
 CHEMBL320222

 74 78  0  0  0  0  0  0  0  0999 V2000
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    6.7591   -2.5877    0.2570 N   0  0  0  0  0
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    0.3759    4.4749   -0.9539 C   0  0  0  0  0
    1.0786    5.3954   -0.5632 O   0  0  0  0  0
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   -1.1953    6.2195    1.1298 Cl  0  0  0  0  0
   -0.8253    0.2347    3.8601 H   0  0  0  0  0
   -2.4879    1.1264    2.2495 H   0  0  0  0  0
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    7.4017   -0.7050    0.8782 H   0  0  0  0  0
    7.0454   -0.8344   -0.8543 H   0  0  0  0  0
    5.1165   -4.8168   -2.6320 H   0  0  0  0  0
    4.0512   -6.7103   -3.6886 H   0  0  0  0  0
    3.9986   -8.9199   -2.5603 H   0  0  0  0  0
    5.0891   -9.2020   -0.3773 H   0  0  0  0  0
    7.8617   -2.0048    2.6035 H   0  0  0  0  0
    7.8052   -3.6592    3.2029 H   0  0  0  0  0
    5.3692   -3.4698    3.6351 H   0  0  0  0  0
    5.3451   -1.8417    3.0077 H   0  0  0  0  0
    6.8045   -2.7882    5.5177 H   0  0  0  0  0
    5.3186   -1.8566    5.4467 H   0  0  0  0  0
    2.0550    3.3982   -1.2722 H   0  0  0  0  0
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  1  2  2  0  0  0
  1  6  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL320222

>  <PubChem CID>
10372718

>  <Formula>
C33H25ClF6N4O4S

>  <Molecular Weight>
723.087000

>  <IUPAC Name>
2-chloro-N-[2-[4-[[5-oxo-3-(4,4,4-trifluorobutyl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylbenzamide

>  <XlogP>
7.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1=CC=C(C(=C1)C2=CC=C(C=C2)CN3C(=NN(C3=O)C4=CC=CC=C4C(F)(F)F)CCCC(F)(F)F)S(=O)(=O)NC(=O)C5=CC=CC=C5Cl

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C2=CC=C(C=C2)CN3C(=NN(C3=O)C4=CC=CC=C4C(F)(F)F)CCCC(F)(F)F)S(=O)(=O)NC(=O)C5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C33H25ClF6N4O4S/c34-26-11-4-1-9-24(26)30(45)42-49(47,48)28-13-6-2-8-23(28)22-17-15-21(16-18-22)20-43-29(14-7-19-32(35,36)37)41-44(31(43)46)27-12-5-3-10-25(27)33(38,39)40/h1-6,8-13,15-18H,7,14,19-20H2,(H,42,45)

>  <InChI Key>
CBIPYYSLZMYMPZ-UHFFFAOYSA-N

