
 CHEMBL39483

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.8170    1.0803   -1.1057 C   0  0  0  0  0
   -0.6452    1.3450   -0.7618 C   0  0  0  0  0
   -1.4451    0.0370   -0.8090 C   0  0  0  0  0
   -0.7663   -1.0219    0.0914 C   0  0  0  0  0
    0.6439   -1.2593   -0.2660 N   0  0  0  0  0
    1.4147   -0.0040   -0.2104 C   0  0  0  0  0
    1.2774   -2.2543    0.6236 C   0  0  0  0  0
    0.6393   -3.6535    0.6296 C   0  0  0  0  0
    0.5885   -4.3401   -0.7391 C   0  0  0  0  0
    1.9470   -4.6588   -1.3147 C   0  0  0  0  0
    2.8074   -5.5585   -0.6700 C   0  0  0  0  0
    4.0655   -5.8421   -1.2036 C   0  0  0  0  0
    4.4709   -5.2389   -2.3922 C   0  0  0  0  0
    3.6203   -4.3505   -3.0465 C   0  0  0  0  0
    2.3650   -4.0596   -2.5099 C   0  0  0  0  0
   -2.9093    0.3051   -0.5077 C   0  0  0  0  0
   -3.6462   -0.2665    0.4599 C   0  0  0  0  0
   -5.0794   -0.0200    0.6780 C   0  0  0  0  0
   -5.6652    1.2389    0.4999 C   0  0  0  0  0
   -7.0265    1.4302    0.7535 C   0  0  0  0  0
   -7.8122    0.3678    1.1967 C   0  0  0  0  0
   -7.2381   -0.8854    1.3925 C   0  0  0  0  0
   -5.8773   -1.0765    1.1388 C   0  0  0  0  0
    0.8983    0.7769   -2.1571 H   0  0  0  0  0
    1.3936    2.0060   -0.9957 H   0  0  0  0  0
   -1.0570    2.0776   -1.4663 H   0  0  0  0  0
   -0.7099    1.7929    0.2386 H   0  0  0  0  0
   -1.4125   -0.3402   -1.8417 H   0  0  0  0  0
   -0.8382   -0.7208    1.1454 H   0  0  0  0  0
   -1.3294   -1.9542   -0.0274 H   0  0  0  0  0
    1.4701    0.3706    0.8206 H   0  0  0  0  0
    2.4434   -0.1894   -0.5437 H   0  0  0  0  0
    1.2798   -1.8817    1.6569 H   0  0  0  0  0
    2.3306   -2.3661    0.3365 H   0  0  0  0  0
   -0.3780   -3.5986    1.0348 H   0  0  0  0  0
    1.1976   -4.2779    1.3385 H   0  0  0  0  0
    0.0081   -3.7315   -1.4431 H   0  0  0  0  0
    0.0367   -5.2845   -0.6424 H   0  0  0  0  0
    2.5030   -6.0437    0.2541 H   0  0  0  0  0
    4.7278   -6.5348   -0.6917 H   0  0  0  0  0
    5.4498   -5.4611   -2.8087 H   0  0  0  0  0
    3.9332   -3.8805   -3.9750 H   0  0  0  0  0
    1.7148   -3.3568   -3.0266 H   0  0  0  0  0
   -3.3863    1.0033   -1.1946 H   0  0  0  0  0
   -3.2087   -0.9968    1.1351 H   0  0  0  0  0
   -5.0688    2.0866    0.1729 H   0  0  0  0  0
   -7.4716    2.4109    0.6092 H   0  0  0  0  0
   -8.8700    0.5177    1.3955 H   0  0  0  0  0
   -7.8453   -1.7155    1.7424 H   0  0  0  0  0
   -5.4477   -2.0630    1.2961 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
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL39483

>  <PubChem CID>
44285034

>  <Formula>
C22H27N

>  <Molecular Weight>
305.465000

>  <IUPAC Name>
3-[(Z)-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-NXVVXOECSA-N

