
 CHEMBL275382

 46 48  0  0  0  0  0  0  0  0999 V2000
    1.1191    0.9914   -0.7191 C   0  0  0  0  0
    1.6248   -0.4683   -0.6254 C   0  0  0  0  0
    1.6452   -0.8342    0.8759 C   0  0  0  0  0
    0.6210   -1.3685   -1.4068 C   0  0  0  0  0
    0.9994   -2.8176   -1.5368 C   0  0  0  0  0
    1.7187   -3.4920   -0.6610 N   0  0  0  0  0
    1.7910   -4.7770   -1.1225 C   0  0  0  0  0
    2.4353   -5.8885   -0.5597 C   0  0  0  0  0
    2.3513   -7.1214   -1.2159 C   0  0  0  0  0
    1.6452   -7.2419   -2.4126 C   0  0  0  0  0
    1.0079   -6.1391   -2.9936 C   0  0  0  0  0
    1.0972   -4.9142   -2.3176 C   0  0  0  0  0
    0.5942   -3.6509   -2.5667 N   0  0  0  0  0
   -0.1809   -3.2856   -3.7461 C   0  0  0  0  0
   -1.5338   -3.9619   -3.7934 C   0  0  0  0  0
   -2.4615   -3.8089   -2.7510 C   0  0  0  0  0
   -3.7052   -4.4439   -2.8075 C   0  0  0  0  0
   -4.0323   -5.2300   -3.9098 C   0  0  0  0  0
   -3.1320   -5.3799   -4.9611 C   0  0  0  0  0
   -1.8908   -4.7417   -4.9061 C   0  0  0  0  0
   -5.7090   -6.1001   -3.9800 Br  0  0  0  0  0
    3.0714   -0.5467   -1.1724 C   0  0  0  0  0
    3.2139   -0.1194   -2.6082 C   0  0  0  0  0
    2.6430   -0.5963   -3.5749 O   0  0  0  0  0
    4.0609    0.9166   -2.7613 O   0  0  0  0  0
    1.0495    1.3319   -1.7578 H   0  0  0  0  0
    1.7887    1.6780   -0.1885 H   0  0  0  0  0
    0.1221    1.0907   -0.2743 H   0  0  0  0  0
    2.2198   -0.0980    1.4505 H   0  0  0  0  0
    2.1092   -1.8063    1.0626 H   0  0  0  0  0
    0.6319   -0.8583    1.2918 H   0  0  0  0  0
    0.4694   -0.9295   -2.3968 H   0  0  0  0  0
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    2.9795   -5.7840    0.3719 H   0  0  0  0  0
    2.8383   -7.9922   -0.7842 H   0  0  0  0  0
    1.5840   -8.2115   -2.9025 H   0  0  0  0  0
    0.4575   -6.2482   -3.9206 H   0  0  0  0  0
    0.4326   -3.5584   -4.6134 H   0  0  0  0  0
   -0.3246   -2.2044   -3.7855 H   0  0  0  0  0
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   -4.4060   -4.3239   -1.9854 H   0  0  0  0  0
   -3.3836   -5.9921   -5.8233 H   0  0  0  0  0
   -1.1979   -4.8708   -5.7356 H   0  0  0  0  0
    3.4895   -1.5576   -1.0889 H   0  0  0  0  0
    3.7244    0.0895   -0.5583 H   0  0  0  0  0
    4.0639    1.0884   -3.7254 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2 22  1  0  0  0
  2  4  1  0  0  0
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  3 31  1  0  0  0
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  4 32  1  0  0  0
  4 33  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
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  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL275382

>  <PubChem CID>
14953104

>  <Formula>
C20H21BrN2O2

>  <Molecular Weight>
401.304000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(CC1=NC2=CC=CC=C2N1CC3=CC=C(C=C3)Br)CC(=O)O

>  <Isomeric SMILES>
CC(C)(CC1=NC2=CC=CC=C2N1CC3=CC=C(C=C3)Br)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C20H21BrN2O2/c1-20(2,12-19(24)25)11-18-22-16-5-3-4-6-17(16)23(18)13-14-7-9-15(21)10-8-14/h3-10H,11-13H2,1-2H3,(H,24,25)

>  <InChI Key>
ASDOMWATTDEAHB-UHFFFAOYSA-N

