-ISIS-  08091621332D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.3042   -0.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.8042   -0.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -0.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -0.8583    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7083   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -0.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -0.0167    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2917   -1.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    1.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625   -1.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -0.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -0.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    1.7375    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  2  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  1  0  0  0  0
  7  9  1  0  0  0  0
  8  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  2  2  0  0  0  0
 14  3  2  0  0  0  0
 15  7  2  0  0  0  0
 16  1  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19  6  2  0  0  0  0
 20 21  2  0  0  0  0
 21 19  1  0  0  0  0
  4  5  1  0  0  0  0
 11  9  2  0  0  0  0
 20  8  1  0  0  0  0
M  CHG  2   7   1  12  -1
M  END
>  <ID> (BBL000838)
BBL000838

>  <Rotatable_Bonds> (BBL000838)
2

>  <logP> (BBL000838)
1.743

>  <PSA> (BBL000838)
83.2

>  <H_Donors> (BBL000838)
0

>  <H_Acceptors> (BBL000838)
4

>  <Number_of_rings> (BBL000838)
3

>  <NAME> (BBL000838)
6-nitro-2-(prop-2-en-1-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

>  <Mol_Weight> (BBL000838)
282.26

>  <Mol_Formula> (BBL000838)
C15H10N2O4

>  <Smiles> (BBL000838)
C=CCn1c(=O)c2cccc3c2c(c1=O)ccc3[N+](=O)[O-]

>  <CAS_Number> (BBL000838)
189183-96-8

>  <Alternative_identifier> (BBL000838)
MFCD00416548

$$$$