11 10  0  0  0  0  0  0  0  0999 V2000
   28.1467  -25.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5791  -25.3231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3664  -24.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3683  -23.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7873  -24.6247    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   33.0007  -25.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7827  -23.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9403  -24.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7267  -25.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5131  -24.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7936  -26.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0     0  0
  5  7  1  0     0  0
  3  4  2  0     0  0
  1  8  1  0     0  0
  2  3  1  0     0  0
  8  9  1  0     0  0
  2  5  1  0     0  0
  9 10  1  0     0  0
  3  1  1  0     0  0
  9 11  2  0     0  0
M  END
> <ID>
CHEBI:4312

> <NAME>
Daminozide

> <STAR>
2

> <SYNONYM>
Daminozide

> <FORMULA>
C6H12N2O3; C6H12N2O3

> <MASS>
160.171

> <MONOISOTOPIC_MASS>
160.08479

> <CHARGE>
0

> <SMILES>
CN(C)NC(=O)CCC(O)=O

> <INCHI>
InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)

> <INCHIKEY>
NOQGZXFMHARMLW-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1596-84-5

> <KEGG_COMPOUND_ACCESSION>
C10996

> <LINCS_ACCESSION>
LSM-6329

$$$$