
 CHEMBL80656

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.7962    1.3991   -0.2692 C   0  0  0  0  0
   -0.6719    1.3491    0.1674 C   0  0  0  0  0
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    0.8132   -1.0806   -0.3890 C   0  0  0  0  0
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    2.5573   -1.0660    1.9902 O   0  0  0  0  0
    2.7315   -1.2089    3.3994 C   0  0  0  0  0
    3.5917   -2.4406    3.6519 C   0  0  0  0  0
    3.8056   -2.6767    5.1451 C   0  0  0  0  0
    4.6586   -3.8936    5.4017 C   0  0  0  0  0
    6.0540   -3.7819    5.4684 C   0  0  0  0  0
    6.8444   -4.9112    5.6876 C   0  0  0  0  0
    6.2490   -6.1622    5.8371 C   0  0  0  0  0
    4.8625   -6.2855    5.7648 C   0  0  0  0  0
    4.0705   -5.1573    5.5455 C   0  0  0  0  0
   -2.7447    0.0669    0.2208 C   0  0  0  0  0
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   -4.2646    1.1783   -1.4741 C   0  0  0  0  0
   -5.1105    2.2170   -1.8664 C   0  0  0  0  0
   -5.3406    3.2930   -1.0097 C   0  0  0  0  0
   -4.7284    3.3310    0.2410 C   0  0  0  0  0
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    0.8399    1.5042   -1.3616 H   0  0  0  0  0
    1.2738    2.2939    0.1482 H   0  0  0  0  0
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   -0.7018   -1.2661    1.1383 H   0  0  0  0  0
   -1.1390   -1.9470   -0.4260 H   0  0  0  0  0
    1.3024   -2.0084   -0.0695 H   0  0  0  0  0
    0.8522   -1.0748   -1.4868 H   0  0  0  0  0
    2.5555    0.1581   -0.3360 H   0  0  0  0  0
    0.8431    0.0628    2.2106 H   0  0  0  0  0
    2.3424    0.9839    1.9853 H   0  0  0  0  0
    1.7514   -1.3271    3.8763 H   0  0  0  0  0
    3.2197   -0.3142    3.8028 H   0  0  0  0  0
    4.5543   -2.3204    3.1384 H   0  0  0  0  0
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    4.2779   -1.7989    5.6042 H   0  0  0  0  0
    6.5339   -2.8136    5.3467 H   0  0  0  0  0
    7.9257   -4.8150    5.7384 H   0  0  0  0  0
    6.8651   -7.0412    6.0058 H   0  0  0  0  0
    4.3978   -7.2616    5.8760 H   0  0  0  0  0
    2.9905   -5.2709    5.4847 H   0  0  0  0  0
   -2.7363    0.0093    1.3184 H   0  0  0  0  0
   -3.2144   -0.8669   -0.1193 H   0  0  0  0  0
   -4.0827    0.3492   -2.1535 H   0  0  0  0  0
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   -4.9000    4.1733    0.9051 H   0  0  0  0  0
   -3.4196    2.3307    1.6175 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
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 12 17  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL80656

>  <PubChem CID>
10426373

>  <Formula>
C22H29NO

>  <Molecular Weight>
323.480000

>  <IUPAC Name>
1-benzyl-4-(3-phenylpropoxymethyl)piperidine

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCC1COCCCC2=CC=CC=C2)CC3=CC=CC=C3

>  <Isomeric SMILES>
C1CN(CCC1COCCCC2=CC=CC=C2)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C22H29NO/c1-3-8-20(9-4-1)12-7-17-24-19-22-13-15-23(16-14-22)18-21-10-5-2-6-11-21/h1-6,8-11,22H,7,12-19H2

>  <InChI Key>
CSHFTPUNJFOMTD-UHFFFAOYSA-N

