
 CHEMBL37661

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.8363    1.3504   -0.2210 C   0  0  0  0  0
   -0.6212    1.4841    0.2049 C   0  0  0  0  0
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   -0.6983   -1.0383    0.3519 C   0  0  0  0  0
    0.7056   -1.1254   -0.0944 N   0  0  0  0  0
    1.4599    0.0666    0.3271 C   0  0  0  0  0
    1.3662   -2.3422    0.4125 C   0  0  0  0  0
    0.8213   -3.6546   -0.1689 C   0  0  0  0  0
    0.9285   -3.7131   -1.6949 C   0  0  0  0  0
    0.3712   -5.0043   -2.2420 C   0  0  0  0  0
   -0.9792   -5.0918   -2.6064 C   0  0  0  0  0
   -1.5019   -6.2863   -3.1037 C   0  0  0  0  0
   -0.6819   -7.4056   -3.2349 C   0  0  0  0  0
    0.6604   -7.3317   -2.8661 C   0  0  0  0  0
    1.1852   -6.1374   -2.3692 C   0  0  0  0  0
   -2.8214    0.3044    0.3440 C   0  0  0  0  0
   -3.9094    0.2696   -0.4435 C   0  0  0  0  0
   -5.3157    0.3108    0.0004 C   0  0  0  0  0
   -6.3219    0.3248   -0.9783 C   0  0  0  0  0
   -7.6742    0.3438   -0.6230 C   0  0  0  0  0
   -8.0416    0.3492    0.7194 C   0  0  0  0  0
   -7.0577    0.3359    1.7038 C   0  0  0  0  0
   -5.7054    0.3158    1.3471 C   0  0  0  0  0
    0.9011    1.3543   -1.3165 H   0  0  0  0  0
    1.4045    2.2174    0.1352 H   0  0  0  0  0
   -1.0627    2.3712   -0.2649 H   0  0  0  0  0
   -0.6663    1.6428    1.2904 H   0  0  0  0  0
   -1.4261    0.1632   -1.2813 H   0  0  0  0  0
   -0.7489   -1.0611    1.4495 H   0  0  0  0  0
   -1.2601   -1.9056   -0.0138 H   0  0  0  0  0
    1.5168    0.1238    1.4222 H   0  0  0  0  0
    2.4883    0.0059   -0.0496 H   0  0  0  0  0
    1.3050   -2.3837    1.5079 H   0  0  0  0  0
    2.4346   -2.3004    0.1621 H   0  0  0  0  0
   -0.2157   -3.8152    0.1488 H   0  0  0  0  0
    1.3943   -4.4843    0.2664 H   0  0  0  0  0
    1.9769   -3.6096   -2.0029 H   0  0  0  0  0
    0.3944   -2.8728   -2.1563 H   0  0  0  0  0
   -1.6302   -4.2262   -2.5059 H   0  0  0  0  0
   -2.5491   -6.3428   -3.3883 H   0  0  0  0  0
   -1.0891   -8.3351   -3.6233 H   0  0  0  0  0
    1.2994   -8.2053   -2.9654 H   0  0  0  0  0
    2.2335   -6.0946   -2.0838 H   0  0  0  0  0
   -2.9147    0.3808    1.4237 H   0  0  0  0  0
   -3.7666    0.1950   -1.5207 H   0  0  0  0  0
   -6.0642    0.3187   -2.0353 H   0  0  0  0  0
   -8.4378    0.3523   -1.3963 H   0  0  0  0  0
   -9.0918    0.3621    0.9977 H   0  0  0  0  0
   -7.3398    0.3383    2.7536 H   0  0  0  0  0
   -4.9702    0.2995    2.1453 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
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  3 28  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  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
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 17 18  1  0  0  0
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 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL37661

>  <PubChem CID>
44284723

>  <Formula>
C22H27N

>  <Molecular Weight>
305.465000

>  <IUPAC Name>
3-[(E)-2-phenylethenyl]-1-(3-phenylpropyl)piperidine

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
C1CC(CN(C1)CCCC2=CC=CC=C2)C=CC3=CC=CC=C3

>  <Isomeric SMILES>
C1CC(CN(C1)CCCC2=CC=CC=C2)/C=C/C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C22H27N/c1-3-9-20(10-4-1)13-7-17-23-18-8-14-22(19-23)16-15-21-11-5-2-6-12-21/h1-6,9-12,15-16,22H,7-8,13-14,17-19H2/b16-15+

>  <InChI Key>
ACBCMYMOZJAEDD-FOCLMDBBSA-N

