1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methyltriazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

C116H112Cl4F4N28O16 — CID 159767221

About 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methyltriazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methyltriazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (PubChem CID 159767221) has the molecular formula C116H112Cl4F4N28O16 and a molecular weight of 2372.16 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methyltriazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.

Molecular Properties

• Compound Name: 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methyltriazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
• PubChem CID: 159767221
• Molecular Formula: C116H112Cl4F4N28O16
• Molecular Weight: 2372.16 g/mol
• Exact Mass: 2368.75
• IUPAC Name: 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methyltriazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
• SMILES: C=C(Nc1ccc2c(c1)NC(=O)C[C@H](C)CCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)nn1)c1ncc-2[nH]1)OC.C=C(Nc1ccc2c(c1)NC(=O)C[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1)OC.COC(=O)Cc1ccc2c(c1)NC(=O)OCCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)nn1)c1cc-2ccn1.COC(=O)Cc1ccc2c(c1)NC(=O)OCCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1
• InChI: InChI=1S/C30H32ClFN8O3.C29H30ClFN8O3.C29H26ClFN6O5.C28H24ClFN6O5/c1-16-7-5-9-22(37-30(42)28-17(2)40(39-38-28)25-10-6-8-21(31)27(25)32)29-33-15-24(36-29)20-12-11-19(34-18(3)43-4)14-23(20)35-26(41)13-16;1-16-6-4-8-21(36-29(41)24-15-39(38-37-24)25-9-5-7-20(30)27(25)31)28-32-14-23(35-28)19-11-10-18(33-17(2)42-3)13-22(19)34-26(40)12-16;1-16-27(35-36-37(16)24-7-3-5-20(30)26(24)31)28(39)33-21-6-4-12-42-29(40)34-22-13-17(14-25(38)41-2)8-9-19(22)18-10-11-32-23(21)15-18;1-40-25(37)13-16-7-8-18-17-9-10-31-22(14-17)20(5-3-11-41-28(39)33-21(18)12-16)32-27(38)23-15-36(35-34-23)24-6-2-4-19(29)26(24)30/h6,8,10-12,14-16,22,34H,3,5,7,9,13H2,1-2,4H3,(H,33,36)(H,35,41)(H,37,42);5,7,9-11,13-16,21,33H,2,4,6,8,12H2,1,3H3,(H,32,35)(H,34,40)(H,36,41);3,5,7-11,13,15,21H,4,6,12,14H2,1-2H3,(H,33,39)(H,34,40);2,4,6-10,12,14-15,20H,3,5,11,13H2,1H3,(H,32,38)(H,33,39)/t16-,22+;16-,21+;21-;20-/m1100/s1
• InChIKey: NFQQXLVKQCRSKZ-ZZDLPJKPSA-N
• XLogP: 21.12
• TPSA: 552.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2372.16
LogP ≤ 5	21.12
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methyltriazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methyltriazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (CID 159767221) is 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methyltriazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.

What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methyltriazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methyltriazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is C=C(Nc1ccc2c(c1)NC(=O)C[C@H](C)CCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)nn1)c1ncc-2[nH]1)OC.C=C(Nc1ccc2c(c1)NC(=O)C[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1)OC.COC(=O)Cc1ccc2c(c1)NC(=O)OCCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3F)nn1)c1cc-2ccn1.COC(=O)Cc1ccc2c(c1)NC(=O)OCCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1.

What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methyltriazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

The InChIKey is NFQQXLVKQCRSKZ-ZZDLPJKPSA-N. The full InChI is InChI=1S/C30H32ClFN8O3.C29H30ClFN8O3.C29H26ClFN6O5.C28H24ClFN6O5/c1-16-7-5-9-22(37-30(42)28-17(2)40(39-38-28)25-10-6-8-21(31)27(25)32)29-33-15-24(36-29)20-12-11-19(34-18(3)43-4)14-23(20)35-26(41)13-16;1-16-6-4-8-21(36-29(41)24-15-39(38-37-24)25-9-5-7-20(30)27(25)31)28-32-14-23(35-28)19-11-10-18(33-17(2)42-3)13-22(19)34-26(40)12-16;1-16-27(35-36-37(16)24-7-3-5-20(30)26(24)31)28(39)33-21-6-4-12-42-29(40)34-22-13-17(14-25(38)41-2)8-9-19(22)18-10-11-32-23(21)15-18;1-40-25(37)13-16-7-8-18-17-9-10-31-22(14-17)20(5-3-11-41-28(39)33-21(18)12-16)32-27(38)23-15-36(35-34-23)24-6-2-4-19(29)26(24)30/h6,8,10-12,14-16,22,34H,3,5,7,9,13H2,1-2,4H3,(H,33,36)(H,35,41)(H,37,42);5,7,9-11,13-16,21,33H,2,4,6,8,12H2,1,3H3,(H,32,35)(H,34,40)(H,36,41);3,5,7-11,13,15,21H,4,6,12,14H2,1-2H3,(H,33,39)(H,34,40);2,4,6-10,12,14-15,20H,3,5,11,13H2,1H3,(H,32,38)(H,33,39)/t16-,22+;16-,21+;21-;20-/m1100/s1.

What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methyltriazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methyltriazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate has a molecular weight of 2372.16 g/mol, XLogP of 21.12, 22 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]-5-methyltriazole-4-carboxamide;1-(3-chloro-2-fluorophenyl)-N-[(11R,15S)-5-(1-methoxyethenylamino)-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-15-yl]triazole-4-carboxamide;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(14S)-14-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-9-oxo-10-oxa-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is sourced from PubChem (CID 159767221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).