tiamiprine
  CDK     0223171735
null
 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.0471   -3.1588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -3.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -2.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -4.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -4.3953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -3.2509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -5.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -3.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -5.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -1.5620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -1.9735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -4.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -2.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -5.6338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963   -5.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963   -4.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -5.6338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -0.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299   -1.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  2  4  2  0  0  0  0 
  2  5  1  0  0  0  0 
  3  6  2  0  0  0  0 
  3  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
  8 16  2  0  0  0  0 
  9 17  2  0  0  0  0 
 10 15  2  0  0  0  0 
 10 18  1  0  0  0  0 
 11 19  1  0  0  0  0 
 11 20  2  0  0  0  0 
 12 14  2  0  0  0  0 
 16 17  1  0  0  0  0 
M  CHG  1  11   1
M  CHG  1  19  -1
M  END
> <ID>
CHEBI:135218

> <NAME>
tiamiprine

> <STAR>
2

> <SYNONYM>
tiamiprin; thiamiprine; guaneran; aminoazathioprin

> <FORMULA>
C9H8N8O2S

> <MASS>
292.279

> <MONOISOTOPIC_MASS>
292.04909

> <CHARGE>
0

> <SMILES>
S(C1=C2C(N=C(N1)N)=NC=N2)C3=C([N+]([O-])=O)N=CN3C

> <INCHI>
InChI=1S/C9H8N8O2S/c1-16-3-13-6(17(18)19)8(16)20-7-4-5(12-2-11-4)14-9(10)15-7/h2-3H,1H3,(H3,10,11,12,14,15)

> <INCHIKEY>
YFTWHEBLORWGNI-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
5581-52-2

$$$$