5-amino-2-cyclohexyl-6-nitroisoindole-1,3-dione;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;6-cyclohexyl-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-cyclohexylisoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde

C147H167Cl2I2N29O25 — CID 161017668

About 5-amino-2-cyclohexyl-6-nitroisoindole-1,3-dione;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;6-cyclohexyl-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-cyclohexylisoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde

5-amino-2-cyclohexyl-6-nitroisoindole-1,3-dione;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;6-cyclohexyl-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-cyclohexylisoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde (PubChem CID 161017668) has the molecular formula C147H167Cl2I2N29O25 and a molecular weight of 3064.84 g/mol. Its IUPAC name is 5-amino-2-cyclohexyl-6-nitroisoindole-1,3-dione;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;6-cyclohexyl-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-cyclohexylisoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 5-amino-2-cyclohexyl-6-nitroisoindole-1,3-dione;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;6-cyclohexyl-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-cyclohexylisoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde
• PubChem CID: 161017668
• Molecular Formula: C147H167Cl2I2N29O25
• Molecular Weight: 3064.84 g/mol
• Exact Mass: 3062.02
• IUPAC Name: 5-amino-2-cyclohexyl-6-nitroisoindole-1,3-dione;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;6-cyclohexyl-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-cyclohexylisoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde
• SMILES: CCN(CC)CC.CCN1CCC(N2C(=O)c3cc4nc(-c5c(Cl)cc[nH]c5=O)[nH]c4cc3C2=O)CC1.CCN1CCC(N2C(=O)c3cc4nc(-c5c(NC[C@@H](O)COc6ccc(C)cc6C)cc[nH]c5=O)[nH]c4cc3C2=O)CC1.CCO.COc1nccc(I)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(C1CCCCC1)C3=O.COc1nccc(I)c1C=O.Cc1ccc(OC[C@H](O)CN)c(C)c1.Nc1cc2c(cc1N)C(=O)N(C1CCCCC1)C2=O.Nc1cc2c(cc1[N+](=O)[O-])C(=O)N(C1CCCCC1)C2=O.O=C1c2cc3nc(-c4c(Cl)cc[nH]c4=O)[nH]c3cc2C(=O)N1C1CCNCC1
• InChI: InChI=1S/C32H36N6O5.C21H20ClN5O3.C21H19IN4O3.C19H16ClN5O3.C14H15N3O4.C14H17N3O2.C11H17NO2.C7H6INO2.C6H15N.C2H6O/c1-4-37-11-8-20(9-12-37)38-31(41)22-14-25-26(15-23(22)32(38)42)36-29(35-25)28-24(7-10-33-30(28)40)34-16-21(39)17-43-27-6-5-18(2)13-19(27)3;1-2-26-7-4-11(5-8-26)27-20(29)12-9-15-16(10-13(12)21(27)30)25-18(24-15)17-14(22)3-6-23-19(17)28;1-29-19-17(14(22)7-8-23-19)18-24-15-9-12-13(10-16(15)25-18)21(28)26(20(12)27)11-5-3-2-4-6-11;20-12-3-6-22-17(26)15(12)16-23-13-7-10-11(8-14(13)24-16)19(28)25(18(10)27)9-1-4-21-5-2-9;15-11-6-9-10(7-12(11)17(20)21)14(19)16(13(9)18)8-4-2-1-3-5-8;15-11-6-9-10(7-12(11)16)14(19)17(13(9)18)8-4-2-1-3-5-8;1-8-3-4-11(9(2)5-8)14-7-10(13)6-12;1-11-7-5(4-10)6(8)2-3-9-7;1-4-7(5-2)6-3;1-2-3/h5-7,10,13-15,20-21,39H,4,8-9,11-12,16-17H2,1-3H3,(H,35,36)(H2,33,34,40);3,6,9-11H,2,4-5,7-8H2,1H3,(H,23,28)(H,24,25);7-11H,2-6H2,1H3,(H,24,25);3,6-9,21H,1-2,4-5H2,(H,22,26)(H,23,24);6-8H,1-5,15H2;6-8H,1-5,15-16H2;3-5,10,13H,6-7,12H2,1-2H3;2-4H,1H3;4-6H2,1-3H3;3H,2H2,1H3/t21-;;;;;;10-;;;/m1.....1.../s1
• InChIKey: TXYANZGDYHEPHK-CPZUYEEGSA-N
• XLogP: 19.95
• TPSA: 759.04 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 40
• Rotatable Bonds: 29
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3064.84
LogP ≤ 5	19.95
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-cyclohexyl-6-nitroisoindole-1,3-dione;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;6-cyclohexyl-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-cyclohexylisoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde?

The IUPAC name of 5-amino-2-cyclohexyl-6-nitroisoindole-1,3-dione;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;6-cyclohexyl-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-cyclohexylisoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde (CID 161017668) is 5-amino-2-cyclohexyl-6-nitroisoindole-1,3-dione;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;6-cyclohexyl-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-cyclohexylisoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde.

What is the SMILES notation for 5-amino-2-cyclohexyl-6-nitroisoindole-1,3-dione;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;6-cyclohexyl-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-cyclohexylisoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde?

The canonical SMILES for 5-amino-2-cyclohexyl-6-nitroisoindole-1,3-dione;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;6-cyclohexyl-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-cyclohexylisoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde is CCN(CC)CC.CCN1CCC(N2C(=O)c3cc4nc(-c5c(Cl)cc[nH]c5=O)[nH]c4cc3C2=O)CC1.CCN1CCC(N2C(=O)c3cc4nc(-c5c(NC[C@@H](O)COc6ccc(C)cc6C)cc[nH]c5=O)[nH]c4cc3C2=O)CC1.CCO.COc1nccc(I)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(C1CCCCC1)C3=O.COc1nccc(I)c1C=O.Cc1ccc(OC[C@H](O)CN)c(C)c1.Nc1cc2c(cc1N)C(=O)N(C1CCCCC1)C2=O.Nc1cc2c(cc1[N+](=O)[O-])C(=O)N(C1CCCCC1)C2=O.O=C1c2cc3nc(-c4c(Cl)cc[nH]c4=O)[nH]c3cc2C(=O)N1C1CCNCC1.

What is the InChIKey of 5-amino-2-cyclohexyl-6-nitroisoindole-1,3-dione;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;6-cyclohexyl-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-cyclohexylisoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde?

The InChIKey is TXYANZGDYHEPHK-CPZUYEEGSA-N. The full InChI is InChI=1S/C32H36N6O5.C21H20ClN5O3.C21H19IN4O3.C19H16ClN5O3.C14H15N3O4.C14H17N3O2.C11H17NO2.C7H6INO2.C6H15N.C2H6O/c1-4-37-11-8-20(9-12-37)38-31(41)22-14-25-26(15-23(22)32(38)42)36-29(35-25)28-24(7-10-33-30(28)40)34-16-21(39)17-43-27-6-5-18(2)13-19(27)3;1-2-26-7-4-11(5-8-26)27-20(29)12-9-15-16(10-13(12)21(27)30)25-18(24-15)17-14(22)3-6-23-19(17)28;1-29-19-17(14(22)7-8-23-19)18-24-15-9-12-13(10-16(15)25-18)21(28)26(20(12)27)11-5-3-2-4-6-11;20-12-3-6-22-17(26)15(12)16-23-13-7-10-11(8-14(13)24-16)19(28)25(18(10)27)9-1-4-21-5-2-9;15-11-6-9-10(7-12(11)17(20)21)14(19)16(13(9)18)8-4-2-1-3-5-8;15-11-6-9-10(7-12(11)16)14(19)17(13(9)18)8-4-2-1-3-5-8;1-8-3-4-11(9(2)5-8)14-7-10(13)6-12;1-11-7-5(4-10)6(8)2-3-9-7;1-4-7(5-2)6-3;1-2-3/h5-7,10,13-15,20-21,39H,4,8-9,11-12,16-17H2,1-3H3,(H,35,36)(H2,33,34,40);3,6,9-11H,2,4-5,7-8H2,1H3,(H,23,28)(H,24,25);7-11H,2-6H2,1H3,(H,24,25);3,6-9,21H,1-2,4-5H2,(H,22,26)(H,23,24);6-8H,1-5,15H2;6-8H,1-5,15-16H2;3-5,10,13H,6-7,12H2,1-2H3;2-4H,1H3;4-6H2,1-3H3;3H,2H2,1H3/t21-;;;;;;10-;;;/m1.....1.../s1.

What are the key properties of 5-amino-2-cyclohexyl-6-nitroisoindole-1,3-dione;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;6-cyclohexyl-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-cyclohexylisoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde?

5-amino-2-cyclohexyl-6-nitroisoindole-1,3-dione;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;6-cyclohexyl-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-cyclohexylisoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde has a molecular weight of 3064.84 g/mol, XLogP of 19.95, 29 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-cyclohexyl-6-nitroisoindole-1,3-dione;(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-piperidin-4-yl-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;6-cyclohexyl-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-cyclohexylisoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-(1-ethylpiperidin-4-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;4-iodo-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 161017668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).