-ISIS-  08251614582D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6125   -0.6042    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -3.4250    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.6958    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.9125   -0.1750    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -0.8833    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.3833   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    0.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -1.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042   -1.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792    1.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583    0.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  4  1  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 13  4  1  0  0  0  0
 14  1  2  0  0  0  0
 15  1  2  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  2  0  0  0  0
 19 10  2  0  0  0  0
 20  1  1  0  0  0  0
 21 10  1  0  0  0  0
 22 20  1  0  0  0  0
 17  7  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
>  <ID> (STK400103)
STK400103

>  <Rotatable_Bonds> (STK400103)
5

>  <logP> (STK400103)
-0.778

>  <PSA> (STK400103)
121.19

>  <H_Donors> (STK400103)
1

>  <H_Acceptors> (STK400103)
5

>  <Number_of_rings> (STK400103)
2

>  <NAME> (STK400103)
1-{2-[4-(ethylsulfonyl)piperazin-1-yl]-2-oxoethyl}-1H-pyrazole-3-carboxylic acid

>  <Mol_Weight> (STK400103)
330.36

>  <Mol_Formula> (STK400103)
C12H18N4O5S

>  <Smiles> (STK400103)
CCS(=O)(=O)N1CCN(CC1)C(=O)Cn1ccc(n1)C(=O)O

$$$$