-ISIS-  08091621332D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.1708   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  8  1  0  0  0  0
  4  3  2  0  0  0  0
  5  7  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  1  0  0  0  0
 12 13  1  0  0  0  0
 13 11  2  0  0  0  0
 12 10  2  0  0  0  0
M  END
>  <ID> (BBL000513)
BBL000513

>  <Rotatable_Bonds> (BBL000513)
5

>  <logP> (BBL000513)
2.56

>  <PSA> (BBL000513)
62.6

>  <H_Donors> (BBL000513)
1

>  <H_Acceptors> (BBL000513)
2

>  <Number_of_rings> (BBL000513)
1

>  <NAME> (BBL000513)
[(2-methylbenzyl)sulfanyl]acetic acid

>  <Mol_Weight> (BBL000513)
196.27

>  <Mol_Formula> (BBL000513)
C10H12O2S

>  <Smiles> (BBL000513)
OC(=O)CSCc1ccccc1C

>  <CAS_Number> (BBL000513)
18926-49-3

>  <Alternative_identifier> (BBL000513)
MFCD03547593

$$$$