
 CHEMBL197694

 64 67  0  0  0  0  0  0  0  0999 V2000
    2.1871    4.4576    0.0949 C   0  0  0  0  0
    3.3938    3.6126   -0.1817 C   0  0  0  0  0
    3.2589    2.2905   -0.6064 C   0  0  0  0  0
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    6.9549    1.1878   -0.9787 C   0  0  0  0  0
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    6.2951   -0.2719   -2.9735 C   0  0  0  0  0
    7.1548    0.4848   -3.8897 N   0  0  0  0  0
    7.3923    1.8493   -3.3956 C   0  0  0  0  0
    7.9086    1.9074   -1.9572 C   0  0  0  0  0
    8.3652   -0.2488   -4.2710 C   0  0  0  0  0
    9.0116    0.2818   -5.5631 C   0  0  0  0  0
    8.0315    0.3068   -6.7600 C   0  0  0  0  0
    8.6385    0.8142   -8.1180 C   0  0  0  0  0
    9.1451    2.2059   -7.8562 C   0  0  0  0  0
    9.5294    3.2805   -7.6429 N   0  0  0  0  0
    9.8153   -0.0621   -8.6396 C   0  0  0  0  0
   10.7913    0.4874   -9.4988 C   0  0  0  0  0
   11.8501   -0.2837   -9.9860 C   0  0  0  0  0
   11.9451   -1.6298   -9.6521 C   0  0  0  0  0
   10.9794   -2.2069   -8.8347 C   0  0  0  0  0
    9.9267   -1.4340   -8.3350 C   0  0  0  0  0
    7.4610    0.8469   -9.1470 C   0  0  0  0  0
    6.6248    1.9778   -9.2689 C   0  0  0  0  0
    5.5547    2.0008  -10.1694 C   0  0  0  0  0
    5.2801    0.8900  -10.9586 C   0  0  0  0  0
    6.0716   -0.2469  -10.8433 C   0  0  0  0  0
    7.1442   -0.2709   -9.9454 C   0  0  0  0  0
    7.6192    1.0780    0.2933 O   0  0  0  0  0
    1.3022    4.0633   -0.4160 H   0  0  0  0  0
    2.3424    5.4795   -0.2669 H   0  0  0  0  0
    1.9851    4.4845    1.1700 H   0  0  0  0  0
    2.2709    1.8599   -0.7542 H   0  0  0  0  0
    4.2101    0.4722   -1.1550 H   0  0  0  0  0
    6.7840    3.7410    0.0037 H   0  0  0  0  0
    4.8128    5.1271    0.4146 H   0  0  0  0  0
    6.0416   -0.8006   -0.8808 H   0  0  0  0  0
    7.6901   -0.8032   -1.4225 H   0  0  0  0  0
    6.2045   -1.3140   -3.3046 H   0  0  0  0  0
    5.2825    0.1331   -3.0671 H   0  0  0  0  0
    8.0850    2.3891   -4.0499 H   0  0  0  0  0
    6.4504    2.4080   -3.4647 H   0  0  0  0  0
    8.9049    1.4479   -1.9031 H   0  0  0  0  0
    8.0761    2.9514   -1.6688 H   0  0  0  0  0
    8.1114   -1.3002   -4.4600 H   0  0  0  0  0
    9.1071   -0.2531   -3.4641 H   0  0  0  0  0
    9.8686   -0.3607   -5.7912 H   0  0  0  0  0
    9.4230    1.2798   -5.3825 H   0  0  0  0  0
    7.1885    0.9610   -6.4939 H   0  0  0  0  0
    7.5903   -0.6911   -6.8846 H   0  0  0  0  0
   10.7474    1.5320   -9.8061 H   0  0  0  0  0
   12.5976    0.1710  -10.6317 H   0  0  0  0  0
   12.7656   -2.2297  -10.0366 H   0  0  0  0  0
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    9.1871   -1.9368   -7.7171 H   0  0  0  0  0
    6.7833    2.8688   -8.6628 H   0  0  0  0  0
    4.9336    2.8899  -10.2491 H   0  0  0  0  0
    4.4482    0.9086  -11.6574 H   0  0  0  0  0
    5.8561   -1.1213  -11.4526 H   0  0  0  0  0
    7.7250   -1.1878   -9.8912 H   0  0  0  0  0
    8.4609    0.6148    0.1548 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  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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 24 25  2  0  0  0
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 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
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 29 30  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
 30 62  1  0  0  0
 31 63  1  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL197694

>  <PubChem CID>
11698316

>  <Formula>
C29H32N2O

>  <Molecular Weight>
424.588000

>  <IUPAC Name>
5-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-2,2-diphenylpentanenitrile

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2(CCN(CC2)CCCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2(CCN(CC2)CCCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4)O

>  <InChI Std. ID>
InChI=1S/C29H32N2O/c1-24-13-15-27(16-14-24)29(32)18-21-31(22-19-29)20-8-17-28(23-30,25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-16,32H,8,17-22H2,1H3

>  <InChI Key>
YBZPTFKPXHZAER-UHFFFAOYSA-N

