-ISIS-  08091621332D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.3042   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -1.4792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -1.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -2.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    0.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -0.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    1.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -2.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
 12  9  2  0  0  0  0
 13  3  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
  4  3  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <ID> (BBL000711)
BBL000711

>  <Rotatable_Bonds> (BBL000711)
4

>  <logP> (BBL000711)
2.228

>  <PSA> (BBL000711)
116.23

>  <H_Donors> (BBL000711)
2

>  <H_Acceptors> (BBL000711)
4

>  <Number_of_rings> (BBL000711)
2

>  <NAME> (BBL000711)
ethyl (7Z)-2-(acetylamino)-7-(hydroxyimino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

>  <Mol_Weight> (BBL000711)
296.35

>  <Mol_Formula> (BBL000711)
C13H16N2O4S

>  <Smiles> (BBL000711)
CCOC(=O)c1c(NC(=O)C)sc2c1CCC/C/2=N/O

>  <Alternative_identifier> (BBL000711)
MFCD00550028

$$$$