
 CHEMBL344989

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.0513    0.7786   -0.2757 C   0  0  0  0  0
    1.1241    0.9902    0.9221 C   0  0  0  0  0
    0.6996   -0.2732    1.5512 N   0  0  0  0  0
    1.8496   -1.1039    1.9404 C   0  0  0  0  0
    2.7751   -1.3888    0.7548 C   0  0  0  0  0
    3.2621   -0.0974    0.0761 C   0  0  0  0  0
    4.1117   -0.3354   -1.1795 C   0  0  0  0  0
    5.1678    0.5438   -1.4969 C   0  0  0  0  0
    5.9617    0.3544   -2.6318 C   0  0  0  0  0
    5.7049   -0.7154   -3.4798 C   0  0  0  0  0
    4.6540   -1.5857   -3.2083 C   0  0  0  0  0
    3.8591   -1.3922   -2.0719 C   0  0  0  0  0
    6.6852   -0.9612   -4.8718 Cl  0  0  0  0  0
    4.1058    0.5973    1.0130 O   0  0  0  0  0
   -0.1720    0.0328    2.7027 C   0  0  0  0  0
   -0.8513   -1.1829    3.3476 C   0  0  0  0  0
   -1.7395   -1.9682    2.3738 C   0  0  0  0  0
   -2.5306   -3.0993    3.0677 C   0  0  0  0  0
   -3.6044   -3.5841    2.1639 C   0  0  0  0  0
   -4.4375   -3.9589    1.4510 N   0  0  0  0  0
   -1.6176   -4.2374    3.5341 C   0  0  0  0  0
   -1.1202   -5.1675    2.5970 C   0  0  0  0  0
   -0.2783   -6.2097    2.9900 C   0  0  0  0  0
    0.0993   -6.3382    4.3218 C   0  0  0  0  0
   -0.3662   -5.4240    5.2647 C   0  0  0  0  0
   -1.2210   -4.3778    4.8837 C   0  0  0  0  0
   -1.6455   -3.4578    5.9020 C   0  0  0  0  0
   -1.9837   -2.6882    6.7017 N   0  0  0  0  0
    1.4772    0.3218   -1.0931 H   0  0  0  0  0
    2.3832    1.7634   -0.6293 H   0  0  0  0  0
    0.2392    1.5322    0.5651 H   0  0  0  0  0
    1.6136    1.6421    1.6573 H   0  0  0  0  0
    2.4120   -0.6387    2.7591 H   0  0  0  0  0
    1.5018   -2.0758    2.3080 H   0  0  0  0  0
    3.6316   -1.9746    1.1114 H   0  0  0  0  0
    2.2211   -2.0225    0.0524 H   0  0  0  0  0
    5.3889    1.3888   -0.8464 H   0  0  0  0  0
    6.7757    1.0433   -2.8392 H   0  0  0  0  0
    4.4448   -2.4176   -3.8756 H   0  0  0  0  0
    3.0386   -2.0851   -1.9074 H   0  0  0  0  0
    3.5829    0.8470    1.7894 H   0  0  0  0  0
   -0.9698    0.7131    2.3765 H   0  0  0  0  0
    0.3958    0.5666    3.4766 H   0  0  0  0  0
   -1.4704   -0.8165    4.1761 H   0  0  0  0  0
   -0.0966   -1.8372    3.7950 H   0  0  0  0  0
   -1.1331   -2.3753    1.5547 H   0  0  0  0  0
   -2.4469   -1.2651    1.9129 H   0  0  0  0  0
   -3.0547   -2.6709    3.9305 H   0  0  0  0  0
   -1.3897   -5.0975    1.5428 H   0  0  0  0  0
    0.0815   -6.9236    2.2518 H   0  0  0  0  0
    0.7574   -7.1491    4.6258 H   0  0  0  0  0
   -0.0547   -5.5315    6.3031 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 15  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 14  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
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 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 21  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  3  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
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 26 27  1  0  0  0
 27 28  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL344989

>  <PubChem CID>
10572669

>  <Formula>
C23H24ClN3O

>  <Molecular Weight>
393.915000

>  <IUPAC Name>
2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-cyanobutyl]benzonitrile

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C#N)C3=CC=CC=C3C#N

>  <Isomeric SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C#N)C3=CC=CC=C3C#N

>  <InChI Std. ID>
InChI=1S/C23H24ClN3O/c24-21-9-7-20(8-10-21)23(28)11-14-27(15-12-23)13-3-5-19(17-26)22-6-2-1-4-18(22)16-25/h1-2,4,6-10,19,28H,3,5,11-15H2

>  <InChI Key>
CEWNKOXWSXXSKW-UHFFFAOYSA-N

