-ISIS-  08091621332D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.6583    0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -0.4875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.2042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583   -1.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8792    0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -0.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    1.4792    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  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  2  2  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
  6  4  2  0  0  0  0
M  CHG  2   2   1   7  -1
M  END
>  <ID> (BBL000028)
BBL000028

>  <Rotatable_Bonds> (BBL000028)
1

>  <logP> (BBL000028)
1.098

>  <PSA> (BBL000028)
91.13

>  <H_Donors> (BBL000028)
0

>  <H_Acceptors> (BBL000028)
3

>  <Number_of_rings> (BBL000028)
1

>  <NAME> (BBL000028)
1-(5-nitrothiophen-2-yl)ethanone

>  <Mol_Weight> (BBL000028)
171.18

>  <Mol_Formula> (BBL000028)
C6H5NO3S

>  <Smiles> (BBL000028)
CC(=O)c1ccc(s1)[N+](=O)[O-]

>  <CAS_Number> (BBL000028)
39565-00-9

>  <Alternative_identifier> (BBL000028)
MFCD00041211

$$$$