
 CHEMBL198505

 60 63  0  0  0  0  0  0  0  0999 V2000
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   -1.3501   -1.8636    1.1154 C   0  0  0  0  0
   -2.1565   -0.6870    1.4683 N   0  0  0  0  0
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    1.9922   -0.1100    1.7845 C   0  0  0  0  0
    3.1357   -0.0187    0.9824 C   0  0  0  0  0
    3.8489   -1.1661    0.6533 C   0  0  0  0  0
    3.4416   -2.4024    1.1384 C   0  0  0  0  0
    2.2972   -2.4901    1.9358 C   0  0  0  0  0
    5.2399   -1.0538   -0.3515 Cl  0  0  0  0  0
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   -5.8773   -2.3315   -0.6377 C   0  0  0  0  0
   -6.3466   -1.5008   -1.8011 C   0  0  0  0  0
   -6.7060   -0.8444   -2.6912 N   0  0  0  0  0
   -5.2012   -3.6291   -1.1748 C   0  0  0  0  0
   -4.1437   -4.2597   -0.4863 C   0  0  0  0  0
   -3.5277   -5.4117   -0.9835 C   0  0  0  0  0
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   -9.1671   -3.1498    2.1583 C   0  0  0  0  0
   -9.1979   -2.0186    1.3513 C   0  0  0  0  0
   -8.1604   -1.7682    0.4498 C   0  0  0  0  0
   -1.5271   -2.7807    3.0593 H   0  0  0  0  0
   -0.2399   -3.4414    2.0781 H   0  0  0  0  0
   -1.9812   -2.6261    0.6564 H   0  0  0  0  0
   -0.5746   -1.6093    0.3826 H   0  0  0  0  0
   -0.6514    0.8016    1.5084 H   0  0  0  0  0
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   -1.2992   -0.5228    4.1730 H   0  0  0  0  0
    0.5496   -1.9722    4.0073 H   0  0  0  0  0
    1.4774    0.8151    2.0236 H   0  0  0  0  0
    3.4578    0.9523    0.6155 H   0  0  0  0  0
    4.0015   -3.3018    0.8976 H   0  0  0  0  0
    2.0032   -3.4703    2.3070 H   0  0  0  0  0
   -1.9257    0.3273   -0.3808 H   0  0  0  0  0
   -3.3034    0.8418    0.5871 H   0  0  0  0  0
   -3.1030   -1.7375   -1.0260 H   0  0  0  0  0
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   -8.0621   -4.9137    2.6991 H   0  0  0  0  0
   -9.9711   -3.3410    2.8634 H   0  0  0  0  0
  -10.0294   -1.3205    1.4275 H   0  0  0  0  0
   -8.2229   -0.8553   -0.1417 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
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 10 13  1  0  0  0
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 26 27  2  0  0  0
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 30 31  2  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL198505

>  <PubChem CID>
10410351

>  <Formula>
C28H29ClN2

>  <Molecular Weight>
429.004000

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

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCC1C2=CC=C(C=C2)Cl)CCCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CCC1C2=CC=C(C=C2)Cl)CCCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H29ClN2/c29-27-14-12-23(13-15-27)24-16-20-31(21-17-24)19-7-18-28(22-30,25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-15,24H,7,16-21H2

>  <InChI Key>
JFDZJGIBIWMOJQ-UHFFFAOYSA-N

