-ISIS-  08091621332D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.1417   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -0.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    0.0208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1417   -1.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    0.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  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  3  1  0  0  0  0
 13  7  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
>  <ID> (BBL000599)
BBL000599

>  <Rotatable_Bonds> (BBL000599)
3

>  <logP> (BBL000599)
2.686

>  <PSA> (BBL000599)
62.6

>  <H_Donors> (BBL000599)
1

>  <H_Acceptors> (BBL000599)
2

>  <Number_of_rings> (BBL000599)
1

>  <NAME> (BBL000599)
2-[(4-methylphenyl)sulfanyl]propanoic acid

>  <Mol_Weight> (BBL000599)
196.27

>  <Mol_Formula> (BBL000599)
C10H12O2S

>  <Smiles> (BBL000599)
CC(C(=O)O)Sc1ccc(cc1)C

>  <CAS_Number> (BBL000599)
17431-98-0

>  <Alternative_identifier> (BBL000599)
MFCD06380365

$$$$