Marvin  05251211382D          

 20 21  0  0  0  0            999 V2000
    7.8804  -23.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2130  -22.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5479  -22.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4679  -22.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929  -22.0705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3325  -23.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284  -23.1100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2569  -23.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153  -22.5580    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8804  -24.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949  -24.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949  -25.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094  -25.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094  -26.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0238  -25.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0238  -27.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948  -27.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0238  -27.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948  -27.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3093  -28.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  2  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <ID>
CHEBI:50688

> <NAME>
metronidazole benzoate

> <DEFINITION>
A benzoate ester resulting from the formal condensation of benzoic acid with the hydroxy group of metronidazole.

> <STAR>
3

> <SYNONYM>
Benzoylmetronidazole; 2-Methyl-5-nitro-1H-imidazole-1-ethyl benzoate

> <IUPAC_NAME>
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate

> <BRAND_NAME>
Vertisal; Flegyl; Flagyl S; Elyzol

> <FORMULA>
C13H13N3O4

> <MASS>
275.26000

> <MONOISOTOPIC_MASS>
275.09061

> <CHARGE>
0

> <SMILES>
Cc1ncc(n1CCOC(=O)c1ccccc1)[N+]([O-])=O

> <INCHI>
InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3

> <INCHIKEY>
CUUCCLJJOWSASK-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
621902

> <CAS_REGISTRY_NUMBER>
13182-89-3

> <REAXYS_REGISTRY_NUMBER>
621902

> <CHEMIDPLUS>
13182-89-3

> <DRUGBANK_ACCESSION>
DB00916

> <PUBMED_CITATION>
10529896; 22393879; 3759732; 7028437; 7104172; 8188787

$$$$