Ketcher 09031815252D 1   1.00000     0.00000     0

 14 15  0     0  0            999 V2000
   17.6873  -15.6887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6873  -14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5866  -14.1898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4360  -14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4360  -15.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5866  -16.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2854  -14.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1848  -14.6894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1848  -15.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2854  -16.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5866  -17.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0341  -16.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0341  -14.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2854  -13.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  1  6  1  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
  5 10  2  0     0  0
  6 11  1  0     0  0
  9 12  2  0     0  0
  8 13  1  0     0  0
  7 14  2  0     0  0
M  END
> <ID>
CHEBI:80729

> <NAME>
toxoflavin

> <DEFINITION>
A pyrimidotriazine that is 1,6-dimethyl-1,5,6,7-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7.

> <STAR>
3

> <SYNONYM>
xanthotricin; xanthothricin; toxoflavine; toxoflavin; PKF118-310; NSC67078; NC72; 1-methylreumycin; 1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione; 1,6-dimethylpyrimido(5,4-e)-as-triazine-5,7(1H,6H)-dione

> <IUPAC_NAME>
1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione

> <FORMULA>
C7H7N5O2

> <MASS>
193.163

> <MONOISOTOPIC_MASS>
193.05997

> <CHARGE>
0

> <SMILES>
N1=CN=C2C(N1C)=NC(N(C2=O)C)=O

> <INCHI>
InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3

> <INCHIKEY>
SLGRAIAQIAUZAQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
84-82-2

> <REAXYS_REGISTRY_NUMBER>
21014

> <CHEMIDPLUS>
84-82-2

> <KEGG_COMPOUND_ACCESSION>
C16789

> <METACYC_ACCESSION>
CPD-21056

> <WIKIPEDIA_ACCESSION>
Toxoflavin

> <PUBMED_CITATION>
14749129; 19662654; 24542943; 25806356; 25845410; 26077901; 26314431; 27070241; 27767379; 29235250; 29293506; 29807072; 5905124

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