-ISIS-  08091621332D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.4750   -1.4667    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.6750   -0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792    0.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    0.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -2.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417   -1.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208    0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    1.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    2.4708    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 13  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
  4  5  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <ID> (BBL000560)
BBL000560

>  <Rotatable_Bonds> (BBL000560)
2

>  <logP> (BBL000560)
1.73

>  <PSA> (BBL000560)
104.76

>  <H_Donors> (BBL000560)
2

>  <H_Acceptors> (BBL000560)
1

>  <Number_of_rings> (BBL000560)
2

>  <NAME> (BBL000560)
4-amino-5-(4-methoxybenzyl)-4H-1,2,4-triazole-3-thiol

>  <Mol_Weight> (BBL000560)
236.30

>  <Mol_Formula> (BBL000560)
C10H12N4OS

>  <Smiles> (BBL000560)
COc1ccc(cc1)Cc1nnc(n1N)S

>  <CAS_Number> (BBL000560)
93073-14-4

>  <Alternative_identifier> (BBL000560)
MFCD00698741

$$$$