
 CHEMBL334300

 84 87  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL334300

>  <PubChem CID>
10100951

>  <Formula>
C33H38ClN5O6S

>  <Molecular Weight>
668.206000

>  <IUPAC Name>
tert-butyl N-[2-[4-[[3-butyl-1-[2-chloro-5-(propanoylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C33H38ClN5O6S/c1-6-8-13-29-36-39(27-20-24(18-19-26(27)34)35-30(40)7-2)32(42)38(29)21-22-14-16-23(17-15-22)25-11-9-10-12-28(25)46(43,44)37-31(41)45-33(3,4)5/h9-12,14-20H,6-8,13,21H2,1-5H3,(H,35,40)(H,37,41)

>  <InChI Key>
BRBKSPFRJQPDPQ-UHFFFAOYSA-N

