
 CHEMBL130356

 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.6494   -0.0965    2.7119 C   0  0  0  0  0
   -0.0382    1.2075    2.2867 C   0  0  0  0  0
    0.8293   -0.0221    2.4186 C   0  0  0  0  0
    1.3791   -0.7084    1.2017 C   0  0  0  0  0
    2.8145   -0.4431    1.0283 N   0  0  0  0  0
    3.3792   -1.2649   -0.0533 C   0  0  0  0  0
    2.9601   -0.8195   -1.4605 C   0  0  0  0  0
    3.2324    0.6720   -1.7226 C   0  0  0  0  0
    2.6969    1.5120   -0.5489 C   0  0  0  0  0
    3.1376    0.9733    0.8138 C   0  0  0  0  0
    4.7303    0.9157   -1.9957 C   0  0  0  0  0
    5.0240    2.3413   -2.4388 C   0  0  0  0  0
    4.1942    3.0503   -3.0021 O   0  0  0  0  0
    6.3773    2.8951   -2.1659 C   0  0  0  0  0
    6.5048    4.2746   -1.9601 C   0  0  0  0  0
    7.7547    4.8291   -1.6711 C   0  0  0  0  0
    8.8850    4.0085   -1.6001 C   0  0  0  0  0
    8.7608    2.6328   -1.8271 C   0  0  0  0  0
    7.5095    2.0749   -2.1090 C   0  0  0  0  0
   10.1682    4.5734   -1.2928 C   0  0  0  0  0
   11.2049    5.0232   -1.0395 N   0  0  0  0  0
   -0.9551   -0.1993    3.7470 H   0  0  0  0  0
   -1.2937   -0.6101    2.0074 H   0  0  0  0  0
    0.0726    1.9866    3.0320 H   0  0  0  0  0
   -0.2744    1.5764    1.2949 H   0  0  0  0  0
    1.4948   -0.0997    3.2718 H   0  0  0  0  0
    0.7959   -0.4401    0.3135 H   0  0  0  0  0
    1.2369   -1.7853    1.3576 H   0  0  0  0  0
    3.1106   -2.3188    0.0925 H   0  0  0  0  0
    4.4734   -1.2377    0.0251 H   0  0  0  0  0
    3.4766   -1.4362   -2.2059 H   0  0  0  0  0
    1.8894   -1.0137   -1.5997 H   0  0  0  0  0
    2.6774    0.9609   -2.6249 H   0  0  0  0  0
    3.0123    2.5573   -0.6385 H   0  0  0  0  0
    1.6012    1.5275   -0.5971 H   0  0  0  0  0
    4.2237    1.0959    0.9163 H   0  0  0  0  0
    2.7188    1.5983    1.6103 H   0  0  0  0  0
    5.0674    0.2553   -2.8039 H   0  0  0  0  0
    5.3176    0.6850   -1.1016 H   0  0  0  0  0
    5.6287    4.9196   -2.0142 H   0  0  0  0  0
    7.8362    5.9017   -1.5015 H   0  0  0  0  0
    9.6370    1.9872   -1.7861 H   0  0  0  0  0
    7.4423    1.0059   -2.2940 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  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 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 43  1  0  0  0
 20 21  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL130356

>  <PubChem CID>
9795762

>  <Formula>
C18H22N2O

>  <Molecular Weight>
282.387000

>  <IUPAC Name>
4-[2-[1-(cyclopropylmethyl)piperidin-4-yl]acetyl]benzonitrile

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC1CN2CCC(CC2)CC(=O)C3=CC=C(C=C3)C#N

>  <Isomeric SMILES>
C1CC1CN2CCC(CC2)CC(=O)C3=CC=C(C=C3)C#N

>  <InChI Std. ID>
InChI=1S/C18H22N2O/c19-12-15-3-5-17(6-4-15)18(21)11-14-7-9-20(10-8-14)13-16-1-2-16/h3-6,14,16H,1-2,7-11,13H2

>  <InChI Key>
PEWGDLTXNPKKLN-UHFFFAOYSA-N

