
 CHEMBL136068

 51 52  0  0  0  0  0  0  0  0999 V2000
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   -0.5825    1.3294    0.5556 C   0  0  0  0  0
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    3.1001   -1.0989    2.0529 C   0  0  0  0  0
    4.0777   -1.0849    1.3078 O   0  0  0  0  0
    3.1338   -1.9913    3.2465 C   0  0  0  0  0
    4.3872   -2.3138    3.7849 C   0  0  0  0  0
    4.4896   -3.1591    4.8929 C   0  0  0  0  0
    3.3388   -3.7054    5.4763 C   0  0  0  0  0
    2.0857   -3.3864    4.9270 C   0  0  0  0  0
    1.9813   -2.5367    3.8185 C   0  0  0  0  0
    3.4297   -4.6316    6.6665 C   0  0  0  0  0
    2.7592   -4.1491    7.7492 F   0  0  0  0  0
    2.8949   -5.8575    6.4115 F   0  0  0  0  0
    4.7047   -4.8590    7.0868 F   0  0  0  0  0
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   -0.9370    0.3617   -3.1515 O   0  0  0  0  0
    0.9514    1.7421   -0.8956 H   0  0  0  0  0
    1.3617    2.2567    0.7316 H   0  0  0  0  0
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    1.0141   -0.5312    2.3256 H   0  0  0  0  0
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    1.1806   -3.8133    5.3596 H   0  0  0  0  0
    0.9943   -2.3459    3.4089 H   0  0  0  0  0
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   -5.2807    3.8104    1.5164 H   0  0  0  0  0
   -5.6519    4.5576   -0.8196 H   0  0  0  0  0
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   -0.0263    0.6897   -3.1896 H   0  0  0  0  0
   -1.1231    0.3886   -2.1888 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
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  2 31  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL136068

>  <PubChem CID>
44357841

>  <Formula>
C21H24F3NO2

>  <Molecular Weight>
379.423000

>  <IUPAC Name>
2-(1-benzylpiperidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethanone;hydrate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1CC(=O)C2=CC=C(C=C2)C(F)(F)F)CC3=CC=CC=C3.O

>  <Isomeric SMILES>
C1CN(CCC1CC(=O)C2=CC=C(C=C2)C(F)(F)F)CC3=CC=CC=C3.O

>  <InChI Std. ID>
InChI=1S/C21H22F3NO.H2O/c22-21(23,24)19-8-6-18(7-9-19)20(26)14-16-10-12-25(13-11-16)15-17-4-2-1-3-5-17;/h1-9,16H,10-15H2;1H2

>  <InChI Key>
GQIFFTJZIMXDOV-UHFFFAOYSA-N

