propenidazole
  CDK     0223171734
null
 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.0471   -1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   -2.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -2.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678   -2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -1.5630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -2.8392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976   -2.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -0.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -3.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -3.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997   -2.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -2.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125   -1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146   -1.6551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274   -2.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146   -0.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295   -2.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  3  7  2  0  0  0  0 
  4  8  1  0  0  0  0 
  4  9  2  0  0  0  0 
  5 10  1  0  0  0  0 
  5 11  2  0  0  0  0 
  6 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  2  0  0  0  0 
M  CHG  1  16   1
M  CHG  1  18  -1
M  END
> <ID>
CHEBI:135098

> <NAME>
propenidazole

> <STAR>
2

> <FORMULA>
C11H13N3O5

> <MASS>
267.238

> <MONOISOTOPIC_MASS>
267.08552

> <CHARGE>
0

> <SMILES>
C(=C(/C(OCC)=O)\C(C)=O)\C=1N(C)C(=CN1)[N+]([O-])=O

> <INCHI>
InChI=1S/C11H13N3O5/c1-4-19-11(16)8(7(2)15)5-9-12-6-10(13(9)3)14(17)18/h5-6H,4H2,1-3H3/b8-5+

> <INCHIKEY>
GCHKUUOPYMFGEY-VMPITWQZSA-N

> <CAS_REGISTRY_NUMBER>
76448-31-2

$$$$