
 CHEMBL1088614

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.0759   -1.2619    3.0411 C   0  0  0  0  0
   -0.9181   -1.8580    2.2766 C   0  0  0  0  0
   -0.6860   -2.1186    0.9277 C   0  0  0  0  0
    0.5466   -1.7873    0.3306 C   0  0  0  0  0
    1.5688   -1.1789    1.0921 C   0  0  0  0  0
    1.2985   -0.9240    2.4551 C   0  0  0  0  0
    2.8870   -0.7820    0.5556 C   0  0  0  0  0
    3.0099    0.1068   -0.5236 C   0  0  0  0  0
    4.2674    0.4812   -1.0141 C   0  0  0  0  0
    5.4375   -0.0104   -0.4248 C   0  0  0  0  0
    5.3252   -0.8704    0.6726 C   0  0  0  0  0
    4.0689   -1.2568    1.1479 C   0  0  0  0  0
    6.7972    0.3779   -0.9576 C   0  0  0  0  0
    7.5692   -0.8256   -1.5075 C   0  0  0  0  0
    8.8827   -0.4127   -2.0781 C   0  0  0  0  0
    9.9563   -0.0555   -1.4054 N   0  0  0  0  0
   10.9127    0.2164   -2.3479 C   0  0  0  0  0
   10.4164    0.0361   -3.6200 C   0  0  0  0  0
    9.1202   -0.3735   -3.4292 N   0  0  0  0  0
   11.0294    0.2138   -4.9623 C   0  0  0  0  0
   11.5370   -1.0816   -5.5497 C   0  0  0  0  0
   10.7044   -1.8819   -6.3442 C   0  0  0  0  0
   11.1827   -3.0811   -6.8639 C   0  0  0  0  0
   12.4804   -3.5074   -6.6103 C   0  0  0  0  0
   13.3158   -2.7235   -5.8176 C   0  0  0  0  0
   12.8453   -1.5193   -5.2861 C   0  0  0  0  0
   10.3762   -3.8361   -7.6215 F   0  0  0  0  0
    0.7410   -2.1607   -1.0938 C   0  0  0  0  0
    1.7577   -2.5529   -1.6308 O   0  0  0  0  0
   -0.3971   -2.0094   -1.8014 O   0  0  0  0  0
   -0.0953   -1.0561    4.0949 H   0  0  0  0  0
   -1.8703   -2.1250    2.7279 H   0  0  0  0  0
   -1.4682   -2.5983    0.3427 H   0  0  0  0  0
    2.0544   -0.4444    3.0766 H   0  0  0  0  0
    2.1217    0.5154   -1.0007 H   0  0  0  0  0
    4.3194    1.1600   -1.8622 H   0  0  0  0  0
    6.2160   -1.2542    1.1656 H   0  0  0  0  0
    4.0205   -1.9436    1.9907 H   0  0  0  0  0
    7.3635    0.8657   -0.1534 H   0  0  0  0  0
    6.6844    1.1334   -1.7466 H   0  0  0  0  0
    6.9709   -1.3404   -2.2700 H   0  0  0  0  0
    7.7556   -1.5581   -0.7127 H   0  0  0  0  0
   11.9076    0.5307   -2.0597 H   0  0  0  0  0
    8.4547   -0.6166   -4.1499 H   0  0  0  0  0
   11.8569    0.9324   -4.9007 H   0  0  0  0  0
   10.3025    0.6665   -5.6491 H   0  0  0  0  0
    9.6847   -1.5858   -6.5680 H   0  0  0  0  0
   12.8299   -4.4463   -7.0271 H   0  0  0  0  0
   14.3314   -3.0499   -5.6083 H   0  0  0  0  0
   13.5063   -0.9227   -4.6599 H   0  0  0  0  0
   -0.1396   -2.2781   -2.7080 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 28  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
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 14 42  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1088614

>  <PubChem CID>
46881473

>  <Formula>
C25H21FN2O2

>  <Molecular Weight>
400.453000

>  <IUPAC Name>
2-[4-[2-[5-[(3-fluorophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C(=C1)C2=CC=C(C=C2)CCC3=NC=C(N3)CC4=CC(=CC=C4)F)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C2=CC=C(C=C2)CCC3=NC=C(N3)CC4=CC(=CC=C4)F)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H21FN2O2/c26-20-5-3-4-18(14-20)15-21-16-27-24(28-21)13-10-17-8-11-19(12-9-17)22-6-1-2-7-23(22)25(29)30/h1-9,11-12,14,16H,10,13,15H2,(H,27,28)(H,29,30)

>  <InChI Key>
CQHOCTZCLLUZPI-UHFFFAOYSA-N

