-ISIS-  08091621332D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.3792   -0.0125    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.4500   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125   -1.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   -1.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167   -0.7292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667    1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
  4  5  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <ID> (BBL000593)
BBL000593

>  <Rotatable_Bonds> (BBL000593)
1

>  <logP> (BBL000593)
2.687

>  <PSA> (BBL000593)
95.53

>  <H_Donors> (BBL000593)
2

>  <H_Acceptors> (BBL000593)
0

>  <Number_of_rings> (BBL000593)
2

>  <NAME> (BBL000593)
4-amino-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol

>  <Mol_Weight> (BBL000593)
206.27

>  <Mol_Formula> (BBL000593)
C9H10N4S

>  <Smiles> (BBL000593)
Cc1ccc(cc1)c1nnc(n1N)S

>  <CAS_Number> (BBL000593)
13229-01-1

>  <Alternative_identifier> (BBL000593)
MFCD00834149

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