null
  CDK     0225161901
null
 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.1876    2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    2.0580    0.0000 N   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
   -1.4681    0.9019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    2.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    1.4288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    0.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  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 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  3 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
M  CHG  1   7   1
M  CHG  1   9  -1
M  END
> <ID>
CHEBI:116144

> <NAME>
8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)thio]quinoline

> <STAR>
2

> <FORMULA>
C12H9N5O2S

> <MASS>
287.299

> <MONOISOTOPIC_MASS>
287.04770

> <CHARGE>
0

> <SMILES>
CN1C(=NC(=N1)[N+](=O)[O-])SC2=CC=CC3=C2N=CC=C3

> <INCHI>
InChI=1S/C12H9N5O2S/c1-16-12(14-11(15-16)17(18)19)20-9-6-2-4-8-5-3-7-13-10(8)9/h2-7H,1H3

> <INCHIKEY>
GHHDGOWHHDYBAW-UHFFFAOYSA-N

> <LINCS_ACCESSION>
LSM-27600

$$$$