-ISIS-  08091621332D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.4417   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    1.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4333   -0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4250    0.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  3  1  0  0  0  0
 11  3  2  0  0  0  0
 12  2  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  2  0  0  0  0
  5  9  1  0  0  0  0
 18 14  2  0  0  0  0
 19 16  2  0  0  0  0
M  CHG  2   3   1  10  -1
M  END
>  <ID> (BBL000384)
BBL000384

>  <Rotatable_Bonds> (BBL000384)
1

>  <logP> (BBL000384)
3.585

>  <PSA> (BBL000384)
72.12

>  <H_Donors> (BBL000384)
0

>  <H_Acceptors> (BBL000384)
4

>  <Number_of_rings> (BBL000384)
3

>  <NAME> (BBL000384)
3-(2-nitrophenyl)-2H-chromen-2-one

>  <Mol_Weight> (BBL000384)
267.24

>  <Mol_Formula> (BBL000384)
C15H9NO4

>  <Smiles> (BBL000384)
O=c1oc2ccccc2cc1c1ccccc1[N+](=O)[O-]

>  <Alternative_identifier> (BBL000384)
MFCD09754377

$$$$