2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,3,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C144H168F11N7O36 — CID 159508798

About 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,3,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,3,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 159508798) has the molecular formula C144H168F11N7O36 and a molecular weight of 2781.92 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,3,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,3,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
• PubChem CID: 159508798
• Molecular Formula: C144H168F11N7O36
• Molecular Weight: 2781.92 g/mol
• Exact Mass: 2780.14
• IUPAC Name: 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,3,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
• SMILES: COC(=O)[C@H]1c2ccc(OCCCNC(=O)OC(C)(C)C)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3c(F)cc(F)cc3F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3c(F)ccc(C)c3F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3c(F)ccc(F)c3F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cccc(OC(F)(F)F)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)c1ccc(COc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)[C@H]3C(=O)OC)c(OC)c1
• InChI: InChI=1S/C26H31NO8.C24H26F3NO6.C24H27F2NO5.C24H36N2O7.2C23H24F3NO5/c1-26(2,3)35-25(30)27-12-11-16-13-19(9-10-20(16)22(27)24(29)33-6)34-15-18-8-7-17(23(28)32-5)14-21(18)31-4;1-23(2,3)34-22(30)28-11-10-16-13-17(8-9-19(16)20(28)21(29)31-4)32-14-15-6-5-7-18(12-15)33-24(25,26)27;1-14-6-9-19(25)18(20(14)26)13-31-16-7-8-17-15(12-16)10-11-27(21(17)22(28)30-5)23(29)32-24(2,3)4;1-23(2,3)32-21(28)25-12-8-14-31-17-9-10-18-16(15-17)11-13-26(19(18)20(27)30-7)22(29)33-24(4,5)6;1-23(2,3)32-22(29)27-8-7-13-9-15(5-6-16(13)20(27)21(28)30-4)31-12-17-18(25)10-14(24)11-19(17)26;1-23(2,3)32-22(29)27-10-9-13-11-14(5-6-15(13)20(27)21(28)30-4)31-12-16-17(24)7-8-18(25)19(16)26/h7-10,13-14,22H,11-12,15H2,1-6H3;5-9,12-13,20H,10-11,14H2,1-4H3;6-9,12,21H,10-11,13H2,1-5H3;9-10,15,19H,8,11-14H2,1-7H3,(H,25,28);5-6,9-11,20H,7-8,12H2,1-4H3;5-8,11,20H,9-10,12H2,1-4H3/t22-;20-;21-;19-;2*20-/m111111/s1
• InChIKey: MAILSMHGPHUTJN-YVXHUSHXSA-N
• XLogP: 27.47
• TPSA: 473.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2781.92
LogP ≤ 5	27.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,3,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

The IUPAC name of 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,3,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 159508798) is 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,3,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

What is the SMILES notation for 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,3,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

The canonical SMILES for 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,3,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is COC(=O)[C@H]1c2ccc(OCCCNC(=O)OC(C)(C)C)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3c(F)cc(F)cc3F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3c(F)ccc(C)c3F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3c(F)ccc(F)c3F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cccc(OC(F)(F)F)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)c1ccc(COc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)[C@H]3C(=O)OC)c(OC)c1.

What is the InChIKey of 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,3,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

The InChIKey is MAILSMHGPHUTJN-YVXHUSHXSA-N. The full InChI is InChI=1S/C26H31NO8.C24H26F3NO6.C24H27F2NO5.C24H36N2O7.2C23H24F3NO5/c1-26(2,3)35-25(30)27-12-11-16-13-19(9-10-20(16)22(27)24(29)33-6)34-15-18-8-7-17(23(28)32-5)14-21(18)31-4;1-23(2,3)34-22(30)28-11-10-16-13-17(8-9-19(16)20(28)21(29)31-4)32-14-15-6-5-7-18(12-15)33-24(25,26)27;1-14-6-9-19(25)18(20(14)26)13-31-16-7-8-17-15(12-16)10-11-27(21(17)22(28)30-5)23(29)32-24(2,3)4;1-23(2,3)32-21(28)25-12-8-14-31-17-9-10-18-16(15-17)11-13-26(19(18)20(27)30-7)22(29)33-24(4,5)6;1-23(2,3)32-22(29)27-8-7-13-9-15(5-6-16(13)20(27)21(28)30-4)31-12-17-18(25)10-14(24)11-19(17)26;1-23(2,3)32-22(29)27-10-9-13-11-14(5-6-15(13)20(27)21(28)30-4)31-12-16-17(24)7-8-18(25)19(16)26/h7-10,13-14,22H,11-12,15H2,1-6H3;5-9,12-13,20H,10-11,14H2,1-4H3;6-9,12,21H,10-11,13H2,1-5H3;9-10,15,19H,8,11-14H2,1-7H3,(H,25,28);5-6,9-11,20H,7-8,12H2,1-4H3;5-8,11,20H,9-10,12H2,1-4H3/t22-;20-;21-;19-;2*20-/m111111/s1.

What are the key properties of 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,3,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?

2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,3,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 2781.92 g/mol, XLogP of 27.47, 29 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methoxy-4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,3,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,4,6-trifluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 159508798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).