
 CHEMBL356764

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.6186    1.3198   -0.4610 C   0  0  0  0  0
    0.4750    1.5437    0.5323 C   0  0  0  0  0
   -0.4204    0.3792    0.6096 N   0  0  0  0  0
    0.3270   -0.8303    1.0042 C   0  0  0  0  0
    1.4613   -1.1426    0.0274 C   0  0  0  0  0
    2.4216    0.0466   -0.1564 C   0  0  0  0  0
    3.4797   -0.1646   -1.2492 C   0  0  0  0  0
    4.7427    0.4536   -1.1391 C   0  0  0  0  0
    5.7259    0.2892   -2.1198 C   0  0  0  0  0
    5.4593   -0.4916   -3.2377 C   0  0  0  0  0
    4.2160   -1.0969   -3.3862 C   0  0  0  0  0
    3.2326   -0.9279   -2.4041 C   0  0  0  0  0
    6.6663   -0.7050   -4.4446 Cl  0  0  0  0  0
    3.1431    0.2243    1.0768 O   0  0  0  0  0
   -1.5332    0.5863    1.5549 C   0  0  0  0  0
   -2.4500    1.7795    1.2510 C   0  0  0  0  0
   -3.0433    1.8368   -0.1662 C   0  0  0  0  0
   -3.9046    0.6234   -0.5854 C   0  0  0  0  0
   -5.0206    0.3999    0.3645 C   0  0  0  0  0
   -5.8801    0.2398    1.1252 N   0  0  0  0  0
   -4.4402    0.8015   -2.0076 C   0  0  0  0  0
   -5.2710    1.9050   -2.3061 C   0  0  0  0  0
   -5.7906    2.1000   -3.5875 C   0  0  0  0  0
   -5.4999    1.1938   -4.5998 C   0  0  0  0  0
   -4.6896    0.0928   -4.3289 C   0  0  0  0  0
   -4.1623   -0.1054   -3.0460 C   0  0  0  0  0
   -3.1722   -1.5037   -2.8184 Cl  0  0  0  0  0
    1.2002    1.2677   -1.4755 H   0  0  0  0  0
    2.2735    2.2004   -0.4308 H   0  0  0  0  0
   -0.0745    2.4244    0.1831 H   0  0  0  0  0
    0.8756    1.7939    1.5226 H   0  0  0  0  0
    0.7223   -0.7313    2.0233 H   0  0  0  0  0
   -0.3510   -1.6932    1.0129 H   0  0  0  0  0
    2.0125   -2.0167    0.3971 H   0  0  0  0  0
    0.9955   -1.4304   -0.9213 H   0  0  0  0  0
    4.9744    1.0686   -0.2706 H   0  0  0  0  0
    6.6923    0.7705   -1.9989 H   0  0  0  0  0
    4.0006   -1.7016   -4.2631 H   0  0  0  0  0
    2.2715   -1.4051   -2.5725 H   0  0  0  0  0
    2.5140    0.4101    1.7898 H   0  0  0  0  0
   -1.1440    0.7077    2.5748 H   0  0  0  0  0
   -2.1555   -0.3175    1.5706 H   0  0  0  0  0
   -1.9051    2.7139    1.4336 H   0  0  0  0  0
   -3.2652    1.7785    1.9852 H   0  0  0  0  0
   -2.2322    1.9651   -0.8945 H   0  0  0  0  0
   -3.6367    2.7590   -0.2190 H   0  0  0  0  0
   -3.2629   -0.2602   -0.5349 H   0  0  0  0  0
   -5.5358    2.6271   -1.5343 H   0  0  0  0  0
   -6.4286    2.9575   -3.7905 H   0  0  0  0  0
   -5.9075    1.3400   -5.5970 H   0  0  0  0  0
   -4.4737   -0.6145   -5.1265 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  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 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
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 17 46  1  0  0  0
 18 21  1  0  0  0
 18 19  1  0  0  0
 18 47  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 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
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 26 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL356764

>  <PubChem CID>
10501338

>  <Formula>
C22H24Cl2N2O

>  <Molecular Weight>
403.347000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C#N)C3=CC=CC=C3Cl

>  <Isomeric SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C#N)C3=CC=CC=C3Cl

>  <InChI Std. ID>
InChI=1S/C22H24Cl2N2O/c23-19-9-7-18(8-10-19)22(27)11-14-26(15-12-22)13-3-4-17(16-25)20-5-1-2-6-21(20)24/h1-2,5-10,17,27H,3-4,11-15H2

>  <InChI Key>
AAGZGAWWUCIKSD-UHFFFAOYSA-N

