-ISIS-  08091621332D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.6208    0.0083    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2083    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917    0.0083    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3792    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -0.5042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1625    0.4958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8875    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000   -1.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    1.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    0.8708    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8917   -0.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792    1.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -0.9917    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  9  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9 16  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  2  0  0  0  0
 13  2  2  0  0  0  0
 14  4  1  0  0  0  0
 15  4  2  0  0  0  0
 16 11  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19  8  1  0  0  0  0
 20  7  1  0  0  0  0
 21  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  2  0  0  0  0
 17 18  2  0  0  0  0
M  CHG  2   4   1  14  -1
M  END
>  <ID> (BBL000762)
BBL000762

>  <Rotatable_Bonds> (BBL000762)
1

>  <logP> (BBL000762)
1.105

>  <PSA> (BBL000762)
103.43

>  <H_Donors> (BBL000762)
1

>  <H_Acceptors> (BBL000762)
5

>  <Number_of_rings> (BBL000762)
3

>  <NAME> (BBL000762)
2-(2-hydroxy-4-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione

>  <Mol_Weight> (BBL000762)
288.26

>  <Mol_Formula> (BBL000762)
C14H12N2O5

>  <Smiles> (BBL000762)
O=C1C2CC=CCC2C(=O)N1c1ccc(cc1O)[N+](=O)[O-]

>  <Alternative_identifier> (BBL000762)
MFCD05098767

$$$$