null
  CDK     0224162331
null
 16 17  0  0  0  0  0  0  0  0999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -5.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -5.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  2  1  0  0  0  0 
  5  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
M  CHG  1   5   1
M  CHG  1   7  -1
M  END
> <ID>
CHEBI:107304

> <NAME>
4-(4-methyl-1-oxido-2-triazol-1-iumyl)benzoic acid

> <STAR>
2

> <FORMULA>
C10H9N3O3

> <MASS>
219.197

> <MONOISOTOPIC_MASS>
219.06439

> <CHARGE>
0

> <SMILES>
CC1=NN([N+](=C1)[O-])C2=CC=C(C=C2)C(=O)O

> <INCHI>
InChI=1S/C10H9N3O3/c1-7-6-12(16)13(11-7)9-4-2-8(3-5-9)10(14)15/h2-6H,1H3,(H,14,15)

> <INCHIKEY>
UHIPOIZUICTQEI-UHFFFAOYSA-N

> <LINCS_ACCESSION>
LSM-18658

$$$$