
 CHEMBL143825

 54 56  0  0  0  0  0  0  0  0999 V2000
    3.9191    1.3003   -0.3167 C   0  0  0  0  0
    3.2910    0.0915    0.4172 C   0  0  0  0  0
    3.2898    0.4040    1.9485 C   0  0  0  0  0
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    2.7410   -0.3919    4.3261 C   0  0  0  0  0
    1.9798    0.8103    4.7063 N   0  0  0  0  0
    0.5561    0.7698    4.3466 C   0  0  0  0  0
   -0.2469   -0.2606    5.1393 C   0  0  0  0  0
   -0.0683   -0.0970    6.6620 C   0  0  0  0  0
    1.4079    0.1143    7.0579 C   0  0  0  0  0
    2.1266    1.1090    6.1402 C   0  0  0  0  0
   -0.6607   -1.3144    7.3874 C   0  0  0  0  0
   -1.7829   -1.2003    8.2269 C   0  0  0  0  0
   -2.3259   -2.3193    8.8672 C   0  0  0  0  0
   -1.7539   -3.5727    8.6765 C   0  0  0  0  0
   -0.6446   -3.7173    7.8506 C   0  0  0  0  0
   -0.1045   -2.5976    7.2109 C   0  0  0  0  0
   -2.4220   -4.9503    9.4606 Cl  0  0  0  0  0
   -0.7974    1.0732    7.0722 O   0  0  0  0  0
    1.8616   -0.0083   -0.0157 C   0  0  0  0  0
    0.7526   -0.0761   -0.3454 N   0  0  0  0  0
    4.1239   -1.1513    0.0351 C   0  0  0  0  0
    5.3252   -1.4646    0.7020 C   0  0  0  0  0
    6.0853   -2.5833    0.3458 C   0  0  0  0  0
    5.6761   -3.4019   -0.7008 C   0  0  0  0  0
    4.5114   -3.0978   -1.3965 C   0  0  0  0  0
    3.7469   -1.9836   -1.0374 C   0  0  0  0  0
    3.9106    1.1590   -1.4052 H   0  0  0  0  0
    4.9622    1.4580   -0.0157 H   0  0  0  0  0
    3.3702    2.2264   -0.1053 H   0  0  0  0  0
    2.6901    1.3089    2.1198 H   0  0  0  0  0
    4.3012    0.6562    2.2917 H   0  0  0  0  0
    3.3408   -1.6339    2.6963 H   0  0  0  0  0
    1.7223   -1.0043    2.5121 H   0  0  0  0  0
    3.7886   -0.2471    4.6215 H   0  0  0  0  0
    2.3892   -1.2766    4.8691 H   0  0  0  0  0
    0.4256    0.5947    3.2734 H   0  0  0  0  0
    0.1299    1.7685    4.5079 H   0  0  0  0  0
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    0.0502   -1.2623    4.8074 H   0  0  0  0  0
    1.4654    0.4912    8.0877 H   0  0  0  0  0
    1.9652   -0.8291    7.0475 H   0  0  0  0  0
    1.7467    2.1214    6.3280 H   0  0  0  0  0
    3.1897    1.1523    6.4085 H   0  0  0  0  0
   -2.2533   -0.2320    8.3892 H   0  0  0  0  0
   -3.1951   -2.2011    9.5082 H   0  0  0  0  0
   -0.1971   -4.6952    7.6954 H   0  0  0  0  0
    0.7572   -2.7434    6.5629 H   0  0  0  0  0
   -0.4386    1.8442    6.6049 H   0  0  0  0  0
    5.6974   -0.8444    1.5138 H   0  0  0  0  0
    7.0014   -2.8122    0.8851 H   0  0  0  0  0
    6.2671   -4.2703   -0.9797 H   0  0  0  0  0
    4.1938   -3.7267   -2.2248 H   0  0  0  0  0
    2.8516   -1.7820   -1.6239 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 22  1  0  0  0
  2 20  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 48  1  0  0  0
 19 49  1  0  0  0
 20 21  3  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
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 27 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL143825

>  <PubChem CID>
10786180

>  <Formula>
C23H27ClN2O

>  <Molecular Weight>
382.932000

>  <IUPAC Name>
5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methyl-2-phenylpentanenitrile

>  <XlogP>
4.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(CCCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C#N)C3=CC=CC=C3

>  <Isomeric SMILES>
CC(CCCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C#N)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C23H27ClN2O/c1-22(18-25,19-6-3-2-4-7-19)12-5-15-26-16-13-23(27,14-17-26)20-8-10-21(24)11-9-20/h2-4,6-11,27H,5,12-17H2,1H3

>  <InChI Key>
AICXYDNEZWNITF-UHFFFAOYSA-N

