-ISIS-  08091621332D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.6167   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042   -1.3167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -0.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    1.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -2.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -2.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   -1.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875    0.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    2.5208    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 17  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 19 10  1  0  0  0  0
 20  8  1  0  0  0  0
 21 15  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
  3  4  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
>  <ID> (BBL000728)
BBL000728

>  <Rotatable_Bonds> (BBL000728)
7

>  <logP> (BBL000728)
2.845

>  <PSA> (BBL000728)
138.01

>  <H_Donors> (BBL000728)
2

>  <H_Acceptors> (BBL000728)
6

>  <Number_of_rings> (BBL000728)
2

>  <NAME> (BBL000728)
4-{[3-(ethoxycarbonyl)-7-oxo-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-4-oxobutanoic acid

>  <Mol_Weight> (BBL000728)
339.37

>  <Mol_Formula> (BBL000728)
C15H17NO6S

>  <Smiles> (BBL000728)
CCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCC2=O

>  <Alternative_identifier> (BBL000728)
MFCD00397379

$$$$