
 CHEMBL388655

 50 53  0  0  0  0  0  0  0  0999 V2000
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    2.1256    1.4946    0.1338 C   0  0  0  0  0
    2.3825    2.3688    1.2018 C   0  0  0  0  0
    3.2667    3.4363    1.0496 C   0  0  0  0  0
    3.8824    3.6534   -0.1784 C   0  0  0  0  0
    3.6411    2.7871   -1.2468 C   0  0  0  0  0
    2.7905    1.6835   -1.0923 C   0  0  0  0  0
    2.5547    0.7650   -2.0881 O   0  0  0  0  0
    3.5999    0.6330   -3.0577 C   0  0  0  0  0
    3.5420   -0.7068   -3.7486 C   0  0  0  0  0
    4.0473   -0.8270   -5.0484 C   0  0  0  0  0
    4.0906   -2.0517   -5.7061 C   0  0  0  0  0
    3.6312   -3.1875   -5.0493 C   0  0  0  0  0
    3.1364   -3.1010   -3.7478 C   0  0  0  0  0
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    3.6872   -4.7131   -5.8429 Cl  0  0  0  0  0
    4.5208    0.2574   -5.6797 F   0  0  0  0  0
    2.4933   -1.6381    1.1253 C   0  0  0  0  0
    3.7855   -1.0915    1.1107 C   0  0  0  0  0
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    3.5043   -3.7596    1.8424 C   0  0  0  0  0
    2.3831   -2.9877    1.5126 C   0  0  0  0  0
    6.2786   -1.2701    1.4466 C   0  0  0  0  0
    7.3206   -1.8918    1.5315 O   0  0  0  0  0
    6.2707    0.0726    1.3796 O   0  0  0  0  0
   -1.1407   -0.8706   -0.9187 H   0  0  0  0  0
   -1.9988   -0.4792    0.5732 H   0  0  0  0  0
   -0.1367   -2.4762    0.3793 H   0  0  0  0  0
   -0.3820   -1.5881    1.9078 H   0  0  0  0  0
   -0.6513    1.4342    0.9581 H   0  0  0  0  0
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    3.4637    4.1019    1.8852 H   0  0  0  0  0
    4.5540    4.4986   -0.3073 H   0  0  0  0  0
    4.1273    3.0025   -2.1931 H   0  0  0  0  0
    4.5902    0.7036   -2.5886 H   0  0  0  0  0
    3.4781    1.4330   -3.7977 H   0  0  0  0  0
    4.4897   -2.1050   -6.7134 H   0  0  0  0  0
    2.7885   -3.9915   -3.2303 H   0  0  0  0  0
    2.7233   -1.8109   -2.0752 H   0  0  0  0  0
    3.9459   -0.0577    0.8348 H   0  0  0  0  0
    5.6427   -3.7932    2.0643 H   0  0  0  0  0
    3.3806   -4.8004    2.1313 H   0  0  0  0  0
    1.4157   -3.4804    1.5700 H   0  0  0  0  0
    7.2170    0.3210    1.4289 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
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 24 25  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL388655

>  <PubChem CID>
10216528

>  <Formula>
C25H20ClFO3

>  <Molecular Weight>
422.880000

>  <IUPAC Name>
3-[2-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(=C(C1)C2=CC=CC=C2OCC3=C(C=C(C=C3)Cl)F)C4=CC(=CC=C4)C(=O)O

>  <Isomeric SMILES>
C1CC(=C(C1)C2=CC=CC=C2OCC3=C(C=C(C=C3)Cl)F)C4=CC(=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H20ClFO3/c26-19-12-11-18(23(27)14-19)15-30-24-10-2-1-7-22(24)21-9-4-8-20(21)16-5-3-6-17(13-16)25(28)29/h1-3,5-7,10-14H,4,8-9,15H2,(H,28,29)

>  <InChI Key>
BHDXKCMVCKNNED-UHFFFAOYSA-N

