9  8  0  0  0  0  0  0  0  0999 V2000
   17.1250  -14.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3365  -14.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5479  -14.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.7594  -14.0962    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.9709  -14.7905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.3295  -15.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7594  -15.4990    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   18.3224  -16.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7563  -12.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0     0  0
  2  3  1  0     0  0
  3  6  1  0     0  0
  1  2  1  0     0  0
  3  7  1  0     0  0
  3  4  1  0     0  0
  6  8  1  0     0  0
  4  9  2  0     0  0
M  CHG  2   4   1   5  -1
M  END
> <ID>
CHEBI:31306

> <NAME>
Bronopol

> <STAR>
2

> <SYNONYM>
Bronopol

> <FORMULA>
C3H6BrNO4

> <MASS>
199.988

> <MONOISOTOPIC_MASS>
198.94802

> <CHARGE>
0

> <SMILES>
OCC(Br)(CO)[N+]([O-])=O

> <INCHI>
InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2

> <INCHIKEY>
LVDKZNITIUWNER-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
52-51-7

> <KEGG_COMPOUND_ACCESSION>
C13034

> <KEGG_DRUG_ACCESSION>
D01577

$$$$