-ISIS-  08091621332D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0250    1.2667    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0250   -2.7292    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -0.8250    1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    1.9417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625    2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -2.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833   -2.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583    1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.2542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    3.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7 15  2  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 12  2  2  0  0  0  0
 13  2  2  0  0  0  0
 14  3  2  0  0  0  0
 15 11  1  0  0  0  0
 16  2  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
>  <ID> (BBL000018)
BBL000018

>  <Rotatable_Bonds> (BBL000018)
2

>  <logP> (BBL000018)
-0.348

>  <PSA> (BBL000018)
95.42

>  <H_Donors> (BBL000018)
1

>  <H_Acceptors> (BBL000018)
4

>  <Number_of_rings> (BBL000018)
2

>  <NAME> (BBL000018)
3-chloro-4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid

>  <Mol_Weight> (BBL000018)
288.71

>  <Mol_Formula> (BBL000018)
C10H9ClN2O4S

>  <Smiles> (BBL000018)
CC1=NN(C(=O)C1)c1ccc(cc1Cl)S(=O)(=O)O

>  <Alternative_identifier> (BBL000018)
MFCD00044052

$$$$