-ISIS-  08091621332D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.3542   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    0.7708    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4583   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -1.7667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    0.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    0.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    1.7708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    0.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -1.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -1.5417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  2  0  0  0  0
 10  3  2  0  0  0  0
 11  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  2  0  0  0  0
 14 12  2  0  0  0  0
 15  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
  5  6  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <ID> (BBL000970)
BBL000970

>  <Rotatable_Bonds> (BBL000970)
4

>  <logP> (BBL000970)
3.348

>  <PSA> (BBL000970)
97.06

>  <H_Donors> (BBL000970)
0

>  <H_Acceptors> (BBL000970)
4

>  <Number_of_rings> (BBL000970)
2

>  <NAME> (BBL000970)
methyl 3-(chlorosulfonyl)-4-(3-fluorophenyl)thiophene-2-carboxylate

>  <Mol_Weight> (BBL000970)
334.78

>  <Mol_Formula> (BBL000970)
C12H8ClFO4S2

>  <Smiles> (BBL000970)
COC(=O)c1scc(c1S(=O)(=O)Cl)c1cccc(c1)F

>  <Alternative_identifier> (BBL000970)
MFCD18804126

$$$$