Mrv1572004191621552D          

 19 19  0  0  0  0            999 V2000
    0.9103    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299   -1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848   -2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   -0.5756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174   -2.5126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -1.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -2.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -2.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    2.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    0.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -0.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -1.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  2  0  0  0  0
  9  3  2  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  2  0  0  0  0
 15 12  2  0  0  0  0
 16 12  2  0  0  0  0
 17  5  1  0  0  0  0
 17  7  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001891

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H]\C(=N/N1CC(O)=NC1=O)C1=CC=C(O1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H6N4O5.H2O/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);1H2/b9-3+;

> <INCHI_KEY>
NHBPVLAHAVEISO-JSGFVSQVSA-N

> <FORMULA>
C8H8N4O6

> <MOLECULAR_WEIGHT>
256.174

> <EXACT_MASS>
256.044383994

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.56683850478753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-1-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-2,5-dihydro-1H-imidazol-2-one hydrate

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
0.1460508119999998

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.65772244782641

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.458394073382744

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3757642002730206

> <JCHEM_POLAR_SURFACE_AREA>
124.21999999999998

> <JCHEM_REFRACTIVITY>
53.43580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrofurantoin hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001891

> <NAME>
Nitrofurantoin monohydrate

> <DRUG_DRUGBANK_ID>
DB00698

> <DRUG_NAME>
Nitrofurantoin

> <CAS_NUMBER>
17140-81-7

> <UNII>
E1QI2CQQ1I

$$$$