
 CHEMBL3904946

 54 56  0  0  0  0  0  0  0  0999 V2000
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    2.8135    2.4749    0.2097 C   0  0  0  0  0
    3.8702    3.0011   -0.7337 C   0  0  0  0  0
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    3.5335    3.9440   -1.7141 C   0  0  0  0  0
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    8.0741    4.1851   -3.3384 O   0  0  0  0  0
    6.4694    5.4678   -4.2162 O   0  0  0  0  0
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   -0.9640    0.3831   -1.3691 H   0  0  0  0  0
   -1.8396    0.4642    1.5430 H   0  0  0  0  0
   -2.0891    1.6821    0.2427 H   0  0  0  0  0
    1.6422    0.3503    1.5167 H   0  0  0  0  0
    0.1335   -1.2695    0.9537 H   0  0  0  0  0
    1.7601   -2.2321   -0.4527 H   0  0  0  0  0
    0.3263   -0.7108   -2.6998 H   0  0  0  0  0
    2.3032   -3.0769   -2.6589 H   0  0  0  0  0
    0.1487   -3.9047   -3.4636 H   0  0  0  0  0
    1.2911   -3.7973   -4.7886 H   0  0  0  0  0
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    1.4723    1.6480   -1.2757 H   0  0  0  0  0
    2.7636    0.5648   -0.7596 H   0  0  0  0  0
    3.2883    2.1668    1.1498 H   0  0  0  0  0
    2.1403    3.3005    0.4651 H   0  0  0  0  0
    5.4784    1.8200    0.1086 H   0  0  0  0  0
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    4.2253    5.1876   -3.3241 H   0  0  0  0  0
    2.5090    4.3017   -1.8016 H   0  0  0  0  0
    7.2748    5.7214   -4.7139 H   0  0  0  0  0
  1  6  1  0  0  0
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  1 31  1  0  0  0
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  2 32  1  0  0  0
  2 33  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3904946

>  <PubChem CID>
118517483

>  <Formula>
C24H25FO4

>  <Molecular Weight>
396.458000

>  <IUPAC Name>
4-[2-[(1R,2R)-2-[(E)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(=O)C(C1C=CC(CC2=CC=CC=C2F)O)CCC3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
C1CC(=O)[C@@H]([C@H]1/C=C/C(CC2=CC=CC=C2F)O)CCC3=CC=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H25FO4/c25-22-4-2-1-3-19(22)15-20(26)12-10-17-11-14-23(27)21(17)13-7-16-5-8-18(9-6-16)24(28)29/h1-6,8-10,12,17,20-21,26H,7,11,13-15H2,(H,28,29)/b12-10+/t17-,20?,21+/m0/s1

>  <InChI Key>
ABNHKWJQNLIOML-YILGNFQOSA-N

