Mrv1909 09302015152D          

 16 17  0  0  0  0            999 V2000
    3.2635   -0.5542    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6504   -0.0021    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8219    0.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    0.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667   -0.5542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513   -0.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862   -0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313    0.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    1.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  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
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
DB00614

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)C1=CC=C(O1)\C=N\N1CCOC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+

> <INCHI_KEY>
PLHJDBGFXBMTGZ-WEVVVXLNSA-N

> <FORMULA>
C8H7N3O5

> <MOLECULAR_WEIGHT>
225.16

> <EXACT_MASS>
225.038570337

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.4439418188217855e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
19.77751470094612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.8699244056666666

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4069771117536334

> <JCHEM_POLAR_SURFACE_AREA>
98.18

> <JCHEM_REFRACTIVITY>
50.081

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,7S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00614

> <SECONDARY_ACCESSION_NUMBERS>
APRD00988

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Furazolidone

> <SYNONYMS>
3-(5'-Nitrofurfuralamino)-2-oxazolidone; 3-[(5-Nitrofurfurylidene)amino]-2-oxazolidinone; 3-[(5-Nitrofurfurylidene)amino]-2-oxazolidone; 3-[(5-Nitrofurylidene)amino]-2-oxazolidone; 3-{[(5-nitro-2-furanyl)methylene]amino}-2-oxazolidinone; 5-Nitro-N-(2-oxo-3-oxazolidinyl)-2-furanmethanimine; Furazolidona; Furazolidone; Furazolidonum; FZL; N-(5-Nitro-2-furfurylidene)-3-amino-2-oxazolidone; N-(5-Nitro-2-furfurylidene)-3-aminooxazolidine-2-one; Nitrofurazolidone; Nitrofurazolidonum

> <INTERNATIONAL_BRANDS>
Dependal-M; Furoxone

$$$$