null
  CDK     0225161908
null
 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.1434    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    3.2361    0.0000 N   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  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  2  1  0  0  0  0 
  5  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 11  1  0  0  0  0 
 15 16  1  0  0  0  0 
M  END
> <ID>
CHEBI:120470

> <NAME>
(3-amino-1,2,4-triazol-4-yl)-(2,5-dimethylphenyl)methanone

> <STAR>
2

> <FORMULA>
C11H12N4O

> <MASS>
216.240

> <MONOISOTOPIC_MASS>
216.10111

> <CHARGE>
0

> <SMILES>
CC1=CC(=C(C=C1)C)C(=O)N2C=NN=C2N

> <INCHI>
InChI=1S/C11H12N4O/c1-7-3-4-8(2)9(5-7)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14)

> <INCHIKEY>
YZMUEWQJIGOEBX-UHFFFAOYSA-N

> <LINCS_ACCESSION>
LSM-31913

$$$$