Mrv1572004221605202D          

 11 11  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  6  8  1  4  0  0  0
  9  7  2  0  0  0  0
 10  7  2  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018964

> <DATABASE_NAME>
chemdb

> <SMILES>
ON=CC1=CC=C(O1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N2O4/c8-6-3-4-1-2-5(11-4)7(9)10/h1-3,8H

> <INCHI_KEY>
PTBKFATYSVLSSD-UHFFFAOYSA-N

> <FORMULA>
C5H4N2O4

> <MOLECULAR_WEIGHT>
156.097

> <EXACT_MASS>
156.017106617

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.064891452076866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(5-nitrofuran-2-yl)methylidene]hydroxylamine

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.7847497886666667

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.7317601514176255

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3100232424974734

> <JCHEM_POLAR_SURFACE_AREA>
91.55

> <JCHEM_REFRACTIVITY>
35.4326

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-furaldehyde, 5-nitro-, oxime

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nifuroxime

> <CAS>
6236-05-1

$$$$