
 CHEMBL141713

 65 68  0  0  0  0  0  0  0  0999 V2000
   -2.6123    7.9769    2.7672 C   0  0  0  0  0
   -1.4261    8.7138    3.0339 O   0  0  0  0  0
   -0.3400    8.4336    2.2535 C   0  0  0  0  0
   -0.2944    7.5329    1.1961 C   0  0  0  0  0
    0.8965    7.3468    0.4784 C   0  0  0  0  0
    2.0784    8.0458    0.7941 C   0  0  0  0  0
    2.0017    8.9523    1.8618 C   0  0  0  0  0
    0.8129    9.1430    2.5778 C   0  0  0  0  0
    3.3647    7.8286   -0.0215 C   0  0  0  0  0
    3.6931    9.0414   -0.9117 C   0  0  0  0  0
    4.4889   10.1237   -0.1905 C   0  0  0  0  0
    5.7059    9.6286    0.4643 N   0  0  0  0  0
    5.3868    8.5591    1.4209 C   0  0  0  0  0
    4.5783    7.4023    0.8311 C   0  0  0  0  0
    6.7841    9.2365   -0.4563 C   0  0  0  0  0
    7.2799   10.3608   -1.3834 C   0  0  0  0  0
    7.7353   11.6164   -0.6095 C   0  0  0  0  0
    8.2241   12.8188   -1.4996 C   0  0  0  0  0
    9.4667   12.3626   -2.1970 C   0  0  0  0  0
   10.4214   11.9785   -2.7399 N   0  0  0  0  0
    7.0756   13.1908   -2.4864 C   0  0  0  0  0
    7.2318   13.1438   -3.8853 C   0  0  0  0  0
    6.1910   13.5195   -4.7401 C   0  0  0  0  0
    4.9736   13.9480   -4.2183 C   0  0  0  0  0
    4.7918   13.9998   -2.8407 C   0  0  0  0  0
    5.8296   13.6267   -1.9832 C   0  0  0  0  0
    8.6271   14.0546   -0.6360 C   0  0  0  0  0
    9.0991   13.9272    0.6848 C   0  0  0  0  0
    9.4947   15.0457    1.4261 C   0  0  0  0  0
    9.4330   16.3170    0.8660 C   0  0  0  0  0
    8.9889   16.4717   -0.4417 C   0  0  0  0  0
    8.6042   15.3546   -1.1878 C   0  0  0  0  0
    3.1128    6.7235   -0.9211 O   0  0  0  0  0
   -3.3721    8.2957    3.4872 H   0  0  0  0  0
   -2.4509    6.9029    2.9075 H   0  0  0  0  0
   -2.9928    8.1927    1.7635 H   0  0  0  0  0
   -1.1622    6.9563    0.8948 H   0  0  0  0  0
    0.8836    6.6337   -0.3447 H   0  0  0  0  0
    2.8534    9.5461    2.1694 H   0  0  0  0  0
    0.7906    9.8563    3.3984 H   0  0  0  0  0
    2.7726    9.4757   -1.3233 H   0  0  0  0  0
    4.2655    8.7143   -1.7903 H   0  0  0  0  0
    4.7228   10.9274   -0.8955 H   0  0  0  0  0
    3.8632   10.6169    0.5602 H   0  0  0  0  0
    6.3106    8.1611    1.8610 H   0  0  0  0  0
    4.8578    8.9960    2.2728 H   0  0  0  0  0
    5.2586    6.7971    0.2158 H   0  0  0  0  0
    4.2584    6.7293    1.6375 H   0  0  0  0  0
    6.4899    8.3802   -1.0746 H   0  0  0  0  0
    7.6469    8.9062    0.1375 H   0  0  0  0  0
    6.5004   10.6027   -2.1120 H   0  0  0  0  0
    8.1233    9.9650   -1.9621 H   0  0  0  0  0
    8.5442   11.2885    0.0568 H   0  0  0  0  0
    6.9239   11.9580    0.0454 H   0  0  0  0  0
    8.1652   12.8255   -4.3467 H   0  0  0  0  0
    6.3363   13.4840   -5.8170 H   0  0  0  0  0
    4.1700   14.2470   -4.8867 H   0  0  0  0  0
    3.8446   14.3419   -2.4302 H   0  0  0  0  0
    5.6621   13.6984   -0.9096 H   0  0  0  0  0
    9.1880   12.9590    1.1696 H   0  0  0  0  0
    9.8605   14.9194    2.4423 H   0  0  0  0  0
    9.7415   17.1840    1.4438 H   0  0  0  0  0
    8.9476   17.4617   -0.8890 H   0  0  0  0  0
    8.2819   15.5219   -2.2146 H   0  0  0  0  0
    3.9036    6.5976   -1.4711 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
 12 15  1  0  0  0
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 18 21  1  0  0  0
 18 19  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
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 23 24  2  0  0  0
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 25 26  2  0  0  0
 25 58  1  0  0  0
 26 59  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
 31 63  1  0  0  0
 32 64  1  0  0  0
 33 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL141713

>  <PubChem CID>
10670785

>  <Formula>
C29H32N2O2

>  <Molecular Weight>
440.587000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2(CCN(CC2)CCCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2(CCN(CC2)CCCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4)O

>  <InChI Std. ID>
InChI=1S/C29H32N2O2/c1-33-27-15-13-26(14-16-27)29(32)18-21-31(22-19-29)20-8-17-28(23-30,24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-16,32H,8,17-22H2,1H3

>  <InChI Key>
FFRLOIAKURWWBT-UHFFFAOYSA-N

