-ISIS-  08091621332D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.7292    0.7125    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.8667    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792    2.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    2.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   -0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -0.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667    1.1958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -1.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    0.7083    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  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  1  1  0  0  0  0
 13  3  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <ID> (BBL000638)
BBL000638

>  <Rotatable_Bonds> (BBL000638)
3

>  <logP> (BBL000638)
2.417

>  <PSA> (BBL000638)
123.22

>  <H_Donors> (BBL000638)
2

>  <H_Acceptors> (BBL000638)
3

>  <Number_of_rings> (BBL000638)
2

>  <NAME> (BBL000638)
4-amino-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol

>  <Mol_Weight> (BBL000638)
282.32

>  <Mol_Formula> (BBL000638)
C11H14N4O3S

>  <Smiles> (BBL000638)
COc1cc(cc(c1OC)OC)c1nnc(n1N)S

>  <Alternative_identifier> (BBL000638)
MFCD02729432

$$$$