Mrv1572004101615412D          

 17 18  0  0  0  0            999 V2000
    2.1217    0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543   -0.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696   -0.0697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    0.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414    1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    0.7372    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0191    1.2893    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5775   -0.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -1.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -1.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891   -0.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    0.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191   -1.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
 14 17  2  0  0  0  0
M  CHG  2  10   1  11  -1
M  END
> <DATABASE_ID>
DB00698

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)C1=CC=C(O1)\C=N\N1CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H6N4O5/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)/b9-3+

> <INCHI_KEY>
NXFQHRVNIOXGAQ-YCRREMRBSA-N

> <FORMULA>
C8H6N4O5

> <MOLECULAR_WEIGHT>
238.159

> <EXACT_MASS>
238.033819309

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.492577064204383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.2214499923333333

> <ALOGPS_LOGS>
-2.76

> <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>
118.04999999999998

> <JCHEM_REFRACTIVITY>
52.1099

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrofurantoin sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00698

> <SECONDARY_ACCESSION_NUMBERS>
APRD00191

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Nitrofurantoin

> <SYNONYMS>
1-((5-nitro-2-furanyl)methylene)amino-2,4-imidazolidenedione; 1-((5-nitrofurfurylidene)amino)hydantoin; 5-Nitrofurantoin; N-(5-Nitrofurfurylidene)-1-aminohydantoin; Nitrofurantoin; Nitrofurantoin anhydrous; Nitrofurantoin macrocrystal; Nitrofurantoin macrocrystalline; Nitrofurantoin, macrocrystalline; Nitrofurantoin, macrocrystals; nitrofurantoina; nitrofurantoine; nitrofurantoinum; Nitrofurantoinum anhydrous

> <PRODUCTS>
Auro-nitrofurantoin Bid; Furadantin; Jamp Nitrofurantoin; Jamp Nitrofurantoin Bid; Macrobid; Macrodantin; Macrodantin (100 Mg); Macrodantin (50 Mg); Macrodantin Cap 100mg; Macrodantin Cap 25mg; Macrodantin Cap 50mg; NITROFURANTOIN (monohydrate/macrocrystals); Nephronex Tab 50mg; Nitrofurantion; Nitrofurantion Macrocrystals; Nitrofurantoin; Nitrofurantoin (macrocrystals); Nitrofurantoin (monohydrate/macrocrystals); Nitrofurantoin 50 Tab 50mg; Nitrofurantoin Macrocrystals; Nitrofurantoin Mono; Nitrofurantoin Monohydrate Macrocrystalline; Nitrofurantoin Monohydrate/ Macrocrystalline; Nitrofurantoin Monohydrate/Macrocrystal; Nitrofurantoin Monohydrate/Macrocrystalline; Nitrofurantoin Monohydrate/Macrocrystals; Nitrofurantoin macrocrystals; Nitrofurantoin monohydrate macrocrystals; Nitrofurantoin monohydrate/macrocrystals (monohydrate/macrocrystals); Nitrofurantoine 100 Tab 100mg; Novo-furan 100mg; Novo-furan Sus 25mg/5ml; Novo-furan Tab 50mg; Nu-nitrofurantoin Tablets; PMS-nitrofurantoin Bid; Teva-nitrofurantoin

> <INTERNATIONAL_BRANDS>
Furabid; Niftran; Siraliden; Urantoin; Urolong

> <SALTS>
Nitrofurantoin monohydrate; Nitrofurantoin sodium

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