-ISIS-  04261722012D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -3.2667    2.1708    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -2.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750    2.1667    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2500   -1.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875    3.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -0.4417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -0.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -1.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667   -0.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708   -0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583   -3.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667   -3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583    0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667   -0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5 12  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10  1  2  0  0  0  0
 11  2  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15 16  2  0  0  0  0
 16  6  1  0  0  0  0
 17  5  2  0  0  0  0
 18 14  2  0  0  0  0
 19  4  2  0  0  0  0
 20 22  1  0  0  0  0
 21  3  2  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 24 14  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 19 25  1  0  0  0  0
  9 20  2  0  0  0  0
M  CHG  2   1   1   7  -1
M  END
>  <ID> (STL504085)
STL504085

>  <Rotatable_Bonds> (STL504085)
4

>  <logP> (STL504085)
2.187

>  <PSA> (STL504085)
148.14

>  <H_Donors> (STL504085)
3

>  <H_Acceptors> (STL504085)
4

>  <Number_of_rings> (STL504085)
2

>  <Compound_Names> (STL504085)
N-(3-acetylphenyl)-2-[(2-nitrophenyl)acetyl]hydrazinecarbothioamide

>  <Mol_Weight> (STL504085)
372.40

>  <Mol_Formula> (STL504085)
C17H16N4O4S

>  <Smiles> (STL504085)
O=C(Cc1ccccc1[N+](=O)[O-])NNC(=S)Nc1cccc(c1)C(=O)C

$$$$