ChEBI
  Marvin  09290516342D          

 16 18  0  0  0  0            999 V2000
    9.8303   -8.0329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569   -7.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8303   -6.6745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6124   -6.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6124   -7.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2917   -6.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396   -6.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396   -8.0124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5336   -7.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574   -6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574   -7.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5164   -8.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8166   -7.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8166   -6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5164   -6.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167   -8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 15 10  2  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 16 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <ID>
CHEBI:16792

> <NAME>
oxidized Photinus luciferin

> <STAR>
3

> <SECONDARY_ID>
CHEBI:14711; CHEBI:44633; CHEBI:25744; CHEBI:7829

> <SYNONYM>
Oxidized Photinus luciferin; firefly oxyluciferin

> <IUPAC_NAME>
2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4(5H)-one

> <FORMULA>
C10H6N2O2S2

> <MASS>
250.29892

> <MONOISOTOPIC_MASS>
249.98707

> <CHARGE>
0

> <SMILES>
Oc1ccc2nc(sc2c1)C1=NC(=O)CS1

> <INCHI>
InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2

> <INCHIKEY>
JJVOROULKOMTKG-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
919274

> <DRUGBANK_ACCESSION>
DB08326

> <KEGG_COMPOUND_ACCESSION>
C03797

$$$$