(2S)-3-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(1-methylidene-2H-isoquinolin-7-yl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-[3-(methylsulfamoyl)phenyl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-ylpropanamide

C133H126F10N18O22S6 — CID 160500334

IUPAC(2S)-3-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(1-methylidene-2H-isoquinolin-7-yl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-[3-(methylsulfamoyl)phenyl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-ylpropanamide
SMILESC=C1NC=Cc2ccc(N(C)C(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)NS(=O)(=O)c3ccccc3C)cc21.CNS(=O)(=O)c1cccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)c2ccccc2C)c1.Cc1ccccc1N(C)C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)c1ccccc1C.Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1cc2ccccc2cn1.Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc2ccccc2c1
InChIInChI=1S/C28H26F2N4O4S.C28H25F2N3O4S.C27H24F2N4O4S.C25H26F2N4O6S2.C25H25F2N3O4S/c1-17-6-4-5-7-26(17)39(37,38)33-28(36)32-25(14-19-12-21(29)15-22(30)13-19)27(35)34(3)23-9-8-20-10-11-31-18(2)24(20)16-23;1-18-7-3-6-10-26(18)38(36,37)32-28(35)31-25(15-19-13-22(29)17-23(30)14-19)27(34)33(2)24-12-11-20-8-4-5-9-21(20)16-24;1-17-7-3-6-10-24(17)38(36,37)32-27(35)31-23(13-18-11-21(28)15-22(29)12-18)26(34)33(2)25-14-19-8-4-5-9-20(19)16-30-25;1-16-7-4-5-10-23(16)39(36,37)30-25(33)29-22(13-17-11-18(26)14-19(27)12-17)24(32)31(3)20-8-6-9-21(15-20)38(34,35)28-2;1-16-8-4-6-10-22(16)30(3)24(31)21(14-18-12-19(26)15-20(27)13-18)28-25(32)29-35(33,34)23-11-7-5-9-17(23)2/h4-13,15-16,25,31H,2,14H2,1,3H3,(H2,32,33,36);3-14,16-17,25H,15H2,1-2H3,(H2,31,32,35);3-12,14-16,23H,13H2,1-2H3,(H2,31,32,35);4-12,14-15,22,28H,13H2,1-3H3,(H2,29,30,33);4-13,15,21H,14H2,1-3H3,(H2,28,29,32)/t2*25-;23-;22-;21-/m00000/s1
InChIKeyQRRWTCZIUFKLEZ-JJGYGTRMSA-N
MW2710.96 g/mol
LogP19.14
Rot. Bonds37

About (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(1-methylidene-2H-isoquinolin-7-yl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-[3-(methylsulfamoyl)phenyl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-ylpropanamide

(2S)-3-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(1-methylidene-2H-isoquinolin-7-yl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-[3-(methylsulfamoyl)phenyl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-ylpropanamide (PubChem CID 160500334) has the molecular formula C133H126F10N18O22S6 and a molecular weight of 2710.96 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(1-methylidene-2H-isoquinolin-7-yl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-[3-(methylsulfamoyl)phenyl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(1-methylidene-2H-isoquinolin-7-yl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-[3-(methylsulfamoyl)phenyl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-ylpropanamide
PubChem CID160500334
Molecular FormulaC133H126F10N18O22S6
Molecular Weight2710.96 g/mol
Exact Mass2708.75
IUPAC Name(2S)-3-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(1-methylidene-2H-isoquinolin-7-yl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-[3-(methylsulfamoyl)phenyl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-ylpropanamide
SMILESC=C1NC=Cc2ccc(N(C)C(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)NS(=O)(=O)c3ccccc3C)cc21.CNS(=O)(=O)c1cccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)c2ccccc2C)c1.Cc1ccccc1N(C)C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)c1ccccc1C.Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1cc2ccccc2cn1.Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc2ccccc2c1
InChIInChI=1S/C28H26F2N4O4S.C28H25F2N3O4S.C27H24F2N4O4S.C25H26F2N4O6S2.C25H25F2N3O4S/c1-17-6-4-5-7-26(17)39(37,38)33-28(36)32-25(14-19-12-21(29)15-22(30)13-19)27(35)34(3)23-9-8-20-10-11-31-18(2)24(20)16-23;1-18-7-3-6-10-26(18)38(36,37)32-28(35)31-25(15-19-13-22(29)17-23(30)14-19)27(34)33(2)24-12-11-20-8-4-5-9-21(20)16-24;1-17-7-3-6-10-24(17)38(36,37)32-27(35)31-23(13-18-11-21(28)15-22(29)12-18)26(34)33(2)25-14-19-8-4-5-9-20(19)16-30-25;1-16-7-4-5-10-23(16)39(36,37)30-25(33)29-22(13-17-11-18(26)14-19(27)12-17)24(32)31(3)20-8-6-9-21(15-20)38(34,35)28-2;1-16-8-4-6-10-22(16)30(3)24(31)21(14-18-12-19(26)15-20(27)13-18)28-25(32)29-35(33,34)23-11-7-5-9-17(23)2/h4-13,15-16,25,31H,2,14H2,1,3H3,(H2,32,33,36);3-14,16-17,25H,15H2,1-2H3,(H2,31,32,35);3-12,14-16,23H,13H2,1-2H3,(H2,31,32,35);4-12,14-15,22,28H,13H2,1-3H3,(H2,29,30,33);4-13,15,21H,14H2,1-3H3,(H2,28,29,32)/t2*25-;23-;22-;21-/m00000/s1
InChIKeyQRRWTCZIUFKLEZ-JJGYGTRMSA-N
XLogP19.14
TPSA548.99 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds37
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002710.96
LogP ≤ 519.14
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Analyze (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(1-methylidene-2H-isoquinolin-7-yl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-[3-(methylsulfamoyl)phenyl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(1-methylidene-2H-isoquinolin-7-yl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-[3-(methylsulfamoyl)phenyl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-ylpropanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(1-methylidene-2H-isoquinolin-7-yl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-[3-(methylsulfamoyl)phenyl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-ylpropanamide (CID 160500334) is (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(1-methylidene-2H-isoquinolin-7-yl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-[3-(methylsulfamoyl)phenyl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-ylpropanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(1-methylidene-2H-isoquinolin-7-yl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-[3-(methylsulfamoyl)phenyl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-ylpropanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(1-methylidene-2H-isoquinolin-7-yl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-[3-(methylsulfamoyl)phenyl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-ylpropanamide is C=C1NC=Cc2ccc(N(C)C(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)NS(=O)(=O)c3ccccc3C)cc21.CNS(=O)(=O)c1cccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)NS(=O)(=O)c2ccccc2C)c1.Cc1ccccc1N(C)C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)c1ccccc1C.Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1cc2ccccc2cn1.Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc2ccccc2c1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(1-methylidene-2H-isoquinolin-7-yl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-[3-(methylsulfamoyl)phenyl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-ylpropanamide?
The InChIKey is QRRWTCZIUFKLEZ-JJGYGTRMSA-N. The full InChI is InChI=1S/C28H26F2N4O4S.C28H25F2N3O4S.C27H24F2N4O4S.C25H26F2N4O6S2.C25H25F2N3O4S/c1-17-6-4-5-7-26(17)39(37,38)33-28(36)32-25(14-19-12-21(29)15-22(30)13-19)27(35)34(3)23-9-8-20-10-11-31-18(2)24(20)16-23;1-18-7-3-6-10-26(18)38(36,37)32-28(35)31-25(15-19-13-22(29)17-23(30)14-19)27(34)33(2)24-12-11-20-8-4-5-9-21(20)16-24;1-17-7-3-6-10-24(17)38(36,37)32-27(35)31-23(13-18-11-21(28)15-22(29)12-18)26(34)33(2)25-14-19-8-4-5-9-20(19)16-30-25;1-16-7-4-5-10-23(16)39(36,37)30-25(33)29-22(13-17-11-18(26)14-19(27)12-17)24(32)31(3)20-8-6-9-21(15-20)38(34,35)28-2;1-16-8-4-6-10-22(16)30(3)24(31)21(14-18-12-19(26)15-20(27)13-18)28-25(32)29-35(33,34)23-11-7-5-9-17(23)2/h4-13,15-16,25,31H,2,14H2,1,3H3,(H2,32,33,36);3-14,16-17,25H,15H2,1-2H3,(H2,31,32,35);3-12,14-16,23H,13H2,1-2H3,(H2,31,32,35);4-12,14-15,22,28H,13H2,1-3H3,(H2,29,30,33);4-13,15,21H,14H2,1-3H3,(H2,28,29,32)/t2*25-;23-;22-;21-/m00000/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(1-methylidene-2H-isoquinolin-7-yl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-[3-(methylsulfamoyl)phenyl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-ylpropanamide?
(2S)-3-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(1-methylidene-2H-isoquinolin-7-yl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-[3-(methylsulfamoyl)phenyl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-ylpropanamide has a molecular weight of 2710.96 g/mol, XLogP of 19.14, 37 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-N-isoquinolin-3-yl-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(1-methylidene-2H-isoquinolin-7-yl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-N-(2-methylphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-[3-(methylsulfamoyl)phenyl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-ylpropanamide is sourced from PubChem (CID 160500334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).