-ISIS-  08091621332D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.0167   -0.6708    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.0083   -3.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625   -2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -1.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -3.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333   -3.9208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -2.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500   -1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -0.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -3.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -4.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458    1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    3.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    3.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10  1  2  0  0  0  0
 11  7  2  0  0  0  0
 12  5  2  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  5  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 18 17  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <ID> (BBL000905)
BBL000905

>  <Rotatable_Bonds> (BBL000905)
3

>  <logP> (BBL000905)
4.577

>  <PSA> (BBL000905)
120.09

>  <H_Donors> (BBL000905)
2

>  <H_Acceptors> (BBL000905)
4

>  <Number_of_rings> (BBL000905)
2

>  <NAME> (BBL000905)
3-{[(4-propylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid

>  <Mol_Weight> (BBL000905)
325.41

>  <Mol_Formula> (BBL000905)
C14H15NO4S2

>  <Smiles> (BBL000905)
CCCc1ccc(cc1)S(=O)(=O)Nc1ccsc1C(=O)O

>  <Alternative_identifier> (BBL000905)
MFCD13696880

$$$$