-ISIS-  08091621332D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.2042   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.7708    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6042   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042   -1.7667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    0.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    0.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    1.7708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    0.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542    0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -1.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000   -1.5375    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  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
  5  6  1  0  0  0  0
 18 16  2  0  0  0  0
M  END
>  <ID> (BBL000968)
BBL000968

>  <Rotatable_Bonds> (BBL000968)
4

>  <logP> (BBL000968)
4.316

>  <PSA> (BBL000968)
97.06

>  <H_Donors> (BBL000968)
0

>  <H_Acceptors> (BBL000968)
4

>  <Number_of_rings> (BBL000968)
2

>  <NAME> (BBL000968)
ethyl 3-(chlorosulfonyl)-4-(4-methylphenyl)thiophene-2-carboxylate

>  <Mol_Weight> (BBL000968)
344.84

>  <Mol_Formula> (BBL000968)
C14H13ClO4S2

>  <Smiles> (BBL000968)
CCOC(=O)c1scc(c1S(=O)(=O)Cl)c1ccc(cc1)C

>  <Alternative_identifier> (BBL000968)
MFCD18804124

$$$$