
 CHEMBL136701

 56 57  0  0  0  0  0  0  0  0999 V2000
    0.8095    2.0235    0.1743 C   0  0  0  0  0
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    1.8890   -1.5432    1.4732 C   0  0  0  0  0
    1.4590   -2.4319    2.6213 C   0  0  0  0  0
    2.1979   -2.4517    3.8147 C   0  0  0  0  0
    1.8129   -3.2793    4.8689 C   0  0  0  0  0
    0.6910   -4.0878    4.7323 C   0  0  0  0  0
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    0.3225   -3.2483    2.5054 C   0  0  0  0  0
    0.3269   -4.8878    5.7417 F   0  0  0  0  0
    1.4670    0.5648    2.5987 O   0  0  0  0  0
   -2.4109    0.9734   -1.5390 C   0  0  0  0  0
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   -6.3456   -2.2923   -0.1697 C   0  0  0  0  0
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   -6.0918   -0.1272   -1.2126 C   0  0  0  0  0
    0.1966    1.0952   -4.5634 O   0  0  0  0  0
    1.2761    2.6638   -0.5865 H   0  0  0  0  0
    0.9326    2.5481    1.1287 H   0  0  0  0  0
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   -0.6957   -0.8416   -0.6565 H   0  0  0  0  0
   -0.3683   -0.6518   -2.3744 H   0  0  0  0  0
    1.7397   -0.9849   -1.2279 H   0  0  0  0  0
    1.6815    0.5987   -1.9543 H   0  0  0  0  0
    2.6080    0.8717    0.2628 H   0  0  0  0  0
    0.0595   -0.3689    1.4527 H   0  0  0  0  0
    2.9694   -1.3660    1.5473 H   0  0  0  0  0
    1.7303   -2.1127    0.5516 H   0  0  0  0  0
    3.0810   -1.8245    3.9246 H   0  0  0  0  0
    2.3828   -3.3036    5.7922 H   0  0  0  0  0
   -0.9286   -4.7215    3.4771 H   0  0  0  0  0
   -0.2647   -3.2523    1.5894 H   0  0  0  0  0
    1.1149    0.0763    3.3646 H   0  0  0  0  0
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   -2.4171   -0.6141   -3.0340 H   0  0  0  0  0
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   -4.7965    1.3027   -2.9495 H   0  0  0  0  0
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    0.5213    1.9564   -4.8642 H   0  0  0  0  0
   -0.1353    1.2873   -3.6657 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7 16  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 12 13  1  0  0  0
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 26 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL136701

>  <PubChem CID>
44357683

>  <Formula>
C22H30FNO2

>  <Molecular Weight>
359.485000

>  <IUPAC Name>
2-(4-fluorophenyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]ethanol;hydrate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1C(CC2=CC=C(C=C2)F)O)CCCC3=CC=CC=C3.O

>  <Isomeric SMILES>
C1CN(CCC1C(CC2=CC=C(C=C2)F)O)CCCC3=CC=CC=C3.O

>  <InChI Std. ID>
InChI=1S/C22H28FNO.H2O/c23-21-10-8-19(9-11-21)17-22(25)20-12-15-24(16-13-20)14-4-7-18-5-2-1-3-6-18;/h1-3,5-6,8-11,20,22,25H,4,7,12-17H2;1H2

>  <InChI Key>
CSGALTMQYNFREC-UHFFFAOYSA-N

