
 CHEMBL17463

 52 54  0  0  0  0  0  0  0  0999 V2000
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    2.4741    2.1622   -0.9291 H   0  0  0  0  0
    1.0205    1.5465   -0.1310 H   0  0  0  0  0
    3.6731    0.7869    0.7426 H   0  0  0  0  0
    3.6516   -0.9670    0.7165 H   0  0  0  0  0
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    0.7398   -6.3804   -2.3364 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL17463

>  <PubChem CID>
14953099

>  <Formula>
C21H23ClN2O4S

>  <Molecular Weight>
434.935000

>  <IUPAC Name>
4-[5-chloro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(CC1=NC2=C(N1CC3=CC=C(C=C3)S(=O)(=O)C)C=CC(=C2)Cl)CC(=O)O

>  <Isomeric SMILES>
CC(C)(CC1=NC2=C(N1CC3=CC=C(C=C3)S(=O)(=O)C)C=CC(=C2)Cl)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H23ClN2O4S/c1-21(2,12-20(25)26)11-19-23-17-10-15(22)6-9-18(17)24(19)13-14-4-7-16(8-5-14)29(3,27)28/h4-10H,11-13H2,1-3H3,(H,25,26)

>  <InChI Key>
BCEPEEWOCMSYSV-UHFFFAOYSA-N

