Mrv1652306231722392D          

 23 24  0  0  0  0            999 V2000
    1.0326   -5.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -6.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -6.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -5.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -5.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -4.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796   -3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796   -3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -2.7234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -1.8984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -1.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230   -1.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -0.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211    0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.1759    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    1.2761    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0704    2.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265    1.1899    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5323   -7.1353    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1967   -7.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -7.0491    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  5  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  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  CHG  4  18   1  20  -1  21   1  23  -1
M  END
> <DATABASE_ID>
DB13325

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)C1=CC=C(O1)\C=C\C=N\NC(=O)C1=CC=C(S1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H8N4O6S/c17-12(9-4-6-11(23-9)16(20)21)14-13-7-1-2-8-3-5-10(22-8)15(18)19/h1-7H,(H,14,17)/b2-1+,13-7+

> <INCHI_KEY>
IDUMOVRJNBNOTR-BIZLIJPVSA-N

> <FORMULA>
C12H8N4O6S

> <MOLECULAR_WEIGHT>
336.28

> <EXACT_MASS>
336.016455168

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
29.893002547679636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-nitro-N'-[(1E,2E)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]thiophene-2-carbohydrazide

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.363239966666667

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.870157738962774

> <JCHEM_PKA_STRONGEST_BASIC>
0.26603742665203345

> <JCHEM_POLAR_SURFACE_AREA>
140.88000000000002

> <JCHEM_REFRACTIVITY>
78.06299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nifurzide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13325

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nifurzide

> <SYNONYMS>
Nifurzide

$$$$