-ISIS-  08091621332D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0917    0.1833    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.1292   -2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -0.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -2.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -3.0750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333   -0.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    0.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    2.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -3.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583    0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708    3.8583    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  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  1  2  0  0  0  0
 12  1  2  0  0  0  0
 13 10  2  0  0  0  0
 14  7  2  0  0  0  0
 15  6  1  0  0  0  0
 16  8  2  0  0  0  0
 17 14  1  0  0  0  0
 18  8  1  0  0  0  0
 19  6  1  0  0  0  0
 20  7  1  0  0  0  0
 21 17  1  0  0  0  0
 17 15  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <ID> (BBL000904)
BBL000904

>  <Rotatable_Bonds> (BBL000904)
2

>  <logP> (BBL000904)
4.435

>  <PSA> (BBL000904)
120.09

>  <H_Donors> (BBL000904)
2

>  <H_Acceptors> (BBL000904)
4

>  <Number_of_rings> (BBL000904)
2

>  <NAME> (BBL000904)
3-{[(2,4,6-trimethylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid

>  <Mol_Weight> (BBL000904)
325.41

>  <Mol_Formula> (BBL000904)
C14H15NO4S2

>  <Smiles> (BBL000904)
Cc1cc(C)c(c(c1)C)S(=O)(=O)Nc1ccsc1C(=O)O

>  <Alternative_identifier> (BBL000904)
MFCD13696883

$$$$