
 CHEMBL139452

 86 90  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL139452

>  <PubChem CID>
10259411

>  <Formula>
C36H36Cl2N6O5S

>  <Molecular Weight>
735.681000

>  <IUPAC Name>
N-[2-[4-[[3-butyl-1-[2-chloro-5-(propylcarbamoylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <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=CC(=C5)NC(=O)NCCC)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=CC(=C5)NC(=O)NCCC)Cl

>  <InChI Std. ID>
InChI=1S/C36H36Cl2N6O5S/c1-3-5-14-33-41-44(31-22-26(19-20-30(31)38)40-35(46)39-21-4-2)36(47)43(33)23-24-15-17-25(18-16-24)27-10-7-9-13-32(27)50(48,49)42-34(45)28-11-6-8-12-29(28)37/h6-13,15-20,22H,3-5,14,21,23H2,1-2H3,(H,42,45)(H2,39,40,46)

>  <InChI Key>
BOTYMCYSWSMARZ-UHFFFAOYSA-N

