-12-10-8-9(2-3-13-10)11(15)14-4-6-16-7-5-14;1-5-9-6-8(11(15)14(3)4)7-10(12-2)13-9;1-6-8-12-9(7(2)3)10(15-8)11(14)13(4)5;1-4-8-5-7(6-9(11)12-8)10(14)13(2)3;1-6-4-8(5-9(11-3)12-6)10-13-7(2)15-14-10;1-11-8-5-7(10(14)13(2)3)6-9(12-8)15-4;1-4-9-6-8(10(12)13-3)5-7(2)11-9;1-3-7-4-6(9(12)13-2)5-8(10)11-7;1-6-4-7(5-8(10-2)11-6)9-12-13-14-15(9)3;4*1-9-8-5-7(6-3-4-6)10-11(8)2/h8-9,13H,3-7H2,1-2H3;6-8H,1-5H3,(H,13,14);4-7H,1-3H3,(H,13,14);2-3,8H,4-7H2,1H3,(H,12,13);6-7H,5H2,1-4H3,(H,12,13);7H,6H2,1-5H3;5-6H,4H2,1-3H3;4-5H,1-3H3,(H,11,12);5-6H,1-4H3,(H,11,12);5-6H,4H2,1-3H3;4-5H,3H2,1-2H3;4-5H,1-3H3,(H,10,11);4*5-6,9H,3-4H2,1-2H3
• InChIKey: AEBXXTOCSOUMBE-UHFFFAOYSA-N
• XLogP: 25.89
• TPSA: 671.25 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 54
• Rotatable Bonds: 37
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3202.76
LogP ≤ 5	25.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-ethyl-N,N-dimethylpyridine-4-carboxamide;tetrakis(3-cyclopropyl-N,1-dimethylpyrazol-5-amine);4-(2,4-dimethylfuran-3-yl)-N-methylpyridin-2-amine;N,N-dimethyl-2-(methylamino)-6-propan-2-ylpyridine-4-carboxamide;N,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-2-amine;N,6-dimethyl-4-(1-methyltetrazol-5-yl)pyridin-2-amine;2-ethyl-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;2-ethyl-N,N-dimethyl-4-propan-2-yl-1,3-thiazole-5-carboxamide;[1-ethyl-4-(methylamino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2-methoxy-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;[2-(methylamino)-4-pyridinyl]-morpholin-4-ylmethanone;methyl 2-bromo-6-ethylpyridine-4-carboxylate;methyl 2-ethyl-6-methylpyridine-4-carboxylate?

The IUPAC name of 2-bromo-6-ethyl-N,N-dimethylpyridine-4-carboxamide;tetrakis(3-cyclopropyl-N,1-dimethylpyrazol-5-amine);4-(2,4-dimethylfuran-3-yl)-N-methylpyridin-2-amine;N,N-dimethyl-2-(methylamino)-6-propan-2-ylpyridine-4-carboxamide;N,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-2-amine;N,6-dimethyl-4-(1-methyltetrazol-5-yl)pyridin-2-amine;2-ethyl-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;2-ethyl-N,N-dimethyl-4-propan-2-yl-1,3-thiazole-5-carboxamide;[1-ethyl-4-(methylamino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2-methoxy-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;[2-(methylamino)-4-pyridinyl]-morpholin-4-ylmethanone;methyl 2-bromo-6-ethylpyridine-4-carboxylate;methyl 2-ethyl-6-methylpyridine-4-carboxylate (CID 157085956) is 2-bromo-6-ethyl-N,N-dimethylpyridine-4-carboxamide;tetrakis(3-cyclopropyl-N,1-dimethylpyrazol-5-amine);4-(2,4-dimethylfuran-3-yl)-N-methylpyridin-2-amine;N,N-dimethyl-2-(methylamino)-6-propan-2-ylpyridine-4-carboxamide;N,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-2-amine;N,6-dimethyl-4-(1-methyltetrazol-5-yl)pyridin-2-amine;2-ethyl-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;2-ethyl-N,N-dimethyl-4-propan-2-yl-1,3-thiazole-5-carboxamide;[1-ethyl-4-(methylamino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2-methoxy-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;[2-(methylamino)-4-pyridinyl]-morpholin-4-ylmethanone;methyl 2-bromo-6-ethylpyridine-4-carboxylate;methyl 2-ethyl-6-methylpyridine-4-carboxylate.

What is the SMILES notation for 2-bromo-6-ethyl-N,N-dimethylpyridine-4-carboxamide;tetrakis(3-cyclopropyl-N,1-dimethylpyrazol-5-amine);4-(2,4-dimethylfuran-3-yl)-N-methylpyridin-2-amine;N,N-dimethyl-2-(methylamino)-6-propan-2-ylpyridine-4-carboxamide;N,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-2-amine;N,6-dimethyl-4-(1-methyltetrazol-5-yl)pyridin-2-amine;2-ethyl-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;2-ethyl-N,N-dimethyl-4-propan-2-yl-1,3-thiazole-5-carboxamide;[1-ethyl-4-(methylamino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2-methoxy-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;[2-(methylamino)-4-pyridinyl]-morpholin-4-ylmethanone;methyl 2-bromo-6-ethylpyridine-4-carboxylate;methyl 2-ethyl-6-methylpyridine-4-carboxylate?

The canonical SMILES for 2-bromo-6-ethyl-N,N-dimethylpyridine-4-carboxamide;tetrakis(3-cyclopropyl-N,1-dimethylpyrazol-5-amine);4-(2,4-dimethylfuran-3-yl)-N-methylpyridin-2-amine;N,N-dimethyl-2-(methylamino)-6-propan-2-ylpyridine-4-carboxamide;N,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-2-amine;N,6-dimethyl-4-(1-methyltetrazol-5-yl)pyridin-2-amine;2-ethyl-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;2-ethyl-N,N-dimethyl-4-propan-2-yl-1,3-thiazole-5-carboxamide;[1-ethyl-4-(methylamino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2-methoxy-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;[2-(methylamino)-4-pyridinyl]-morpholin-4-ylmethanone;methyl 2-bromo-6-ethylpyridine-4-carboxylate;methyl 2-ethyl-6-methylpyridine-4-carboxylate is CCc1cc(C(=O)N(C)C)cc(Br)n1.CCc1cc(C(=O)N(C)C)cc(NC)n1.CCc1cc(C(=O)OC)cc(Br)n1.CCc1cc(C(=O)OC)cc(C)n1.CCc1nc(C(C)C)c(C(=O)N(C)C)s1.CCn1cc(NC)cc1C(=O)N1CCCC1.CNc1cc(-c2c(C)coc2C)ccn1.CNc1cc(-c2nnnn2C)cc(C)n1.CNc1cc(-c2noc(C)n2)cc(C)n1.CNc1cc(C(=O)N(C)C)cc(C(C)C)n1.CNc1cc(C(=O)N(C)C)cc(OC)n1.CNc1cc(C(=O)N2CCOCC2)ccn1.CNc1cc(C2CC2)nn1C.CNc1cc(C2CC2)nn1C.CNc1cc(C2CC2)nn1C.CNc1cc(C2CC2)nn1C.

What is the InChIKey of 2-bromo-6-ethyl-N,N-dimethylpyridine-4-carboxamide;tetrakis(3-cyclopropyl-N,1-dimethylpyrazol-5-amine);4-(2,4-dimethylfuran-3-yl)-N-methylpyridin-2-amine;N,N-dimethyl-2-(methylamino)-6-propan-2-ylpyridine-4-carboxamide;N,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-2-amine;N,6-dimethyl-4-(1-methyltetrazol-5-yl)pyridin-2-amine;2-ethyl-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;2-ethyl-N,N-dimethyl-4-propan-2-yl-1,3-thiazole-5-carboxamide;[1-ethyl-4-(methylamino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2-methoxy-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;[2-(methylamino)-4-pyridinyl]-morpholin-4-ylmethanone;methyl 2-bromo-6-ethylpyridine-4-carboxylate;methyl 2-ethyl-6-methylpyridine-4-carboxylate?

The InChIKey is AEBXXTOCSOUMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H19N3O.C12H14N2O.C11H15N3O2.C11H17N3O.C11H18N2OS.C10H13BrN2O.C10H12N4O.C10H15N3O2.C10H13NO2.C9H10BrNO2.C9H12N6.4C8H13N3/c1-3-14-9-10(13-2)8-11(14)12(16)15-6-4-5-7-15;1-8(2)10-6-9(12(16)15(4)5)7-11(13-3)14-10;1-8-7-15-9(2)12(8)10-4-5-14-11(6-10)13-3;1-12-10-8-9(2-3-13-10)11(15)14-4-6-16-7-5-14;1-5-9-6-8(11(15)14(3)4)7-10(12-2)13-9;1-6-8-12-9(7(2)3)10(15-8)11(14)13(4)5;1-4-8-5-7(6-9(11)12-8)10(14)13(2)3;1-6-4-8(5-9(11-3)12-6)10-13-7(2)15-14-10;1-11-8-5-7(10(14)13(2)3)6-9(12-8)15-4;1-4-9-6-8(10(12)13-3)5-7(2)11-9;1-3-7-4-6(9(12)13-2)5-8(10)11-7;1-6-4-7(5-8(10-2)11-6)9-12-13-14-15(9)3;4*1-9-8-5-7(6-3-4-6)10-11(8)2/h8-9,13H,3-7H2,1-2H3;6-8H,1-5H3,(H,13,14);4-7H,1-3H3,(H,13,14);2-3,8H,4-7H2,1H3,(H,12,13);6-7H,5H2,1-4H3,(H,12,13);7H,6H2,1-5H3;5-6H,4H2,1-3H3;4-5H,1-3H3,(H,11,12);5-6H,1-4H3,(H,11,12);5-6H,4H2,1-3H3;4-5H,3H2,1-2H3;4-5H,1-3H3,(H,10,11);4*5-6,9H,3-4H2,1-2H3.

What are the key properties of 2-bromo-6-ethyl-N,N-dimethylpyridine-4-carboxamide;tetrakis(3-cyclopropyl-N,1-dimethylpyrazol-5-amine);4-(2,4-dimethylfuran-3-yl)-N-methylpyridin-2-amine;N,N-dimethyl-2-(methylamino)-6-propan-2-ylpyridine-4-carboxamide;N,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-2-amine;N,6-dimethyl-4-(1-methyltetrazol-5-yl)pyridin-2-amine;2-ethyl-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;2-ethyl-N,N-dimethyl-4-propan-2-yl-1,3-thiazole-5-carboxamide;[1-ethyl-4-(methylamino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2-methoxy-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;[2-(methylamino)-4-pyridinyl]-morpholin-4-ylmethanone;methyl 2-bromo-6-ethylpyridine-4-carboxylate;methyl 2-ethyl-6-methylpyridine-4-carboxylate?

2-bromo-6-ethyl-N,N-dimethylpyridine-4-carboxamide;tetrakis(3-cyclopropyl-N,1-dimethylpyrazol-5-amine);4-(2,4-dimethylfuran-3-yl)-N-methylpyridin-2-amine;N,N-dimethyl-2-(methylamino)-6-propan-2-ylpyridine-4-carboxamide;N,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-2-amine;N,6-dimethyl-4-(1-methyltetrazol-5-yl)pyridin-2-amine;2-ethyl-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;2-ethyl-N,N-dimethyl-4-propan-2-yl-1,3-thiazole-5-carboxamide;[1-ethyl-4-(methylamino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2-methoxy-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;[2-(methylamino)-4-pyridinyl]-morpholin-4-ylmethanone;methyl 2-bromo-6-ethylpyridine-4-carboxylate;methyl 2-ethyl-6-methylpyridine-4-carboxylate has a molecular weight of 3202.76 g/mol, XLogP of 25.89, 37 rotatable bonds, 12 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-ethyl-N,N-dimethylpyridine-4-carboxamide;tetrakis(3-cyclopropyl-N,1-dimethylpyrazol-5-amine);4-(2,4-dimethylfuran-3-yl)-N-methylpyridin-2-amine;N,N-dimethyl-2-(methylamino)-6-propan-2-ylpyridine-4-carboxamide;N,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-2-amine;N,6-dimethyl-4-(1-methyltetrazol-5-yl)pyridin-2-amine;2-ethyl-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;2-ethyl-N,N-dimethyl-4-propan-2-yl-1,3-thiazole-5-carboxamide;[1-ethyl-4-(methylamino)pyrrol-2-yl]-pyrrolidin-1-ylmethanone;2-methoxy-N,N-dimethyl-6-(methylamino)pyridine-4-carboxamide;[2-(methylamino)-4-pyridinyl]-morpholin-4-ylmethanone;methyl 2-bromo-6-ethylpyridine-4-carboxylate;methyl 2-ethyl-6-methylpyridine-4-carboxylate is sourced from PubChem (CID 157085956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).