4-[(1R)-2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-1-[2-(4-acetylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[3,3-dimethyl-1-[2-(4-methylphenyl)acetyl]-5-[2-(1-methylpiperidin-4-yl)ethoxy]-1,4-dihydroisoquinolin-2-yl]prop-2-en-1-one;4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid;ethyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoate

C155H162Cl4F3N21O18 — CID 160897404

About 4-[(1R)-2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-1-[2-(4-acetylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[3,3-dimethyl-1-[2-(4-methylphenyl)acetyl]-5-[2-(1-methylpiperidin-4-yl)ethoxy]-1,4-dihydroisoquinolin-2-yl]prop-2-en-1-one;4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid;ethyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoate

4-[(1R)-2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-1-[2-(4-acetylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[3,3-dimethyl-1-[2-(4-methylphenyl)acetyl]-5-[2-(1-methylpiperidin-4-yl)ethoxy]-1,4-dihydroisoquinolin-2-yl]prop-2-en-1-one;4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid;ethyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoate (PubChem CID 160897404) has the molecular formula C155H162Cl4F3N21O18 and a molecular weight of 2805.94 g/mol. Its IUPAC name is 4-[(1R)-2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-1-[2-(4-acetylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[3,3-dimethyl-1-[2-(4-methylphenyl)acetyl]-5-[2-(1-methylpiperidin-4-yl)ethoxy]-1,4-dihydroisoquinolin-2-yl]prop-2-en-1-one;4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid;ethyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoate.

Molecular Properties

• Compound Name: 4-[(1R)-2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-1-[2-(4-acetylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[3,3-dimethyl-1-[2-(4-methylphenyl)acetyl]-5-[2-(1-methylpiperidin-4-yl)ethoxy]-1,4-dihydroisoquinolin-2-yl]prop-2-en-1-one;4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid;ethyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoate
• PubChem CID: 160897404
• Molecular Formula: C155H162Cl4F3N21O18
• Molecular Weight: 2805.94 g/mol
• Exact Mass: 2802.11
• IUPAC Name: 4-[(1R)-2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-1-[2-(4-acetylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[3,3-dimethyl-1-[2-(4-methylphenyl)acetyl]-5-[2-(1-methylpiperidin-4-yl)ethoxy]-1,4-dihydroisoquinolin-2-yl]prop-2-en-1-one;4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid;ethyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoate
• SMILES: CC(=O)c1ccc(CC(=O)[C@H]2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CCN2C(=O)/C=C/c2c(C(C)=O)ccc(Cl)c2F)cc1.CC1(C)Cc2c(OCCC3CCNCC3)cccc2C(C(=O)Cc2ccc(C(=O)O)cc2)N1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1.CCOC(=O)c1ccc(CC(=O)C2c3cccc(OCCC4CCNCC4)c3CC(C)(C)N2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.Cc1ccc(CC(=O)C2c3cccc(OCCC4CCN(C)CC4)c3CC(C)(C)N2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
• InChI: InChI=1S/C41H39ClFN3O5.C39H42ClFN6O5.C38H42ClFN6O3.C37H39ClN6O5/c1-25(47)28-10-8-27(9-11-28)24-37(49)40-35-7-5-6-32(29-12-14-30(15-13-29)41(51)44-21-23-45(3)4)33(35)20-22-46(40)38(50)19-17-34-31(26(2)48)16-18-36(42)39(34)43;1-4-51-38(50)27-10-8-26(9-11-27)22-33(48)37-28-6-5-7-34(52-21-18-25-16-19-42-20-17-25)30(28)23-39(2,3)47(37)35(49)15-12-29-32(46-24-43-44-45-46)14-13-31(40)36(29)41;1-25-8-10-27(11-9-25)22-33(47)37-28-6-5-7-34(49-21-18-26-16-19-44(4)20-17-26)30(28)23-38(2,3)46(37)35(48)15-12-29-32(45-24-41-42-43-45)14-13-31(39)36(29)40;1-37(2)22-30-29(4-3-5-33(30)49-19-16-24-14-17-39-18-15-24)35(32(45)20-25-6-8-26(9-7-25)36(47)48)44(37)34(46)13-10-27-21-28(38)11-12-31(27)43-23-40-41-42-43/h5-19,40H,20-24H2,1-4H3,(H,44,51);5-15,24-25,37,42H,4,16-23H2,1-3H3;5-15,24,26,37H,16-23H2,1-4H3;3-13,21,23-24,35,39H,14-20,22H2,1-2H3,(H,47,48)/b19-17+;2*15-12+;13-10+/t40-;;;/m1.../s1
• InChIKey: SPBBAGQWAICFJK-CNSVSRRBSA-N
• XLogP: 25.04
• TPSA: 465.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 45
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2805.94
LogP ≤ 5	25.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-1-[2-(4-acetylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[3,3-dimethyl-1-[2-(4-methylphenyl)acetyl]-5-[2-(1-methylpiperidin-4-yl)ethoxy]-1,4-dihydroisoquinolin-2-yl]prop-2-en-1-one;4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid;ethyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoate?

The IUPAC name of 4-[(1R)-2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-1-[2-(4-acetylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[3,3-dimethyl-1-[2-(4-methylphenyl)acetyl]-5-[2-(1-methylpiperidin-4-yl)ethoxy]-1,4-dihydroisoquinolin-2-yl]prop-2-en-1-one;4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid;ethyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoate (CID 160897404) is 4-[(1R)-2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-1-[2-(4-acetylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[3,3-dimethyl-1-[2-(4-methylphenyl)acetyl]-5-[2-(1-methylpiperidin-4-yl)ethoxy]-1,4-dihydroisoquinolin-2-yl]prop-2-en-1-one;4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid;ethyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoate.

What is the SMILES notation for 4-[(1R)-2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-1-[2-(4-acetylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[3,3-dimethyl-1-[2-(4-methylphenyl)acetyl]-5-[2-(1-methylpiperidin-4-yl)ethoxy]-1,4-dihydroisoquinolin-2-yl]prop-2-en-1-one;4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid;ethyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoate?

The canonical SMILES for 4-[(1R)-2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-1-[2-(4-acetylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[3,3-dimethyl-1-[2-(4-methylphenyl)acetyl]-5-[2-(1-methylpiperidin-4-yl)ethoxy]-1,4-dihydroisoquinolin-2-yl]prop-2-en-1-one;4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid;ethyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoate is CC(=O)c1ccc(CC(=O)[C@H]2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CCN2C(=O)/C=C/c2c(C(C)=O)ccc(Cl)c2F)cc1.CC1(C)Cc2c(OCCC3CCNCC3)cccc2C(C(=O)Cc2ccc(C(=O)O)cc2)N1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1.CCOC(=O)c1ccc(CC(=O)C2c3cccc(OCCC4CCNCC4)c3CC(C)(C)N2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.Cc1ccc(CC(=O)C2c3cccc(OCCC4CCN(C)CC4)c3CC(C)(C)N2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.

What is the InChIKey of 4-[(1R)-2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-1-[2-(4-acetylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[3,3-dimethyl-1-[2-(4-methylphenyl)acetyl]-5-[2-(1-methylpiperidin-4-yl)ethoxy]-1,4-dihydroisoquinolin-2-yl]prop-2-en-1-one;4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid;ethyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoate?

The InChIKey is SPBBAGQWAICFJK-CNSVSRRBSA-N. The full InChI is InChI=1S/C41H39ClFN3O5.C39H42ClFN6O5.C38H42ClFN6O3.C37H39ClN6O5/c1-25(47)28-10-8-27(9-11-28)24-37(49)40-35-7-5-6-32(29-12-14-30(15-13-29)41(51)44-21-23-45(3)4)33(35)20-22-46(40)38(50)19-17-34-31(26(2)48)16-18-36(42)39(34)43;1-4-51-38(50)27-10-8-26(9-11-27)22-33(48)37-28-6-5-7-34(52-21-18-25-16-19-42-20-17-25)30(28)23-39(2,3)47(37)35(49)15-12-29-32(46-24-43-44-45-46)14-13-31(40)36(29)41;1-25-8-10-27(11-9-25)22-33(47)37-28-6-5-7-34(49-21-18-26-16-19-44(4)20-17-26)30(28)23-38(2,3)46(37)35(48)15-12-29-32(45-24-41-42-43-45)14-13-31(39)36(29)40;1-37(2)22-30-29(4-3-5-33(30)49-19-16-24-14-17-39-18-15-24)35(32(45)20-25-6-8-26(9-7-25)36(47)48)44(37)34(46)13-10-27-21-28(38)11-12-31(27)43-23-40-41-42-43/h5-19,40H,20-24H2,1-4H3,(H,44,51);5-15,24-25,37,42H,4,16-23H2,1-3H3;5-15,24,26,37H,16-23H2,1-4H3;3-13,21,23-24,35,39H,14-20,22H2,1-2H3,(H,47,48)/b19-17+;2*15-12+;13-10+/t40-;;;/m1.../s1.

What are the key properties of 4-[(1R)-2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-1-[2-(4-acetylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[3,3-dimethyl-1-[2-(4-methylphenyl)acetyl]-5-[2-(1-methylpiperidin-4-yl)ethoxy]-1,4-dihydroisoquinolin-2-yl]prop-2-en-1-one;4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid;ethyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoate?

4-[(1R)-2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-1-[2-(4-acetylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[3,3-dimethyl-1-[2-(4-methylphenyl)acetyl]-5-[2-(1-methylpiperidin-4-yl)ethoxy]-1,4-dihydroisoquinolin-2-yl]prop-2-en-1-one;4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid;ethyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoate has a molecular weight of 2805.94 g/mol, XLogP of 25.04, 45 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-2-[(E)-3-(6-acetyl-3-chloro-2-fluorophenyl)prop-2-enoyl]-1-[2-(4-acetylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[3,3-dimethyl-1-[2-(4-methylphenyl)acetyl]-5-[2-(1-methylpiperidin-4-yl)ethoxy]-1,4-dihydroisoquinolin-2-yl]prop-2-en-1-one;4-[2-[2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid;ethyl 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-(2-piperidin-4-ylethoxy)-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoate is sourced from PubChem (CID 160897404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).