-ISIS-  08251614012D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.0292   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750    0.3042    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2167   -0.2708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -0.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    1.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    1.3417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583   -1.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708    1.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708   -0.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    0.3333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    1.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667   -1.7875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7375    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4750    0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5083    0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4667    0.6083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8708   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875    1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833    0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125    1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6042    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667    0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  2  0  0  0  0
  4  8  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 13 17  1  0  0  0  0
 14  5  2  0  0  0  0
 15  5  2  0  0  0  0
 16  9  1  0  0  0  0
 17 12  2  0  0  0  0
 18  7  2  0  0  0  0
 19 13  1  0  0  0  0
 20  5  1  0  0  0  0
 21 16  1  0  0  0  0
 22 26  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 23  1  0  0  0  0
 28 23  2  0  0  0  0
 29 20  1  0  0  0  0
 30 29  1  0  0  0  0
  2 13  2  0  0  0  0
 11  9  2  0  0  0  0
 25 22  1  0  0  0  0
M  END
>  <ID> (STK911130)
STK911130

>  <Rotatable_Bonds> (STK911130)
6

>  <logP> (STK911130)
2.514

>  <PSA> (STK911130)
176.72

>  <H_Donors> (STK911130)
1

>  <H_Acceptors> (STK911130)
3

>  <Number_of_rings> (STK911130)
3

>  <NAME> (STK911130)
5-chloro-N-{5-[(4-fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-2-(propylsulfonyl)pyrimidine-4-carboxamide

>  <Mol_Weight> (STK911130)
487.99

>  <Mol_Formula> (STK911130)
C17H15ClFN5O3S3

>  <Smiles> (STK911130)
CCCS(=O)(=O)c1ncc(c(n1)C(=O)Nc1nnc(s1)SCc1ccc(cc1)F)Cl

$$$$