(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one;(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one;2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one

C90H76Cl6F3N9O17S3 — CID 159406331

IUPAC(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one;(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one;2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one
SMILESCn1cc(C(=O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)C3(O)c2ccc(Cl)cc2)cn1.Cn1cc(C(=O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)[C@@]3(OCC2(O)CC2)c2ccc(Cl)cc2)cn1.Cn1cc(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)[C@@]3(OCC2(O)CC2)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C32H30Cl2FN3O6S.C31H26Cl2FN3O6S.C27H20Cl2FN3O5S/c1-30(40,22-15-36-37(2)17-22)21-12-25-28(26(35)13-21)32(44-18-31(41)10-11-31,20-5-8-23(33)9-6-20)38(29(25)39)16-19-4-7-24(34)14-27(19)45(3,42)43;1-36-15-20(14-35-36)28(38)19-11-24-27(25(34)12-19)31(43-17-30(40)9-10-30,21-4-7-22(32)8-5-21)37(29(24)39)16-18-3-6-23(33)13-26(18)44(2,41)42;1-32-13-17(12-31-32)25(34)16-9-21-24(22(30)10-16)27(36,18-4-7-19(28)8-5-18)33(26(21)35)14-15-3-6-20(29)11-23(15)39(2,37)38/h4-9,12-15,17,40-41H,10-11,16,18H2,1-3H3;3-8,11-15,40H,9-10,16-17H2,1-2H3;3-13,36H,14H2,1-2H3/t30?,32-;31-;/m11./s1
InChIKeyLNZQAHPGDIVAHB-MTHUIPLWSA-N
MW1921.56 g/mol
LogP14.17
Rot. Bonds24

About (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one;(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one;2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one

(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one;(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one;2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one (PubChem CID 159406331) has the molecular formula C90H76Cl6F3N9O17S3 and a molecular weight of 1921.56 g/mol. Its IUPAC name is (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one;(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one;2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one.

Molecular Properties

Compound Name(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one;(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one;2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one
PubChem CID159406331
Molecular FormulaC90H76Cl6F3N9O17S3
Molecular Weight1921.56 g/mol
Exact Mass1917.26
IUPAC Name(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one;(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one;2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one
SMILESCn1cc(C(=O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)C3(O)c2ccc(Cl)cc2)cn1.Cn1cc(C(=O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)[C@@]3(OCC2(O)CC2)c2ccc(Cl)cc2)cn1.Cn1cc(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)[C@@]3(OCC2(O)CC2)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C32H30Cl2FN3O6S.C31H26Cl2FN3O6S.C27H20Cl2FN3O5S/c1-30(40,22-15-36-37(2)17-22)21-12-25-28(26(35)13-21)32(44-18-31(41)10-11-31,20-5-8-23(33)9-6-20)38(29(25)39)16-19-4-7-24(34)14-27(19)45(3,42)43;1-36-15-20(14-35-36)28(38)19-11-24-27(25(34)12-19)31(43-17-30(40)9-10-30,21-4-7-22(32)8-5-21)37(29(24)39)16-18-3-6-23(33)13-26(18)44(2,41)42;1-32-13-17(12-31-32)25(34)16-9-21-24(22(30)10-16)27(36,18-4-7-19(28)8-5-18)33(26(21)35)14-15-3-6-20(29)11-23(15)39(2,37)38/h4-9,12-15,17,40-41H,10-11,16,18H2,1-3H3;3-8,11-15,40H,9-10,16-17H2,1-2H3;3-13,36H,14H2,1-2H3/t30?,32-;31-;/m11./s1
InChIKeyLNZQAHPGDIVAHB-MTHUIPLWSA-N
XLogP14.17
TPSA350.33 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001921.56
LogP ≤ 514.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one;(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one;2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one with MolForge

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Related Compounds

(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one
CID 135281493
(3R)-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]isoindol-1-one
CID 137497974
(3R)-2-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-methoxyisoindol-1-one
CID 135282963
(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[(2R)-2-hydroxy-1-methoxypropan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 154732976
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylimidazol-4-yl)ethyl]isoindol-1-one
CID 135282939
6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one;6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-hydroxyisoindol-1-one;6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[(1-methylcyclopropyl)methoxy]isoindol-1-one;(3R)-3-[[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-ethylpyrazole-4-carbonyl)-4-fluoroisoindol-1-one;(3R)-3-[[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[1-(1-ethylpyrazol-4-yl)-1-hydroxyethyl]-4-fluoroisoindol-1-one;3-[[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[hydroxy-[methoxy(methyl)amino]methyl]isoindol-1-one;(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[1-(1-ethylpyrazol-4-yl)-1-hydroxyethyl]-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]isoindol-1-one
CID 164950035
6-bromo-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxyisoindol-1-one
CID 135281646
1-[[(1R)-1-(4-chlorophenyl)-7-fluoro-2-[(5-fluoro-2-pyridinyl)methyl]-5-(1-methylpyrazole-4-carbonyl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
CID 137498029
3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(2-hydroxyethoxy)-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one
CID 137498101
1-[[(1R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
CID 154732994
6-[[1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 137497981
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1R)-1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 156800865

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one;(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one;2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one?
The IUPAC name of (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one;(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one;2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one (CID 159406331) is (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one;(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one;2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one.
What is the SMILES notation for (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one;(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one;2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one?
The canonical SMILES for (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one;(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one;2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one is Cn1cc(C(=O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)C3(O)c2ccc(Cl)cc2)cn1.Cn1cc(C(=O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)[C@@]3(OCC2(O)CC2)c2ccc(Cl)cc2)cn1.Cn1cc(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)[C@@]3(OCC2(O)CC2)c2ccc(Cl)cc2)cn1.
What is the InChIKey of (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one;(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one;2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one?
The InChIKey is LNZQAHPGDIVAHB-MTHUIPLWSA-N. The full InChI is InChI=1S/C32H30Cl2FN3O6S.C31H26Cl2FN3O6S.C27H20Cl2FN3O5S/c1-30(40,22-15-36-37(2)17-22)21-12-25-28(26(35)13-21)32(44-18-31(41)10-11-31,20-5-8-23(33)9-6-20)38(29(25)39)16-19-4-7-24(34)14-27(19)45(3,42)43;1-36-15-20(14-35-36)28(38)19-11-24-27(25(34)12-19)31(43-17-30(40)9-10-30,21-4-7-22(32)8-5-21)37(29(24)39)16-18-3-6-23(33)13-26(18)44(2,41)42;1-32-13-17(12-31-32)25(34)16-9-21-24(22(30)10-16)27(36,18-4-7-19(28)8-5-18)33(26(21)35)14-15-3-6-20(29)11-23(15)39(2,37)38/h4-9,12-15,17,40-41H,10-11,16,18H2,1-3H3;3-8,11-15,40H,9-10,16-17H2,1-2H3;3-13,36H,14H2,1-2H3/t30?,32-;31-;/m11./s1.
What are the key properties of (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one;(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one;2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one?
(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one;(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one;2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one has a molecular weight of 1921.56 g/mol, XLogP of 14.17, 24 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one;(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-[(1-hydroxycyclopropyl)methoxy]-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one;2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxy-6-(1-methylpyrazole-4-carbonyl)isoindol-1-one is sourced from PubChem (CID 159406331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).