-ISIS-  08091621332D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.1333   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -1.3792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -0.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458    1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    1.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208    1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -2.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    0.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333    1.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    2.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208    2.5708    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  6  1  0  0  0  0
  9  4  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  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
  4  3  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <ID> (BBL000796)
BBL000796

>  <Rotatable_Bonds> (BBL000796)
4

>  <logP> (BBL000796)
4.425

>  <PSA> (BBL000796)
109.94

>  <H_Donors> (BBL000796)
1

>  <H_Acceptors> (BBL000796)
5

>  <Number_of_rings> (BBL000796)
2

>  <NAME> (BBL000796)
ethyl 2-[(methoxycarbonyl)amino]-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

>  <Mol_Weight> (BBL000796)
297.33

>  <Mol_Formula> (BBL000796)
C13H15NO5S

>  <Smiles> (BBL000796)
CCOC(=O)c1c(NC(=O)OC)sc2c1CCCC2=O

>  <Alternative_identifier> (BBL000796)
MFCD00426583

$$$$