-ISIS-  08091621332D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.0167    0.1958    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2542   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -0.7375    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.9542   -2.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292   -3.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    1.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -0.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167    0.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -2.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   -3.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    2.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    2.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917    3.8500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  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 19  1  0  0  0  0
 17  4  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 16  1  0  0  0  0
 16 18  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <ID> (BBL000909)
BBL000909

>  <Rotatable_Bonds> (BBL000909)
2

>  <logP> (BBL000909)
2.146

>  <PSA> (BBL000909)
111.3

>  <H_Donors> (BBL000909)
1

>  <H_Acceptors> (BBL000909)
4

>  <Number_of_rings> (BBL000909)
2

>  <NAME> (BBL000909)
3-{[(4-bromophenyl)sulfonyl](methyl)amino}thiophene-2-carboxylic acid

>  <Mol_Weight> (BBL000909)
376.25

>  <Mol_Formula> (BBL000909)
C12H10BrNO4S2

>  <Smiles> (BBL000909)
Brc1ccc(cc1)S(=O)(=O)N(c1ccsc1C(=O)O)C

>  <Alternative_identifier> (BBL000909)
MFCD18804084

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