
 CHEMBL136781

 45 47  0  0  0  0  0  0  0  0999 V2000
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   -0.6199    1.4672    0.1564 C   0  0  0  0  0
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    1.5529   -2.2655    0.4386 C   0  0  0  0  0
    1.0222   -3.5889   -0.0832 C   0  0  0  0  0
    0.4961   -3.7080   -1.3796 C   0  0  0  0  0
    0.0267   -4.9351   -1.8502 C   0  0  0  0  0
    0.1019   -6.0658   -1.0405 C   0  0  0  0  0
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    1.1092   -4.7404    0.7133 C   0  0  0  0  0
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   -3.0131    0.3581    1.9561 C   0  0  0  0  0
   -2.0801    0.5110    2.7415 O   0  0  0  0  0
   -4.4043    0.3671    2.5000 C   0  0  0  0  0
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   -6.8114    0.1891    2.2519 C   0  0  0  0  0
   -6.9621    0.3970    3.6186 C   0  0  0  0  0
   -5.8580    0.5902    4.4376 C   0  0  0  0  0
   -4.5786    0.5745    3.8785 C   0  0  0  0  0
   -8.1904    0.4109    4.1517 F   0  0  0  0  0
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   -5.9949    0.7510    5.5023 H   0  0  0  0  0
   -3.7155    0.7257    4.5250 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
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  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL136781

>  <PubChem CID>
9972752

>  <Formula>
C20H22FNO

>  <Molecular Weight>
311.400000

>  <IUPAC Name>
2-(1-benzylpiperidin-3-yl)-1-(4-fluorophenyl)ethanone

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC(CN(C1)CC2=CC=CC=C2)CC(=O)C3=CC=C(C=C3)F

>  <Isomeric SMILES>
C1CC(CN(C1)CC2=CC=CC=C2)CC(=O)C3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C20H22FNO/c21-19-10-8-18(9-11-19)20(23)13-17-7-4-12-22(15-17)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,17H,4,7,12-15H2

>  <InChI Key>
DIQOZLFXPKMDDS-UHFFFAOYSA-N

