Mrv1652306231722392D          

 19 19  0  0  0  0            999 V2000
    2.7112    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
> <DATABASE_ID>
DB13319

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C(=C\C1=NC=C(N1C)[N+]([O-])=O)\C(C)=O

> <INCHI_IDENTIFIER>
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+

> <INCHI_KEY>
GCHKUUOPYMFGEY-VMPITWQZSA-N

> <FORMULA>
C11H13N3O5

> <MOLECULAR_WEIGHT>
267.241

> <EXACT_MASS>
267.085520531

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.71502785818558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2E)-2-[(1-methyl-5-nitro-1H-imidazol-2-yl)methylidene]-3-oxobutanoate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.1488271253333338

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.17322708773254

> <JCHEM_PKA_STRONGEST_BASIC>
1.3841638872497954

> <JCHEM_POLAR_SURFACE_AREA>
104.32999999999998

> <JCHEM_REFRACTIVITY>
65.03040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propenidazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13319

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Propenidazole

> <SYNONYMS>
Propenidazole

$$$$