Mrv1652306231722492D          

 20 21  0  0  0  0            999 V2000
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -3.2361    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3327   -3.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767   -3.1499    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8946    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  3 20  1  0  0  0  0
M  CHG  2  17   1  19  -1
M  END
> <DATABASE_ID>
DB13855

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)C(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/b13-7+

> <INCHI_KEY>
YCWSUKQGVSGXJO-NTUHNPAUSA-N

> <FORMULA>
C12H9N3O5

> <MOLECULAR_WEIGHT>
275.22

> <EXACT_MASS>
275.054220402

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.998809656245335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-N'-[(1E)-(5-nitrofuran-2-yl)methylidene]benzohydrazide

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
1.7490912639999996

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.038650702196108

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.326515824764302

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7356855512212137

> <JCHEM_POLAR_SURFACE_AREA>
117.97000000000001

> <JCHEM_REFRACTIVITY>
68.1811

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
akabar

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13855

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nifuroxazide

> <SYNONYMS>
Nifuroxazide

$$$$