-ISIS-  08091621332D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1583   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -0.4833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -1.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708    0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7 10  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <ID> (BBL000595)
BBL000595

>  <Rotatable_Bonds> (BBL000595)
3

>  <logP> (BBL000595)
2.339

>  <PSA> (BBL000595)
62.6

>  <H_Donors> (BBL000595)
1

>  <H_Acceptors> (BBL000595)
2

>  <Number_of_rings> (BBL000595)
1

>  <NAME> (BBL000595)
[(4-methylphenyl)sulfanyl]acetic acid

>  <Mol_Weight> (BBL000595)
182.24

>  <Mol_Formula> (BBL000595)
C9H10O2S

>  <Smiles> (BBL000595)
OC(=O)CSc1ccc(cc1)C

>  <CAS_Number> (BBL000595)
3996-29-0

>  <Alternative_identifier> (BBL000595)
MFCD00034675

$$$$