-ISIS-  08091621332D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.1708   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    0.0042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708   -0.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    0.5083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4458    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    0.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833   -1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -0.9958    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  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <ID> (BBL000512)
BBL000512

>  <Rotatable_Bonds> (BBL000512)
4

>  <logP> (BBL000512)
2.447

>  <PSA> (BBL000512)
62.6

>  <H_Donors> (BBL000512)
1

>  <H_Acceptors> (BBL000512)
2

>  <Number_of_rings> (BBL000512)
1

>  <NAME> (BBL000512)
2-(benzylsulfanyl)propanoic acid

>  <Mol_Weight> (BBL000512)
196.27

>  <Mol_Formula> (BBL000512)
C10H12O2S

>  <Smiles> (BBL000512)
CC(C(=O)O)SCc1ccccc1

>  <CAS_Number> (BBL000512)
2899-64-1

>  <Alternative_identifier> (BBL000512)
MFCD00052369

$$$$