-ISIS-  08251614582D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -3.3958    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500    1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.9917    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -0.6333    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -2.5083    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417   -0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708    0.4333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    0.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2542    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    2.1875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7417    1.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    2.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    0.3458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750   -0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -0.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667    1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667   -1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500   -1.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0042   -2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0500   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  2  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  6  8  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  2  0  0  0  0
  9  7  1  0  0  0  0
 10 12  1  0  0  0  0
 11  9  2  0  0  0  0
 12 14  1  0  0  0  0
 13  2  1  0  0  0  0
 14 23  1  0  0  0  0
 15  3  1  0  0  0  0
 16 24  2  0  0  0  0
 17  3  2  0  0  0  0
 18 11  1  0  0  0  0
 19 10  1  0  0  0  0
 20 14  2  0  0  0  0
 21  7  2  0  0  0  0
 22 25  1  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 19  2  0  0  0  0
 26  6  1  0  0  0  0
 27  5  1  0  0  0  0
 28 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 26  1  0  0  0  0
  6  4  1  0  0  0  0
 16 11  1  0  0  0  0
 22 13  2  0  0  0  0
M  CHG  2   3   1  15  -1
M  END
>  <ID> (STL402986)
STL402986

>  <Rotatable_Bonds> (STL402986)
6

>  <logP> (STL402986)
3.297

>  <PSA> (STL402986)
153.05

>  <H_Donors> (STL402986)
1

>  <H_Acceptors> (STL402986)
4

>  <Number_of_rings> (STL402986)
3

>  <NAME> (STL402986)
2-{[4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]sulfanyl}-N-(4-methoxy-2-nitrophenyl)acetamide

>  <Mol_Weight> (STL402986)
428.47

>  <Mol_Formula> (STL402986)
C19H20N6O4S

>  <Smiles> (STL402986)
COc1ccc(c(c1)[N+](=O)[O-])NC(=O)CSc1nccc(n1)c1cn(nc1C)CC

$$$$