Mrv1652306231722472D          

 19 20  0  0  0  0            999 V2000
    1.6268   -2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718   -3.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -3.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   -2.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   -2.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   -1.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738   -1.1654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738   -0.3404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064    0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764    1.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    0.9291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -0.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    2.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -4.3399    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3975   -5.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586   -4.2537    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  2  17   1  19  -1
M  END
> <DATABASE_ID>
DB13730

> <DATABASE_NAME>
drugbank

> <SMILES>
OCN1C(=O)CN(\N=C\C2=CC=C(O2)[N+]([O-])=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N4O6/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19-6)13(17)18/h1-3,14H,4-5H2/b10-3+

> <INCHI_KEY>
UIDWQGRXEVDFCA-XCVCLJGOSA-N

> <FORMULA>
C9H8N4O6

> <MOLECULAR_WEIGHT>
268.185

> <EXACT_MASS>
268.044383994

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.67667392547734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hydroxymethyl)-1-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]imidazolidine-2,4-dione

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.577774996333333

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.935795902920333

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.836557239917864

> <JCHEM_PKA_STRONGEST_BASIC>
-2.15873625848703

> <JCHEM_POLAR_SURFACE_AREA>
129.49

> <JCHEM_REFRACTIVITY>
58.1084

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levantin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13730

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nifurtoinol

> <SYNONYMS>
Nifurtoinol

$$$$