-ISIS-  08251614582D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.1333   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -1.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -1.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -0.8833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    0.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    0.1333    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.5375   -1.1583    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7417   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    0.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583    1.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500   -0.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    1.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2083    1.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  2  2  0  0  0  0
 12  2  1  0  0  0  0
 13  5  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  2  0  0  0  0
 17 12  2  0  0  0  0
 18 15  2  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 10  1  0  0  0  0
 11 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <ID> (STK352518)
STK352518

>  <Rotatable_Bonds> (STK352518)
6

>  <logP> (STK352518)
-2.488

>  <PSA> (STK352518)
152.23

>  <H_Donors> (STK352518)
3

>  <H_Acceptors> (STK352518)
5

>  <Number_of_rings> (STK352518)
2

>  <NAME> (STK352518)
3-{[1-(carboxymethyl)-1H-1,2,4-triazol-3-yl]carbamoyl}-1-methyl-1H-pyrazole-4-carboxylic acid

>  <Mol_Weight> (STK352518)
294.23

>  <Mol_Formula> (STK352518)
C10H10N6O5

>  <Smiles> (STK352518)
OC(=O)Cn1cnc(n1)NC(=O)c1nn(cc1C(=O)O)C

$$$$