Mrv1572004191621572D          

 18 18  0  0  0  0            999 V2000
    2.2864   -0.4922    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.6171   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -0.4922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289    0.7540    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0293   -1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    0.6716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.0752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589    1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    1.1710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5386   -0.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171    0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -1.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -0.4777    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  8  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8 11  1  0  0  0  0
  9  3  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12  9  2  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
 15  5  2  0  0  0  0
 16  2  2  0  0  0  0
 17  6  2  0  0  0  0
  7  3  1  0  0  0  0
 10  4  2  0  0  0  0
M  CHG  4   1  -1   5   1  14  -1  18   1
M  END
> <DATABASE_ID>
DBSALT001418

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[O-][N+](=O)C1=CC=C(O1)\C=N\N1CC(=O)[N-]C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H6N4O5.Na/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16;/h1-3H,4H2,(H,10,13,14);/q;+1/p-1/b9-3+;

> <INCHI_KEY>
AFDJQFFKYDCYIG-JSGFVSQVSA-M

> <FORMULA>
C8H5N4NaO5

> <MOLECULAR_WEIGHT>
260.141

> <EXACT_MASS>
260.01576356

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.055881862042003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 3-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-2,5-dioxoimidazolidin-1-ide

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.2214499923333333

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.720212696603358

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.233088918437387

> <JCHEM_PKA_STRONGEST_BASIC>
-2.246445730643217

> <JCHEM_POLAR_SURFACE_AREA>
115.25

> <JCHEM_REFRACTIVITY>
51.3099

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-2,5-dioxoimidazolidin-1-ide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001418

> <NAME>
Nitrofurantoin sodium

> <DRUG_DRUGBANK_ID>
DB00698

> <DRUG_NAME>
Nitrofurantoin

> <CAS_NUMBER>
54-87-5

> <UNII>
MAL9M0T5LV

$$$$