
 CHEMBL234731

 66 69  0  0  0  0  0  0  0  0999 V2000
   -0.8780    1.9674    2.5247 C   0  0  0  0  0
   -1.8314    1.4753    3.6065 C   0  0  0  0  0
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   -0.8131   -3.3651    1.8006 O   0  0  0  0  0
    0.1275   -3.8816    3.8117 N   0  0  0  0  0
    0.6204   -5.1634    3.3275 C   0  0  0  0  0
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    5.2667  -10.2764    5.6801 C   0  0  0  0  0
    5.1245   -8.9584    5.4652 F   0  0  0  0  0
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    0.6391    1.1962    1.2094 H   0  0  0  0  0
   -0.3266   -1.2597    4.0627 H   0  0  0  0  0
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   -4.6399   -4.3496    5.5750 H   0  0  0  0  0
   -4.5327   -3.0935    7.7101 H   0  0  0  0  0
   -2.9110   -1.2368    7.9741 H   0  0  0  0  0
   -1.3796   -0.6508    6.1355 H   0  0  0  0  0
   -0.0111   -3.7617    4.8104 H   0  0  0  0  0
    1.0071   -4.9981    2.3122 H   0  0  0  0  0
    1.4358   -5.7752    5.2382 H   0  0  0  0  0
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    2.6686   -6.9042    2.6617 H   0  0  0  0  0
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    7.2578  -10.0076    6.4359 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6 43  1  0  0  0
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  7 14  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
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 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 66  1  0  0  0
 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL234731

>  <PubChem CID>
44430560

>  <Formula>
C28H33FN2O2

>  <Molecular Weight>
448.582000

>  <IUPAC Name>
2-cyclohexyl-N-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-phenylacetamide

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC(CC1)C(C2=CC=CC=C2)C(=O)NC3CCN(CC3)C(=O)C=CC4=CC=CC=C4F

>  <Isomeric SMILES>
C1CCC(CC1)C(C2=CC=CC=C2)C(=O)NC3CCN(CC3)C(=O)/C=C/C4=CC=CC=C4F

>  <InChI Std. ID>
InChI=1S/C28H33FN2O2/c29-25-14-8-7-9-21(25)15-16-26(32)31-19-17-24(18-20-31)30-28(33)27(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1,3-4,7-11,14-16,23-24,27H,2,5-6,12-13,17-20H2,(H,30,33)/b16-15+

>  <InChI Key>
FKHZOLZMEFNZBC-FOCLMDBBSA-N

