3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid

C115H111Br4Cl7N12O30 — CID 173183322

IUPAC3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
SMILESCC(=O)Nc1cc(C)cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)c1.CC(=O)Nc1cc(C)cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)c1.CC(=O)Nc1cc(C)cc(COc2c(Cl)cc(NC(=O)CC(=O)O)cc2Cl)c1.CC(=O)Nc1cc(Cl)cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)c1.CC(=O)Nc1cc(Cl)cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)c1.CC(=O)Nc1cc(Cl)cc(COc2c(Cl)cc(NC(=O)CC(=O)O)cc2Cl)c1
InChIInChI=1S/C21H24N2O5.C20H21ClN2O5.C19H18Br2N2O5.C19H18Cl2N2O5.C18H15Br2ClN2O5.C18H15Cl3N2O5/c1-12-5-16(9-17(6-12)22-15(4)24)11-28-21-13(2)7-18(8-14(21)3)23-19(25)10-20(26)27;1-11-4-16(23-18(25)9-19(26)27)5-12(2)20(11)28-10-14-6-15(21)8-17(7-14)22-13(3)24;2*1-10-3-12(5-13(4-10)22-11(2)24)9-28-19-15(20)6-14(7-16(19)21)23-17(25)8-18(26)27;1-9(24)22-12-3-10(2-11(21)4-12)8-28-18-14(19)5-13(6-15(18)20)23-16(25)7-17(26)27;1-9(24)22-12-3-10(2-11(19)4-12)8-28-18-14(20)5-13(6-15(18)21)23-16(25)7-17(26)27/h5-9H,10-11H2,1-4H3,(H,22,24)(H,23,25)(H,26,27);4-8H,9-10H2,1-3H3,(H,22,24)(H,23,25)(H,26,27);2*3-7H,8-9H2,1-2H3,(H,22,24)(H,23,25)(H,26,27);2*2-6H,7-8H2,1H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyXHJJRJZFZQFRHA-UHFFFAOYSA-N
MW2708.99 g/mol
LogP25.61
Rot. Bonds42

About 3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid

3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid (PubChem CID 173183322) has the molecular formula C115H111Br4Cl7N12O30 and a molecular weight of 2708.99 g/mol. Its IUPAC name is 3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
PubChem CID173183322
Molecular FormulaC115H111Br4Cl7N12O30
Molecular Weight2708.99 g/mol
Exact Mass2700.21
IUPAC Name3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
SMILESCC(=O)Nc1cc(C)cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)c1.CC(=O)Nc1cc(C)cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)c1.CC(=O)Nc1cc(C)cc(COc2c(Cl)cc(NC(=O)CC(=O)O)cc2Cl)c1.CC(=O)Nc1cc(Cl)cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)c1.CC(=O)Nc1cc(Cl)cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)c1.CC(=O)Nc1cc(Cl)cc(COc2c(Cl)cc(NC(=O)CC(=O)O)cc2Cl)c1
InChIInChI=1S/C21H24N2O5.C20H21ClN2O5.C19H18Br2N2O5.C19H18Cl2N2O5.C18H15Br2ClN2O5.C18H15Cl3N2O5/c1-12-5-16(9-17(6-12)22-15(4)24)11-28-21-13(2)7-18(8-14(21)3)23-19(25)10-20(26)27;1-11-4-16(23-18(25)9-19(26)27)5-12(2)20(11)28-10-14-6-15(21)8-17(7-14)22-13(3)24;2*1-10-3-12(5-13(4-10)22-11(2)24)9-28-19-15(20)6-14(7-16(19)21)23-17(25)8-18(26)27;1-9(24)22-12-3-10(2-11(21)4-12)8-28-18-14(19)5-13(6-15(18)20)23-16(25)7-17(26)27;1-9(24)22-12-3-10(2-11(19)4-12)8-28-18-14(20)5-13(6-15(18)21)23-16(25)7-17(26)27/h5-9H,10-11H2,1-4H3,(H,22,24)(H,23,25)(H,26,27);4-8H,9-10H2,1-3H3,(H,22,24)(H,23,25)(H,26,27);2*3-7H,8-9H2,1-2H3,(H,22,24)(H,23,25)(H,26,27);2*2-6H,7-8H2,1H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyXHJJRJZFZQFRHA-UHFFFAOYSA-N
XLogP25.61
TPSA628.38 Ų
H-Bond Donors18
H-Bond Acceptors24
Rotatable Bonds42
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002708.99
LogP ≤ 525.61
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid with MolForge

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Related Compounds

3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 173183312
3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid
CID 87884375
3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69315446
3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69315877
3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69317762
3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid
CID 87883304
3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 69314716
3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 87883363
[2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoate
CID 87883431
2-(2,4-dichloro-6-methylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 1121099
2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 69242740
2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 69246046

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid (CID 173183322) is 3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid is CC(=O)Nc1cc(C)cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)c1.CC(=O)Nc1cc(C)cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)c1.CC(=O)Nc1cc(C)cc(COc2c(Cl)cc(NC(=O)CC(=O)O)cc2Cl)c1.CC(=O)Nc1cc(Cl)cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)c1.CC(=O)Nc1cc(Cl)cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)c1.CC(=O)Nc1cc(Cl)cc(COc2c(Cl)cc(NC(=O)CC(=O)O)cc2Cl)c1.
What is the InChIKey of 3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid?
The InChIKey is XHJJRJZFZQFRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5.C20H21ClN2O5.C19H18Br2N2O5.C19H18Cl2N2O5.C18H15Br2ClN2O5.C18H15Cl3N2O5/c1-12-5-16(9-17(6-12)22-15(4)24)11-28-21-13(2)7-18(8-14(21)3)23-19(25)10-20(26)27;1-11-4-16(23-18(25)9-19(26)27)5-12(2)20(11)28-10-14-6-15(21)8-17(7-14)22-13(3)24;2*1-10-3-12(5-13(4-10)22-11(2)24)9-28-19-15(20)6-14(7-16(19)21)23-17(25)8-18(26)27;1-9(24)22-12-3-10(2-11(21)4-12)8-28-18-14(19)5-13(6-15(18)20)23-16(25)7-17(26)27;1-9(24)22-12-3-10(2-11(19)4-12)8-28-18-14(20)5-13(6-15(18)21)23-16(25)7-17(26)27/h5-9H,10-11H2,1-4H3,(H,22,24)(H,23,25)(H,26,27);4-8H,9-10H2,1-3H3,(H,22,24)(H,23,25)(H,26,27);2*3-7H,8-9H2,1-2H3,(H,22,24)(H,23,25)(H,26,27);2*2-6H,7-8H2,1H3,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid?
3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid has a molecular weight of 2708.99 g/mol, XLogP of 25.61, 42 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid is sourced from PubChem (CID 173183322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).