-ISIS-  08091621332D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.1750    0.6458    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4167   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    1.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250   -1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208   -1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <ID> (BBL000361)
BBL000361

>  <Rotatable_Bonds> (BBL000361)
5

>  <logP> (BBL000361)
0.726

>  <PSA> (BBL000361)
79.82

>  <H_Donors> (BBL000361)
1

>  <H_Acceptors> (BBL000361)
4

>  <Number_of_rings> (BBL000361)
1

>  <NAME> (BBL000361)
3-(benzylsulfonyl)propanoic acid

>  <Mol_Weight> (BBL000361)
228.27

>  <Mol_Formula> (BBL000361)
C10H12O4S

>  <Smiles> (BBL000361)
OC(=O)CCS(=O)(=O)Cc1ccccc1

>  <CAS_Number> (BBL000361)
90396-02-4

>  <Alternative_identifier> (BBL000361)
MFCD00224765

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