-ISIS-  08251614582D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -0.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917   -1.1667    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.5833   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667    0.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250    1.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625    1.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    0.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    2.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9 13  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  2  0  0  0  0
 15 10  2  0  0  0  0
 16  7  1  0  0  0  0
 17  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
 21 10  1  0  0  0  0
  6  5  1  0  0  0  0
 18  9  2  0  0  0  0
M  END
>  <ID> (STK352504)
STK352504

>  <Rotatable_Bonds> (STK352504)
4

>  <logP> (STK352504)
-0.288

>  <PSA> (STK352504)
101.29

>  <H_Donors> (STK352504)
2

>  <H_Acceptors> (STK352504)
4

>  <Number_of_rings> (STK352504)
2

>  <NAME> (STK352504)
3-[(3-acetylphenyl)carbamoyl]-1-methyl-1H-pyrazole-4-carboxylic acid

>  <Mol_Weight> (STK352504)
287.28

>  <Mol_Formula> (STK352504)
C14H13N3O4

>  <Smiles> (STK352504)
Cn1nc(c(c1)C(=O)O)C(=O)Nc1cccc(c1)C(=O)C

$$$$