
 CHEMBL337588

 80 84  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL337588

>  <PubChem CID>
9987311

>  <Formula>
C35H32Cl2N4O6S

>  <Molecular Weight>
707.623000

>  <IUPAC Name>
ethyl 4-[3-butyl-4-[[4-[2-[(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]-5-oxo-1,2,4-triazol-1-yl]-3-chlorobenzoate

>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=CC=CC=C4Cl)C5=C(C=C(C=C5)C(=O)OCC)Cl

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=CC=CC=C4Cl)C5=C(C=C(C=C5)C(=O)OCC)Cl

>  <InChI Std. ID>
InChI=1S/C35H32Cl2N4O6S/c1-3-5-14-32-38-41(30-20-19-25(21-29(30)37)34(43)47-4-2)35(44)40(32)22-23-15-17-24(18-16-23)26-10-7-9-13-31(26)48(45,46)39-33(42)27-11-6-8-12-28(27)36/h6-13,15-21H,3-5,14,22H2,1-2H3,(H,39,42)

>  <InChI Key>
CRLZFHPTTUYING-UHFFFAOYSA-N

