-ISIS-  08091621332D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.8625    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    2.0208    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8667    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -0.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    1.5125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7292    3.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    2.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 18 16  2  0  0  0  0
 11  8  1  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  2   2   1   6  -1
M  END
>  <ID> (BBL000739)
BBL000739

>  <Rotatable_Bonds> (BBL000739)
1

>  <logP> (BBL000739)
3.653

>  <PSA> (BBL000739)
67.08

>  <H_Donors> (BBL000739)
1

>  <H_Acceptors> (BBL000739)
3

>  <Number_of_rings> (BBL000739)
2

>  <NAME> (BBL000739)
4-methoxy-2-nitro-N-phenylaniline

>  <Mol_Weight> (BBL000739)
244.25

>  <Mol_Formula> (BBL000739)
C13H12N2O3

>  <Smiles> (BBL000739)
COc1ccc(c(c1)[N+](=O)[O-])Nc1ccccc1

>  <Alternative_identifier> (BBL000739)
MFCD09962463

$$$$