-ISIS-  08091621332D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.3333   -0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -1.3708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -0.6833    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0542    1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708   -1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208    1.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708   -2.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375   -1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375   -0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458    2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208    2.5750    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  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  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  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
  3  5  2  0  0  0  0
 14 13  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
>  <ID> (BBL000805)
BBL000805

>  <Rotatable_Bonds> (BBL000805)
3

>  <logP> (BBL000805)
3.536

>  <PSA> (BBL000805)
76.54

>  <H_Donors> (BBL000805)
0

>  <H_Acceptors> (BBL000805)
3

>  <Number_of_rings> (BBL000805)
3

>  <NAME> (BBL000805)
ethyl 7-oxo-2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

>  <Mol_Weight> (BBL000805)
289.36

>  <Mol_Formula> (BBL000805)
C15H15NO3S

>  <Smiles> (BBL000805)
CCOC(=O)c1c(sc2c1CCCC2=O)n1cccc1

>  <Alternative_identifier> (BBL000805)
MFCD00427049

$$$$