ISISHOST03240423272D 1   1.00000     0.00000 10721

 18 16  0     0  0            999 V2000
    3.0542  -12.2166    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542  -13.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7704  -13.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4865  -13.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4865  -12.2166    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7704  -11.8041    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3333  -13.4584    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7625  -14.2916    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7625  -10.9750    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2000  -13.4625    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7584  -10.1458    0.0000 O   0  5  0  0  0  0           0  0  0
    4.5916  -10.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9333  -10.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5833  -12.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8583  -14.2166    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9375  -13.8375    0.0000 O   0  5  0  0  0  0           0  0  0
    4.9250   -9.0500    0.0000 Na  0  3  0  0  0  0           0  0  0
    7.4333  -13.5125    0.0000 Na  0  3  0  0  0  0           0  0  0
  3  8  1  0     0  0
  6  9  1  0     0  0
  1  2  2  0     0  0
  4 10  1  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
  3  4  2  0     0  0
  9 12  2  0     0  0
  4  5  1  0     0  0
  9 13  2  0     0  0
  5  6  2  0     0  0
 10 14  2  0     0  0
  6  1  1  0     0  0
 10 15  2  0     0  0
 10 16  1  0     0  0
  2  7  1  0     0  0
M  CHG  4  11  -1  16  -1  17   1  18   1
M  END
> <ID>
CHEBI:9607

> <NAME>
Tiron

> <STAR>
2

> <SYNONYM>
Tiron

> <FORMULA>
C6H4O8S2.2Na

> <MASS>
314.203

> <MONOISOTOPIC_MASS>
313.91430

> <CHARGE>
0

> <SMILES>
[Na+].[Na+].Oc1cc(cc(c1O)S([O-])(=O)=O)S([O-])(=O)=O

> <INCHI>
InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2

> <INCHIKEY>
ISWQCIVKKSOKNN-UHFFFAOYSA-L

> <CAS_REGISTRY_NUMBER>
149-45-1

> <KEGG_COMPOUND_ACCESSION>
C11159

$$$$