-ISIS-  08091621332D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3167   -1.4792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167   -3.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -2.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958    1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -1.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    1.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
  4  3  1  0  0  0  0
  7  6  2  0  0  0  0
M  END
>  <ID> (BBL000118)
BBL000118

>  <Rotatable_Bonds> (BBL000118)
4

>  <logP> (BBL000118)
1.353

>  <PSA> (BBL000118)
98.5

>  <H_Donors> (BBL000118)
2

>  <H_Acceptors> (BBL000118)
2

>  <Number_of_rings> (BBL000118)
2

>  <NAME> (BBL000118)
5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-amine

>  <Mol_Weight> (BBL000118)
251.31

>  <Mol_Formula> (BBL000118)
C11H13N3O2S

>  <Smiles> (BBL000118)
COc1cc(ccc1OC)Cc1nnc(s1)N

>  <CAS_Number> (BBL000118)
313957-85-6

>  <Alternative_identifier> (BBL000118)
MFCD00980511

$$$$