
 CHEMBL371031

 64 67  0  0  0  0  0  0  0  0999 V2000
   -0.0856   -0.6648   -3.3453 C   0  0  0  0  0
   -1.4741   -0.2918   -2.8236 C   0  0  0  0  0
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   -7.5324   -3.2428    1.0949 C   0  0  0  0  0
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    0.2668   -1.5168   -2.7485 H   0  0  0  0  0
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    4.3048   -2.5795   -4.5308 H   0  0  0  0  0
    2.0066   -2.0292   -3.9903 H   0  0  0  0  0
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   -8.4175   -3.7062    0.6643 H   0  0  0  0  0
   -6.2471   -4.1250   -0.3514 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
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  2 40  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
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  5 43  1  0  0  0
  5 44  1  0  0  0
  6 18  1  0  0  0
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 36 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL371031

>  <PubChem CID>
11584791

>  <Formula>
C29H28ClF3N2O

>  <Molecular Weight>
513.001000

>  <IUPAC Name>
5-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanenitrile

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C29H28ClF3N2O/c30-26-13-12-24(20-25(26)29(31,32)33)28(36)15-18-35(19-16-28)17-7-14-27(21-34,22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-13,20,36H,7,14-19H2

>  <InChI Key>
KJWMVKZBUSNLLL-UHFFFAOYSA-N

