
 CHEMBL1080581

 51 54  0  0  0  0  0  0  0  0999 V2000
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    3.5834  -11.9245    2.3872 C   0  0  0  0  0
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    5.5142   -7.3424    1.1661 C   0  0  0  0  0
    5.4589   -6.3632    2.1340 C   0  0  0  0  0
    4.7212   -5.2908    1.7081 N   0  0  0  0  0
    4.3268   -5.5933    0.4878 C   0  0  0  0  0
    4.7982   -6.8290    0.1144 N   0  0  0  0  0
    3.4539   -4.7703   -0.4008 C   0  0  0  0  0
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    1.6136   -7.4501    0.4105 C   0  0  0  0  0
    1.2883   -8.7631    0.0608 C   0  0  0  0  0
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    2.3554   -9.8806   -3.8639 O   0  0  0  0  0
    0.7089  -10.8054   -5.0613 O   0  0  0  0  0
    5.3715  -10.8716   -1.0145 Cl  0  0  0  0  0
    3.5860  -10.9352    4.2994 H   0  0  0  0  0
    2.9519  -12.7437    2.7208 H   0  0  0  0  0
    3.7574  -12.6799    0.3850 H   0  0  0  0  0
    5.0381   -9.0939    3.5555 H   0  0  0  0  0
    6.6129   -8.8306    0.1421 H   0  0  0  0  0
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    1.4278   -9.5319    0.8187 H   0  0  0  0  0
    0.2764   -8.2119   -3.1321 H   0  0  0  0  0
    0.9672   -5.9477   -2.5633 H   0  0  0  0  0
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   -1.1741  -13.0942    0.0997 H   0  0  0  0  0
   -0.7624  -14.2231   -2.0727 H   0  0  0  0  0
    0.3643  -13.0002   -3.8914 H   0  0  0  0  0
    1.2601  -10.3576   -5.7364 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
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
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 22 23  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1080581

>  <PubChem CID>
46882010

>  <Formula>
C25H21ClN2O2

>  <Molecular Weight>
416.905000

>  <IUPAC Name>
2-[4-[2-[5-[(2-chlorophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C(=C1)CC2=CN=C(N2)CCC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)Cl

>  <Isomeric SMILES>
C1=CC=C(C(=C1)CC2=CN=C(N2)CCC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C25H21ClN2O2/c26-23-8-4-1-5-19(23)15-20-16-27-24(28-20)14-11-17-9-12-18(13-10-17)21-6-2-3-7-22(21)25(29)30/h1-10,12-13,16H,11,14-15H2,(H,27,28)(H,29,30)

>  <InChI Key>
DVTBLOTZNMETOX-UHFFFAOYSA-N

