-ISIS-  08091621332D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.5833   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -0.9458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -0.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708    2.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -2.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583    1.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
  5  4  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <ID> (BBL000094)
BBL000094

>  <Rotatable_Bonds> (BBL000094)
2

>  <logP> (BBL000094)
3.514

>  <PSA> (BBL000094)
94.64

>  <H_Donors> (BBL000094)
2

>  <H_Acceptors> (BBL000094)
3

>  <Number_of_rings> (BBL000094)
2

>  <NAME> (BBL000094)
2-(acetylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

>  <Mol_Weight> (BBL000094)
239.30

>  <Mol_Formula> (BBL000094)
C11H13NO3S

>  <Smiles> (BBL000094)
CC(=O)Nc1sc2c(c1C(=O)O)CCCC2

>  <CAS_Number> (BBL000094)
13130-43-3

>  <Alternative_identifier> (BBL000094)
MFCD00228323

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