
 CHEMBL53326

 40 40  0  0  0  0  0  0  0  0999 V2000
    1.1063    1.6798    0.7683 C   0  0  0  0  0
    2.6095    1.6368    1.0002 C   0  0  0  0  0
    3.3593    1.2738   -0.2856 C   0  0  0  0  0
    4.8638    1.2220   -0.1159 C   0  0  0  0  0
    5.6201    2.3781    0.1232 C   0  0  0  0  0
    7.0053    2.2838    0.2813 C   0  0  0  0  0
    7.6681    1.0578    0.1231 C   0  0  0  0  0
    6.9368   -0.0990   -0.1636 C   0  0  0  0  0
    5.5351   -0.0044   -0.2665 C   0  0  0  0  0
    7.5194   -1.4433   -0.4450 C   0  0  0  0  0
    6.9556   -2.1695   -1.2645 O   0  0  0  0  0
    8.7503   -1.9178    0.2773 C   0  0  0  0  0
    9.3915    1.1214    0.2186 Cl  0  0  0  0  0
    4.9312    3.5596    0.1888 O   0  0  0  0  0
    5.6465    4.7315   -0.2061 C   0  0  0  0  0
    4.6205    5.7739   -0.6434 C   0  0  0  0  0
    5.2940    7.0674   -1.0947 C   0  0  0  0  0
    4.2725    8.0791   -1.6129 C   0  0  0  0  0
    4.9351    9.3174   -2.0417 C   0  0  0  0  0
    5.4658   10.2927   -2.3792 N   0  0  0  0  0
    0.5888    1.9752    1.6864 H   0  0  0  0  0
    0.7276    0.6989    0.4647 H   0  0  0  0  0
    0.8505    2.4043   -0.0119 H   0  0  0  0  0
    2.8361    0.9073    1.7868 H   0  0  0  0  0
    2.9281    2.6144    1.3775 H   0  0  0  0  0
    3.1220    1.9901   -1.0825 H   0  0  0  0  0
    2.9961    0.3012   -0.6425 H   0  0  0  0  0
    7.5925    3.1689    0.5098 H   0  0  0  0  0
    4.9594   -0.9024   -0.4952 H   0  0  0  0  0
    9.6447   -1.6482   -0.2891 H   0  0  0  0  0
    8.7116   -3.0091    0.3570 H   0  0  0  0  0
    8.7899   -1.5219    1.2946 H   0  0  0  0  0
    6.3197    4.5220   -1.0469 H   0  0  0  0  0
    6.2241    5.1053    0.6470 H   0  0  0  0  0
    3.9242    5.9729    0.1807 H   0  0  0  0  0
    4.0122    5.3586   -1.4571 H   0  0  0  0  0
    6.0258    6.8467   -1.8826 H   0  0  0  0  0
    5.8555    7.4995   -0.2564 H   0  0  0  0  0
    3.5406    8.3062   -0.8296 H   0  0  0  0  0
    3.7202    7.6502   -2.4572 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  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
  3 27  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 29  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL53326

>  <PubChem CID>
15747298

>  <Formula>
C16H20ClNO2

>  <Molecular Weight>
293.791000

>  <IUPAC Name>
5-(4-acetyl-5-chloro-2-propylphenoxy)pentanenitrile

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCC1=C(C=C(C(=C1)C(=O)C)Cl)OCCCCC#N

>  <Isomeric SMILES>
CCCC1=C(C=C(C(=C1)C(=O)C)Cl)OCCCCC#N

>  <InChI Std. ID>
InChI=1S/C16H20ClNO2/c1-3-7-13-10-14(12(2)19)15(17)11-16(13)20-9-6-4-5-8-18/h10-11H,3-7,9H2,1-2H3

>  <InChI Key>
CQVWSUMMAUBWTN-UHFFFAOYSA-N

