
 CHEMBL327836

 45 46  0  0  0  0  0  0  0  0999 V2000
    5.4548    7.1223   -1.2705 C   0  0  0  0  0
    4.8815    5.9008   -1.8423 N   0  0  0  0  0
    3.4859    5.7701   -1.4139 C   0  0  0  0  0
    5.6451    4.7027   -1.4393 C   0  0  0  0  0
    6.9954    4.6069   -2.1610 C   0  0  0  0  0
    7.7448    3.3044   -1.8397 C   0  0  0  0  0
    8.0616    3.1044   -0.4150 N   0  0  0  0  0
    8.5957    1.7545   -0.1628 C   0  0  0  0  0
   10.0336    1.5478   -0.6496 C   0  0  0  0  0
   10.9758    2.6106   -0.0882 C   0  0  0  0  0
   10.4249    4.0207   -0.3506 C   0  0  0  0  0
    8.9669    4.1222    0.1536 C   0  0  0  0  0
   11.3390    5.0870    0.2322 C   0  0  0  0  0
   11.4779    5.2750    1.6152 C   0  0  0  0  0
   12.3409    6.2504    2.1203 C   0  0  0  0  0
   13.0834    7.0482    1.2504 C   0  0  0  0  0
   12.9639    6.8724   -0.1299 C   0  0  0  0  0
   12.0942    5.8962   -0.6337 C   0  0  0  0  0
   13.7324    7.6814   -1.0301 C   0  0  0  0  0
   14.3548    8.3323   -1.7610 N   0  0  0  0  0
    6.4630    7.3073   -1.6531 H   0  0  0  0  0
    5.5003    7.0848   -0.1760 H   0  0  0  0  0
    4.8590    7.9965   -1.5573 H   0  0  0  0  0
    2.9019    6.6414   -1.7313 H   0  0  0  0  0
    3.3941    5.6693   -0.3264 H   0  0  0  0  0
    3.0191    4.8971   -1.8836 H   0  0  0  0  0
    5.0702    3.8069   -1.7094 H   0  0  0  0  0
    5.7781    4.6778   -0.3505 H   0  0  0  0  0
    7.6321    5.4671   -1.9326 H   0  0  0  0  0
    6.8224    4.6381   -3.2448 H   0  0  0  0  0
    8.6467    3.2649   -2.4607 H   0  0  0  0  0
    7.1082    2.4756   -2.1771 H   0  0  0  0  0
    7.9415    0.9963   -0.6106 H   0  0  0  0  0
    8.5583    1.5667    0.9184 H   0  0  0  0  0
   10.3835    0.5545   -0.3454 H   0  0  0  0  0
   10.0680    1.5690   -1.7453 H   0  0  0  0  0
   11.1005    2.4418    0.9892 H   0  0  0  0  0
   11.9693    2.4979   -0.5392 H   0  0  0  0  0
   10.4065    4.1706   -1.4383 H   0  0  0  0  0
    8.9424    4.0010    1.2451 H   0  0  0  0  0
    8.5750    5.1317   -0.0136 H   0  0  0  0  0
   10.9213    4.6581    2.3180 H   0  0  0  0  0
   12.4380    6.3838    3.1953 H   0  0  0  0  0
   13.7565    7.8014    1.6560 H   0  0  0  0  0
   12.0106    5.7634   -1.7118 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 39  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 45  1  0  0  0
 19 20  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL327836

>  <PubChem CID>
10084584

>  <Formula>
C17H25N3

>  <Molecular Weight>
271.408000

>  <IUPAC Name>
3-[(3S)-1-[3-(dimethylamino)propyl]piperidin-3-yl]benzonitrile

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)CCCN1CCCC(C1)C2=CC=CC(=C2)C#N

>  <Isomeric SMILES>
CN(C)CCCN1CCC[C@H](C1)C2=CC=CC(=C2)C#N

>  <InChI Std. ID>
InChI=1S/C17H25N3/c1-19(2)9-5-11-20-10-4-8-17(14-20)16-7-3-6-15(12-16)13-18/h3,6-7,12,17H,4-5,8-11,14H2,1-2H3/t17-/m1/s1

>  <InChI Key>
AKBLTSXPRUVMOS-QGZVFWFLSA-N

