
 CHEMBL136465

 87 91  0  0  0  0  0  0  0  0999 V2000
    3.2509    0.6864    3.7156 C   0  0  0  0  0
    3.4043    1.2760    2.3222 C   0  0  0  0  0
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    4.4631    7.4307    2.2477 Cl  0  0  0  0  0
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    7.2986    2.0645    2.1476 H   0  0  0  0  0
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    7.6277   -3.5430   -4.5781 H   0  0  0  0  0
    9.6593   -3.5097   -6.0030 H   0  0  0  0  0
   11.4643   -1.9292   -5.5203 H   0  0  0  0  0
   12.2869    0.2836   -1.2786 H   0  0  0  0  0
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   13.2772   -3.9622    2.5110 H   0  0  0  0  0
    5.0611   10.0770    1.6967 H   0  0  0  0  0
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    8.6177   10.9060   -4.3533 H   0  0  0  0  0
    9.7135   12.2965   -4.2851 H   0  0  0  0  0
    8.4984   12.0640   -3.0280 H   0  0  0  0  0
   11.6969   11.0171   -1.3053 H   0  0  0  0  0
   10.3408   12.1441   -1.2268 H   0  0  0  0  0
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   11.9537    9.4516   -3.3508 H   0  0  0  0  0
   11.7543   10.8393   -4.4316 H   0  0  0  0  0
   10.6996    9.4288   -4.5966 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL136465

>  <PubChem CID>
10259395

>  <Formula>
C37H37Cl2N5O5S

>  <Molecular Weight>
734.693000

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

>  <XlogP>
7.8

>  <Hydrogen Bond Donors>
2

>  <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)C(C)(C)C)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)C(C)(C)C)Cl

>  <InChI Std. ID>
InChI=1S/C37H37Cl2N5O5S/c1-5-6-15-33-41-44(31-22-26(20-21-30(31)39)40-35(46)37(2,3)4)36(47)43(33)23-24-16-18-25(19-17-24)27-11-8-10-14-32(27)50(48,49)42-34(45)28-12-7-9-13-29(28)38/h7-14,16-22H,5-6,15,23H2,1-4H3,(H,40,46)(H,42,45)

>  <InChI Key>
CZNBLGOPJCQORX-UHFFFAOYSA-N

