-ISIS-  08251613552D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.7667    0.5292    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4000   -0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667   -1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -2.3083    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1292    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    2.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042    0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    3.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    3.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    0.2792    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -3.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5 14  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  3  0  0  0  0
 10  6  2  0  0  0  0
 11 13  3  0  0  0  0
 12  4  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 15  1  1  0  0  0  0
 16  1  2  0  0  0  0
 17  6  1  0  0  0  0
 18 12  2  0  0  0  0
 19 26  1  0  0  0  0
 20 18  1  0  0  0  0
 21  7  1  0  0  0  0
 22  7  1  0  0  0  0
 23 12  1  0  0  0  0
 24 23  2  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 24  1  0  0  0  0
  5  2  2  0  0  0  0
 19 25  1  0  0  0  0
 27 20  2  0  0  0  0
M  CHG  2   1   1  15  -1
M  END
>  <ID> (STK292967)
STK292967

>  <Rotatable_Bonds> (STK292967)
2

>  <logP> (STK292967)
3.663

>  <PSA> (STK292967)
105.87

>  <H_Donors> (STK292967)
0

>  <H_Acceptors> (STK292967)
3

>  <Number_of_rings> (STK292967)
3

>  <NAME> (STK292967)
3-{(Z)-1-cyano-2-[2-(morpholin-4-yl)-5-nitrophenyl]ethenyl}benzonitrile

>  <Mol_Weight> (STK292967)
360.37

>  <Mol_Formula> (STK292967)
C20H16N4O3

>  <Smiles> (STK292967)
N#Cc1cccc(c1)/C(=C/c1cc(ccc1N1CCOCC1)[N+](=O)[O-])/C#N

$$$$