-ISIS-  08251613402D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.3208   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208   -1.6125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -3.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -3.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -1.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417   -0.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -0.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083    1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250   -2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1083    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    3.3083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   -3.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208   -0.0000    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  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 13 18  1  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 15  1  0  0  0  0
 19 24  1  0  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 24 14  2  0  0  0  0
 25 19  1  0  0  0  0
 26 17  1  0  0  0  0
 27 16  1  0  0  0  0
  4  7  2  0  0  0  0
 19 11  2  0  0  0  0
 22 16  2  0  0  0  0
M  END
>  <ID> (STK989000)
STK989000

>  <Rotatable_Bonds> (STK989000)
2

>  <logP> (STK989000)
5.412

>  <PSA> (STK989000)
104.38

>  <H_Donors> (STK989000)
2

>  <H_Acceptors> (STK989000)
2

>  <Number_of_rings> (STK989000)
3

>  <NAME> (STK989000)
1-(2,4-dichlorophenyl)-3-{5-[(3,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl}urea

>  <Mol_Weight> (STK989000)
423.32

>  <Mol_Formula> (STK989000)
C18H16Cl2N4O2S

>  <Smiles> (STK989000)
O=C(Nc1ccc(cc1Cl)Cl)Nc1nnc(s1)COc1cc(C)cc(c1)C

$$$$