-ISIS-  08091621332D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.4417   -0.0167    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4208    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    0.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -0.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    3.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    1.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -2.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  2  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 15 10  2  0  0  0  0
M  END
>  <ID> (BBL000401)
BBL000401

>  <Rotatable_Bonds> (BBL000401)
6

>  <logP> (BBL000401)
0.417

>  <PSA> (BBL000401)
89.05

>  <H_Donors> (BBL000401)
1

>  <H_Acceptors> (BBL000401)
5

>  <Number_of_rings> (BBL000401)
1

>  <NAME> (BBL000401)
2-[(2-methoxyethyl)sulfonyl]benzoic acid

>  <Mol_Weight> (BBL000401)
244.27

>  <Mol_Formula> (BBL000401)
C10H12O5S

>  <Smiles> (BBL000401)
COCCS(=O)(=O)c1ccccc1C(=O)O

>  <Alternative_identifier> (BBL000401)
MFCD09947378

$$$$