
 CHEMBL2112830

 64 67  0  0  0  0  0  0  0  0999 V2000
    0.1896    0.4554   -2.2523 C   0  0  0  0  0
   -1.2527    0.3894   -1.7438 C   0  0  0  0  0
   -1.3113    0.1364   -0.2959 N   0  0  0  0  0
   -0.5298    1.1390    0.4509 C   0  0  0  0  0
    0.9200    1.2373   -0.0376 C   0  0  0  0  0
    1.0107    1.5709   -1.5521 C   0  0  0  0  0
    2.4862    1.4424   -2.0212 C   0  0  0  0  0
    3.3606    2.3233   -1.3187 O   0  0  0  0  0
    0.5219    2.9964   -1.9167 C   0  0  0  0  0
    0.5981    4.0620   -0.9998 C   0  0  0  0  0
    0.1722    5.3506   -1.3375 C   0  0  0  0  0
   -0.3316    5.6104   -2.6061 C   0  0  0  0  0
   -0.3957    4.5843   -3.5406 C   0  0  0  0  0
    0.0360    3.2973   -3.2037 C   0  0  0  0  0
   -2.6995    0.1301    0.2070 C   0  0  0  0  0
   -3.5774   -0.9628   -0.4208 C   0  0  0  0  0
   -4.9884   -0.9724    0.2028 C   0  0  0  0  0
   -5.9746   -2.0514   -0.3886 C   0  0  0  0  0
   -6.0578   -1.7495   -1.8593 C   0  0  0  0  0
   -6.1264   -1.5041   -2.9961 N   0  0  0  0  0
   -5.4961   -3.5155   -0.1790 C   0  0  0  0  0
   -4.6500   -3.8893    0.8840 C   0  0  0  0  0
   -4.2281   -5.2121    1.0487 C   0  0  0  0  0
   -4.6501   -6.1964    0.1625 C   0  0  0  0  0
   -5.5097   -5.8629   -0.8781 C   0  0  0  0  0
   -5.9388   -4.5423   -1.0396 C   0  0  0  0  0
   -7.3561   -1.8547    0.3129 C   0  0  0  0  0
   -8.5263   -1.5148   -0.3959 C   0  0  0  0  0
   -9.7460   -1.3250    0.2629 C   0  0  0  0  0
   -9.8295   -1.4750    1.6427 C   0  0  0  0  0
   -8.6943   -1.8206    2.3666 C   0  0  0  0  0
   -7.4742   -2.0098    1.7108 C   0  0  0  0  0
    0.6635   -0.5193   -2.0622 H   0  0  0  0  0
    0.1921    0.5591   -3.3424 H   0  0  0  0  0
   -1.7299   -0.4339   -2.2858 H   0  0  0  0  0
   -1.7954    1.3061   -2.0037 H   0  0  0  0  0
   -1.0117    2.1228    0.3985 H   0  0  0  0  0
   -0.5043    0.8548    1.5105 H   0  0  0  0  0
    1.4687    1.9555    0.5806 H   0  0  0  0  0
    1.4092    0.2700    0.1489 H   0  0  0  0  0
    2.5889    1.6452   -3.0940 H   0  0  0  0  0
    2.8572    0.4258   -1.8487 H   0  0  0  0  0
    3.1318    3.2273   -1.6012 H   0  0  0  0  0
    1.0002    3.9195   -0.0003 H   0  0  0  0  0
    0.2385    6.1517   -0.6055 H   0  0  0  0  0
   -0.6656    6.6105   -2.8682 H   0  0  0  0  0
   -0.7795    4.7824   -4.5385 H   0  0  0  0  0
   -0.0181    2.5397   -3.9805 H   0  0  0  0  0
   -3.1694    1.1098    0.0490 H   0  0  0  0  0
   -2.6767   -0.0439    1.2908 H   0  0  0  0  0
   -3.0891   -1.9339   -0.2916 H   0  0  0  0  0
   -3.6691   -0.7845   -1.4958 H   0  0  0  0  0
   -5.4278    0.0257    0.0531 H   0  0  0  0  0
   -4.8880   -1.0803    1.2897 H   0  0  0  0  0
   -4.2933   -3.1622    1.6087 H   0  0  0  0  0
   -3.5655   -5.4714    1.8710 H   0  0  0  0  0
   -4.3146   -7.2226    0.2860 H   0  0  0  0  0
   -5.8490   -6.6305   -1.5692 H   0  0  0  0  0
   -6.6229   -4.3316   -1.8607 H   0  0  0  0  0
   -8.5266   -1.3845   -1.4765 H   0  0  0  0  0
  -10.6325   -1.0588   -0.3080 H   0  0  0  0  0
  -10.7785   -1.3271    2.1512 H   0  0  0  0  0
   -8.7565   -1.9465    3.4447 H   0  0  0  0  0
   -6.6143   -2.2868    2.3164 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 27  1  0  0  0
 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
 22 55  1  0  0  0
 23 24  2  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 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
M  END

>  <Chemical Name>
CHEMBL2112830

>  <PubChem CID>
10693630

>  <Formula>
C29H32N2O

>  <Molecular Weight>
424.588000

>  <IUPAC Name>
5-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]-2,2-diphenylpentanenitrile

>  <XlogP>
5.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C29H32N2O/c30-23-29(26-13-6-2-7-14-26,27-15-8-3-9-16-27)17-10-20-31-21-18-28(24-32,19-22-31)25-11-4-1-5-12-25/h1-9,11-16,32H,10,17-22,24H2

>  <InChI Key>
AOAGDADXAKNKDD-UHFFFAOYSA-N

