4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;4-(4-bromophenyl)-6-chloro-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one;6-chloro-4-(4-isocyanophenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one

C142H87Br2Cl6F3N14O12 — CID 160996228

IUPAC4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;4-(4-bromophenyl)-6-chloro-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one;6-chloro-4-(4-isocyanophenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one
SMILESCc1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1.Cc1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1.O=C(/C=C/c1ccccn1)c1c(-c2ccc(Br)cc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1cncc(F)c1)c1c(-c2ccc(Br)cc2)c2cc(Cl)ccc2[nH]c1=O.[C-]#[N+]c1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1.[C-]#[N+]c1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/C24H13ClFN3O2.C24H16ClFN2O2.C24H14ClN3O2.C24H17ClN2O2.C23H13BrClFN2O2.C23H14BrClN2O2/c1-27-18-6-3-15(4-7-18)22-19-11-16(25)5-8-20(19)29-24(31)23(22)21(30)9-2-14-10-17(26)13-28-12-14;1-14-2-5-16(6-3-14)22-19-11-17(25)7-8-20(19)28-24(30)23(22)21(29)9-4-15-10-18(26)13-27-12-15;1-26-17-8-5-15(6-9-17)22-19-14-16(25)7-11-20(19)28-24(30)23(22)21(29)12-10-18-4-2-3-13-27-18;1-15-5-7-16(8-6-15)22-19-14-17(25)9-11-20(19)27-24(29)23(22)21(28)12-10-18-4-2-3-13-26-18;24-15-4-2-14(3-5-15)21-18-10-16(25)6-7-19(18)28-23(30)22(21)20(29)8-1-13-9-17(26)12-27-11-13;24-15-6-4-14(5-7-15)21-18-13-16(25)8-10-19(18)27-23(29)22(21)20(28)11-9-17-3-1-2-12-26-17/h2-13H,(H,29,31);2-13H,1H3,(H,28,30);2-14H,(H,28,30);2-14H,1H3,(H,27,29);1-12H,(H,28,30);1-13H,(H,27,29)/b9-2+;9-4+;2*12-10+;8-1+;11-9+
InChIKeyTVGYHSKTNFZZHI-ZLBXWRRFSA-N
MW2610.86 g/mol
LogP34.50
Rot. Bonds24

About 4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;4-(4-bromophenyl)-6-chloro-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one;6-chloro-4-(4-isocyanophenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one

4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;4-(4-bromophenyl)-6-chloro-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one;6-chloro-4-(4-isocyanophenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one (PubChem CID 160996228) has the molecular formula C142H87Br2Cl6F3N14O12 and a molecular weight of 2610.86 g/mol. Its IUPAC name is 4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;4-(4-bromophenyl)-6-chloro-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one;6-chloro-4-(4-isocyanophenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;4-(4-bromophenyl)-6-chloro-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one;6-chloro-4-(4-isocyanophenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one
PubChem CID160996228
Molecular FormulaC142H87Br2Cl6F3N14O12
Molecular Weight2610.86 g/mol
Exact Mass2604.31
IUPAC Name4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;4-(4-bromophenyl)-6-chloro-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one;6-chloro-4-(4-isocyanophenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one
SMILESCc1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1.Cc1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1.O=C(/C=C/c1ccccn1)c1c(-c2ccc(Br)cc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1cncc(F)c1)c1c(-c2ccc(Br)cc2)c2cc(Cl)ccc2[nH]c1=O.[C-]#[N+]c1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1.[C-]#[N+]c1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/C24H13ClFN3O2.C24H16ClFN2O2.C24H14ClN3O2.C24H17ClN2O2.C23H13BrClFN2O2.C23H14BrClN2O2/c1-27-18-6-3-15(4-7-18)22-19-11-16(25)5-8-20(19)29-24(31)23(22)21(30)9-2-14-10-17(26)13-28-12-14;1-14-2-5-16(6-3-14)22-19-11-17(25)7-8-20(19)28-24(30)23(22)21(29)9-4-15-10-18(26)13-27-12-15;1-26-17-8-5-15(6-9-17)22-19-14-16(25)7-11-20(19)28-24(30)23(22)21(29)12-10-18-4-2-3-13-27-18;1-15-5-7-16(8-6-15)22-19-14-17(25)9-11-20(19)27-24(29)23(22)21(28)12-10-18-4-2-3-13-26-18;24-15-4-2-14(3-5-15)21-18-10-16(25)6-7-19(18)28-23(30)22(21)20(29)8-1-13-9-17(26)12-27-11-13;24-15-6-4-14(5-7-15)21-18-13-16(25)8-10-19(18)27-23(29)22(21)20(28)11-9-17-3-1-2-12-26-17/h2-13H,(H,29,31);2-13H,1H3,(H,28,30);2-14H,(H,28,30);2-14H,1H3,(H,27,29);1-12H,(H,28,30);1-13H,(H,27,29)/b9-2+;9-4+;2*12-10+;8-1+;11-9+
InChIKeyTVGYHSKTNFZZHI-ZLBXWRRFSA-N
XLogP34.50
TPSA385.64 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002610.86
LogP ≤ 534.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;4-(4-bromophenyl)-6-chloro-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one;6-chloro-4-(4-isocyanophenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;4-(4-bromophenyl)-6-chloro-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one;6-chloro-4-(4-isocyanophenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one?
The IUPAC name of 4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;4-(4-bromophenyl)-6-chloro-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one;6-chloro-4-(4-isocyanophenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one (CID 160996228) is 4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;4-(4-bromophenyl)-6-chloro-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one;6-chloro-4-(4-isocyanophenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;4-(4-bromophenyl)-6-chloro-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one;6-chloro-4-(4-isocyanophenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one?
The canonical SMILES for 4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;4-(4-bromophenyl)-6-chloro-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one;6-chloro-4-(4-isocyanophenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one is Cc1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1.Cc1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1.O=C(/C=C/c1ccccn1)c1c(-c2ccc(Br)cc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1cncc(F)c1)c1c(-c2ccc(Br)cc2)c2cc(Cl)ccc2[nH]c1=O.[C-]#[N+]c1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1.[C-]#[N+]c1ccc(-c2c(C(=O)/C=C/c3cncc(F)c3)c(=O)[nH]c3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;4-(4-bromophenyl)-6-chloro-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one;6-chloro-4-(4-isocyanophenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one?
The InChIKey is TVGYHSKTNFZZHI-ZLBXWRRFSA-N. The full InChI is InChI=1S/C24H13ClFN3O2.C24H16ClFN2O2.C24H14ClN3O2.C24H17ClN2O2.C23H13BrClFN2O2.C23H14BrClN2O2/c1-27-18-6-3-15(4-7-18)22-19-11-16(25)5-8-20(19)29-24(31)23(22)21(30)9-2-14-10-17(26)13-28-12-14;1-14-2-5-16(6-3-14)22-19-11-17(25)7-8-20(19)28-24(30)23(22)21(29)9-4-15-10-18(26)13-27-12-15;1-26-17-8-5-15(6-9-17)22-19-14-16(25)7-11-20(19)28-24(30)23(22)21(29)12-10-18-4-2-3-13-27-18;1-15-5-7-16(8-6-15)22-19-14-17(25)9-11-20(19)27-24(29)23(22)21(28)12-10-18-4-2-3-13-26-18;24-15-4-2-14(3-5-15)21-18-10-16(25)6-7-19(18)28-23(30)22(21)20(29)8-1-13-9-17(26)12-27-11-13;24-15-6-4-14(5-7-15)21-18-13-16(25)8-10-19(18)27-23(29)22(21)20(28)11-9-17-3-1-2-12-26-17/h2-13H,(H,29,31);2-13H,1H3,(H,28,30);2-14H,(H,28,30);2-14H,1H3,(H,27,29);1-12H,(H,28,30);1-13H,(H,27,29)/b9-2+;9-4+;2*12-10+;8-1+;11-9+.
What are the key properties of 4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;4-(4-bromophenyl)-6-chloro-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one;6-chloro-4-(4-isocyanophenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one?
4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;4-(4-bromophenyl)-6-chloro-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one;6-chloro-4-(4-isocyanophenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one has a molecular weight of 2610.86 g/mol, XLogP of 34.50, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;4-(4-bromophenyl)-6-chloro-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-isocyanophenyl)-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one;6-chloro-4-(4-isocyanophenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(4-methylphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one is sourced from PubChem (CID 160996228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).