
 CHEMBL138690

 78 82  0  0  0  0  0  0  0  0999 V2000
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    8.3657   -0.3616    2.2041 H   0  0  0  0  0
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   11.6839   -3.4005   -3.8282 H   0  0  0  0  0
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    8.6191   -5.9667   -2.3162 H   0  0  0  0  0
    6.0869   -6.2306   -1.2524 H   0  0  0  0  0
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    5.2153   10.4724    0.2495 H   0  0  0  0  0
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    3.1974    9.8235   -0.6247 H   0  0  0  0  0
    2.7596    6.1116   -1.1692 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL138690

>  <PubChem CID>
10032858

>  <Formula>
C33H30Cl3N5O6S

>  <Molecular Weight>
731.042000

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

>  <XlogP>
6.9

>  <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)C4=C(C(=CO4)Cl)Cl)C5=C(C=CC(=C5)NC(=O)CC)Cl

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=C(C(=CO4)Cl)Cl)C5=C(C=CC(=C5)NC(=O)CC)Cl

>  <InChI Std. ID>
InChI=1S/C33H30Cl3N5O6S/c1-3-5-10-28-38-41(26-17-22(15-16-24(26)34)37-29(42)4-2)33(44)40(28)18-20-11-13-21(14-12-20)23-8-6-7-9-27(23)48(45,46)39-32(43)31-30(36)25(35)19-47-31/h6-9,11-17,19H,3-5,10,18H2,1-2H3,(H,37,42)(H,39,43)

>  <InChI Key>
CXWPDUZOJKSECX-UHFFFAOYSA-N

