null
  CDK     0225161858
null
 23 26  0  0  0  0  0  0  0  0999 V2000
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    1.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -0.1494    0.0000 C   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  1  0  0  0  0 
  6  1  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
 10 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 12  1  0  0  0  0 
 15 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
M  END
> <ID>
CHEBI:112852

> <NAME>
2-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

> <STAR>
2

> <FORMULA>
C16H15N5O2

> <MASS>
309.323

> <MONOISOTOPIC_MASS>
309.12257

> <CHARGE>
0

> <SMILES>
C1C=CCC2C1C(=O)N(C2=O)C3=NN(C(=N3)N)C4=CC=CC=C4

> <INCHI>
InChI=1S/C16H15N5O2/c17-15-18-16(19-21(15)10-6-2-1-3-7-10)20-13(22)11-8-4-5-9-12(11)14(20)23/h1-7,11-12H,8-9H2,(H2,17,18,19)

> <INCHIKEY>
BRQJUXMVCVVPRO-UHFFFAOYSA-N

> <LINCS_ACCESSION>
LSM-24262

$$$$