-ISIS-  08091621332D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2750    0.1833    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    1.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.3083    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2833    1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    1.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833    2.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  1  2  0  0  0  0
  9  3  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  CHG  2   1   1   5  -1
M  END
>  <ID> (BBL000537)
BBL000537

>  <Rotatable_Bonds> (BBL000537)
0

>  <logP> (BBL000537)
1.46

>  <PSA> (BBL000537)
74.92

>  <H_Donors> (BBL000537)
1

>  <H_Acceptors> (BBL000537)
3

>  <Number_of_rings> (BBL000537)
1

>  <NAME> (BBL000537)
N-(4-methyl-2-nitrophenyl)acetamide

>  <Mol_Weight> (BBL000537)
194.19

>  <Mol_Formula> (BBL000537)
C9H10N2O3

>  <Smiles> (BBL000537)
CC(=O)Nc1ccc(cc1[N+](=O)[O-])C

>  <CAS_Number> (BBL000537)
612-45-3

>  <Alternative_identifier> (BBL000537)
MFCD00024538

$$$$