-ISIS-  08091621332D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.6292    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125   -0.0792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    0.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083   -0.1292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  0  0  0  0
  6 13  1  0  0  0  0
  7  4  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  1  1  0  0  0  0
 13  3  1  0  0  0  0
  8  4  2  0  0  0  0
M  END
>  <ID> (BBL000373)
BBL000373

>  <Rotatable_Bonds> (BBL000373)
4

>  <logP> (BBL000373)
2.152

>  <PSA> (BBL000373)
62.6

>  <H_Donors> (BBL000373)
1

>  <H_Acceptors> (BBL000373)
2

>  <Number_of_rings> (BBL000373)
1

>  <NAME> (BBL000373)
[(4-fluorobenzyl)sulfanyl]acetic acid

>  <Mol_Weight> (BBL000373)
200.23

>  <Mol_Formula> (BBL000373)
C9H9FO2S

>  <Smiles> (BBL000373)
OC(=O)CSCc1ccc(cc1)F

>  <CAS_Number> (BBL000373)
65051-24-3

>  <Alternative_identifier> (BBL000373)
MFCD03407477

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