-ISIS-  08091621332D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.5500    0.6708    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.3292    0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    1.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -0.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -1.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -1.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792   -0.1292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9 12  1  0  0  0  0
 10  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 13  9  2  0  0  0  0
M  END
>  <ID> (BBL000358)
BBL000358

>  <Rotatable_Bonds> (BBL000358)
4

>  <logP> (BBL000358)
1.502

>  <PSA> (BBL000358)
79.82

>  <H_Donors> (BBL000358)
1

>  <H_Acceptors> (BBL000358)
4

>  <Number_of_rings> (BBL000358)
1

>  <NAME> (BBL000358)
[(4-chlorobenzyl)sulfonyl]acetic acid

>  <Mol_Weight> (BBL000358)
248.69

>  <Mol_Formula> (BBL000358)
C9H9ClO4S

>  <Smiles> (BBL000358)
OC(=O)CS(=O)(=O)Cc1ccc(cc1)Cl

>  <CAS_Number> (BBL000358)
118672-20-1

>  <Alternative_identifier> (BBL000358)
MFCD06208470

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