Mrv0541 05061304512D          

 16 17  0  0  0  0            999 V2000
   -1.9932   -1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -2.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807    0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518   -3.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -2.5329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -2.6192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163   -4.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588   -3.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -0.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  2  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  2  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000957

> <DATABASE_NAME>
foodb

> <SMILES>
O=C1OCCN1\N=C/C1=CC=C(O1)N(=O)=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-UITAMQMPSA-N

> <FORMULA>
C8H7N3O5

> <MOLECULAR_WEIGHT>
225.1583

> <EXACT_MASS>
225.038570349

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.80112959302116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.8699244056666666

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.413587912476163

> <JCHEM_POLAR_SURFACE_AREA>
100.86000000000001

> <JCHEM_REFRACTIVITY>
51.08520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000957

> <GENERIC_NAME>
Furazolidone

$$$$