3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate;3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate;[2-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-[3-(4-hexylphenoxy)propyl]phenyl]methyl 2-methylprop-2-enoate

C204H244F2N8O40 — CID 160695936

About 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate;3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate;[2-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-[3-(4-hexylphenoxy)propyl]phenyl]methyl 2-methylprop-2-enoate

3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate;3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate;[2-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-[3-(4-hexylphenoxy)propyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 160695936) has the molecular formula C204H244F2N8O40 and a molecular weight of 3486.21 g/mol. Its IUPAC name is 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate;3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate;[2-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-[3-(4-hexylphenoxy)propyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate;3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate;[2-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-[3-(4-hexylphenoxy)propyl]phenyl]methyl 2-methylprop-2-enoate
• PubChem CID: 160695936
• Molecular Formula: C204H244F2N8O40
• Molecular Weight: 3486.21 g/mol
• Exact Mass: 3483.73
• IUPAC Name: 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate;3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate;[2-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-[3-(4-hexylphenoxy)propyl]phenyl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3c(F)cc(-c4ccc(C5CCC(CCCCC)CC5)cc4)cc3F)cc2CC)ccc1OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)C(=C)C.C=C(C)C(=O)OCCCc1cc(-c2ccc(OC(=O)C3CCC(CCCCC)CC3)cc2)ccc1OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)C(=C)C.C=C(C)C(=O)OCCCc1cc(-c2ccc(OCC3CCC(C4CCC(CCCCC)CC4)CC3)cc2)ccc1OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)C(=C)C.C=C(C)C(=O)OCc1cc(CCCOc2ccc(CCCCCC)cc2)ccc1-c1ccc(OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)C(=C)C)cc1
• InChI: InChI=1S/C59H66F2N2O9.C52H68N2O10.C47H54N2O10.C46H56N2O11/c1-7-9-10-12-41-14-16-43(17-15-41)44-18-20-45(21-19-44)49-33-51(60)56(52(61)34-49)48-22-24-50(42(8-2)31-48)46-23-25-53(47(32-46)13-11-30-68-57(66)39(3)4)69-35-59(36-70-54(64)26-28-62,37-71-55(65)27-29-63)38-72-58(67)40(5)6;1-6-7-8-10-39-12-16-41(17-13-39)42-18-14-40(15-19-42)32-60-46-23-20-43(21-24-46)44-22-25-47(45(31-44)11-9-30-59-50(57)37(2)3)61-33-52(34-62-48(55)26-28-53,35-63-49(56)27-29-54)36-64-51(58)38(4)5;1-6-7-8-9-11-36-13-18-40(19-14-36)54-27-10-12-37-15-22-42(39(28-37)29-55-45(52)34(2)3)38-16-20-41(21-17-38)56-30-47(31-57-43(50)23-25-48,32-58-44(51)24-26-49)33-59-46(53)35(4)5;1-6-7-8-10-34-12-14-36(15-13-34)45(53)59-39-19-16-35(17-20-39)37-18-21-40(38(27-37)11-9-26-54-43(51)32(2)3)55-28-46(29-56-41(49)22-24-47,30-57-42(50)23-25-48)31-58-44(52)33(4)5/h18-25,31-34,41,43H,3,5,7-17,26-27,30,35-38H2,1-2,4,6H3;20-25,31,39-42H,2,4,6-19,26-27,30,32-36H2,1,3,5H3;13-22,28H,2,4,6-12,23-24,27,29-33H2,1,3,5H3;16-21,27,34,36H,2,4,6-15,22-23,26,28-31H2,1,3,5H3
• InChIKey: RPZOXEAIRJQTDV-UHFFFAOYSA-N
• XLogP: 39.81
• TPSA: 692.80 Ų
• H-Bond Acceptors: 48
• Rotatable Bonds: 102
• Heavy Atoms: 254
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3486.21
LogP ≤ 5	39.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate;3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate;[2-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-[3-(4-hexylphenoxy)propyl]phenyl]methyl 2-methylprop-2-enoate?

The IUPAC name of 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate;3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate;[2-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-[3-(4-hexylphenoxy)propyl]phenyl]methyl 2-methylprop-2-enoate (CID 160695936) is 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate;3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate;[2-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-[3-(4-hexylphenoxy)propyl]phenyl]methyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate;3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate;[2-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-[3-(4-hexylphenoxy)propyl]phenyl]methyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate;3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate;[2-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-[3-(4-hexylphenoxy)propyl]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3c(F)cc(-c4ccc(C5CCC(CCCCC)CC5)cc4)cc3F)cc2CC)ccc1OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)C(=C)C.C=C(C)C(=O)OCCCc1cc(-c2ccc(OC(=O)C3CCC(CCCCC)CC3)cc2)ccc1OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)C(=C)C.C=C(C)C(=O)OCCCc1cc(-c2ccc(OCC3CCC(C4CCC(CCCCC)CC4)CC3)cc2)ccc1OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)C(=C)C.C=C(C)C(=O)OCc1cc(CCCOc2ccc(CCCCCC)cc2)ccc1-c1ccc(OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)C(=C)C)cc1.

What is the InChIKey of 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate;3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate;[2-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-[3-(4-hexylphenoxy)propyl]phenyl]methyl 2-methylprop-2-enoate?

The InChIKey is RPZOXEAIRJQTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66F2N2O9.C52H68N2O10.C47H54N2O10.C46H56N2O11/c1-7-9-10-12-41-14-16-43(17-15-41)44-18-20-45(21-19-44)49-33-51(60)56(52(61)34-49)48-22-24-50(42(8-2)31-48)46-23-25-53(47(32-46)13-11-30-68-57(66)39(3)4)69-35-59(36-70-54(64)26-28-62,37-71-55(65)27-29-63)38-72-58(67)40(5)6;1-6-7-8-10-39-12-16-41(17-13-39)42-18-14-40(15-19-42)32-60-46-23-20-43(21-24-46)44-22-25-47(45(31-44)11-9-30-59-50(57)37(2)3)61-33-52(34-62-48(55)26-28-53,35-63-49(56)27-29-54)36-64-51(58)38(4)5;1-6-7-8-9-11-36-13-18-40(19-14-36)54-27-10-12-37-15-22-42(39(28-37)29-55-45(52)34(2)3)38-16-20-41(21-17-38)56-30-47(31-57-43(50)23-25-48,32-58-44(51)24-26-49)33-59-46(53)35(4)5;1-6-7-8-10-34-12-14-36(15-13-34)45(53)59-39-19-16-35(17-20-39)37-18-21-40(38(27-37)11-9-26-54-43(51)32(2)3)55-28-46(29-56-41(49)22-24-47,30-57-42(50)23-25-48)31-58-44(52)33(4)5/h18-25,31-34,41,43H,3,5,7-17,26-27,30,35-38H2,1-2,4,6H3;20-25,31,39-42H,2,4,6-19,26-27,30,32-36H2,1,3,5H3;13-22,28H,2,4,6-12,23-24,27,29-33H2,1,3,5H3;16-21,27,34,36H,2,4,6-15,22-23,26,28-31H2,1,3,5H3.

What are the key properties of 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate;3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate;[2-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-[3-(4-hexylphenoxy)propyl]phenyl]methyl 2-methylprop-2-enoate?

3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate;3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate;[2-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-[3-(4-hexylphenoxy)propyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 3486.21 g/mol, XLogP of 39.81, 102 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate;[4-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate;3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate;[2-[4-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-[3-(4-hexylphenoxy)propyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 160695936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).