
 MLS002635606

 45 48  0  0  0  0  0  0  0  0999 V2000
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    0.7291   -0.3473   -2.5061 C   0  0  0  0  0
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    2.9923   -0.6634   -3.3346 C   0  0  0  0  0
    2.4854   -0.9682   -4.5974 C   0  0  0  0  0
    2.7649    0.0199   -0.6752 S   0  0  0  0  0
    3.7850    1.0358   -0.8963 O   0  0  0  0  0
    1.6481    0.3456    0.1920 O   0  0  0  0  0
    3.5347   -1.4818   -0.2016 C   0  0  0  0  0
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    4.9132   -1.7049   -0.4979 C   0  0  0  0  0
    5.5415   -2.8409   -0.7492 N   0  0  0  0  0
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    0.7159   -1.1932   -5.8040 H   0  0  0  0  0
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    4.0691   -0.6586   -3.1850 H   0  0  0  0  0
    3.1645   -1.2054   -5.4134 H   0  0  0  0  0
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    1.6767   -1.7079    2.6579 H   0  0  0  0  0
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    7.7878   -4.3931   -1.4880 H   0  0  0  0  0
   10.0153   -3.3430   -1.9016 H   0  0  0  0  0
   10.3129   -0.9017   -1.6614 H   0  0  0  0  0
    8.3947    0.5596   -1.0133 H   0  0  0  0  0
    5.5672    0.3269   -0.4283 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
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M  END

>  <Chemical Name>
MLS002635606

>  <PubChem CID>
44601668

>  <Formula>
C22H15F3N2O2S

>  <Molecular Weight>
428.429000

>  <IUPAC Name>
2-[(Z)-1-(benzenesulfonyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-benzimidazole

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)S(=O)(=O)C(=CC2=CC=C(C=C2)C(F)(F)F)C3=NC4=CC=CC=C4N3

>  <Isomeric SMILES>
C1=CC=C(C=C1)S(=O)(=O)/C(=C\C2=CC=C(C=C2)C(F)(F)F)/C3=NC4=CC=CC=C4N3

>  <InChI Std. ID>
InChI=1S/C22H15F3N2O2S/c23-22(24,25)16-12-10-15(11-13-16)14-20(30(28,29)17-6-2-1-3-7-17)21-26-18-8-4-5-9-19(18)27-21/h1-14H,(H,26,27)/b20-14-

>  <InChI Key>
GFNKOHYICHFZDD-ZHZULCJRSA-N

