
 CHEMBL1083825

 55 58  0  0  0  0  0  0  0  0999 V2000
    4.6504   -4.4261    3.9550 C   0  0  0  0  0
    5.0063   -3.5308    2.9078 O   0  0  0  0  0
    5.1725   -2.2097    3.2393 C   0  0  0  0  0
    4.9989   -1.6854    4.5252 C   0  0  0  0  0
    5.1314   -0.3138    4.7569 C   0  0  0  0  0
    5.4335    0.5470    3.7071 C   0  0  0  0  0
    5.6298    0.0338    2.4272 C   0  0  0  0  0
    5.5232   -1.3470    2.1824 C   0  0  0  0  0
    5.7696   -1.8612    0.7795 C   0  0  0  0  0
    4.5548   -1.8268   -0.0753 C   0  0  0  0  0
    4.2410   -1.1192   -1.2126 C   0  0  0  0  0
    2.9861   -1.4405   -1.6572 N   0  0  0  0  0
    2.5244   -2.3352   -0.8082 C   0  0  0  0  0
    3.4490   -2.6017    0.1698 N   0  0  0  0  0
    1.1901   -2.9941   -0.8594 C   0  0  0  0  0
    0.1078   -2.0953   -0.2568 C   0  0  0  0  0
   -1.2665   -2.7014   -0.4080 C   0  0  0  0  0
   -1.6574   -3.7850    0.3834 C   0  0  0  0  0
   -2.9092   -4.3797    0.2003 C   0  0  0  0  0
   -3.8130   -3.9036   -0.7658 C   0  0  0  0  0
   -3.4205   -2.7941   -1.5318 C   0  0  0  0  0
   -2.1593   -2.2096   -1.3662 C   0  0  0  0  0
   -5.1332   -4.5499   -0.9441 C   0  0  0  0  0
   -5.9532   -4.7322    0.1913 C   0  0  0  0  0
   -7.2196   -5.3196    0.1016 C   0  0  0  0  0
   -7.7111   -5.7257   -1.1330 C   0  0  0  0  0
   -6.9325   -5.5512   -2.2744 C   0  0  0  0  0
   -5.6484   -4.9829   -2.1831 C   0  0  0  0  0
   -4.9120   -4.8790   -3.4604 C   0  0  0  0  0
   -5.3831   -4.5040   -4.5187 O   0  0  0  0  0
   -3.6611   -5.3563   -3.3707 O   0  0  0  0  0
    4.4970   -5.4138    3.5099 H   0  0  0  0  0
    3.7088   -4.1307    4.4295 H   0  0  0  0  0
    5.4577   -4.5101    4.6895 H   0  0  0  0  0
    4.7550   -2.3153    5.3741 H   0  0  0  0  0
    4.9889    0.0838    5.7587 H   0  0  0  0  0
    5.5189    1.6160    3.8836 H   0  0  0  0  0
    5.8657    0.7160    1.6126 H   0  0  0  0  0
    6.1749   -2.8802    0.8109 H   0  0  0  0  0
    6.5629   -1.2590    0.3165 H   0  0  0  0  0
    4.8526   -0.3969   -1.7376 H   0  0  0  0  0
    3.3405   -3.2420    0.9456 H   0  0  0  0  0
    1.2266   -3.9566   -0.3338 H   0  0  0  0  0
    0.9509   -3.2217   -1.9060 H   0  0  0  0  0
    0.1294   -1.1048   -0.7303 H   0  0  0  0  0
    0.3059   -1.9187    0.8088 H   0  0  0  0  0
   -0.9877   -4.1850    1.1408 H   0  0  0  0  0
   -3.1713   -5.2379    0.8162 H   0  0  0  0  0
   -4.0916   -2.3738   -2.2784 H   0  0  0  0  0
   -1.8794   -1.3685   -1.9977 H   0  0  0  0  0
   -5.6089   -4.4019    1.1717 H   0  0  0  0  0
   -7.8221   -5.4490    0.9973 H   0  0  0  0  0
   -8.6975   -6.1761   -1.2088 H   0  0  0  0  0
   -7.3215   -5.8674   -3.2409 H   0  0  0  0  0
   -3.2891   -5.2397   -4.2690 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
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 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
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 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
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 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
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 29 31  1  0  0  0
 29 30  2  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1083825

>  <PubChem CID>
46881418

>  <Formula>
C26H24N2O3

>  <Molecular Weight>
412.489000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC=C1CC2=CN=C(N2)CCC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <Isomeric SMILES>
COC1=CC=CC=C1CC2=CN=C(N2)CCC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H24N2O3/c1-31-24-9-5-2-6-20(24)16-21-17-27-25(28-21)15-12-18-10-13-19(14-11-18)22-7-3-4-8-23(22)26(29)30/h2-11,13-14,17H,12,15-16H2,1H3,(H,27,28)(H,29,30)

>  <InChI Key>
GGCIRWSFNZPXCN-UHFFFAOYSA-N

