Mrv1572004091616262D          

 18 19  0  0  0  0            999 V2000
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18  2  1  0  0  0  0
M  CHG  4   7   1   9  -1  10   1  12  -1
M  END
> <DATABASE_ID>
DB03759

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)C1=C(C=C2NC(=O)C(=O)NC2=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H4N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H,(H,9,13)(H,10,14)

> <INCHI_KEY>
RWVIMCIPOAXUDG-UHFFFAOYSA-N

> <FORMULA>
C8H4N4O6

> <MOLECULAR_WEIGHT>
252.142

> <EXACT_MASS>
252.013083865

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
20.02389313990798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dinitro-1,2,3,4-tetrahydroquinoxaline-2,3-dione

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.5115747886666666

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.895721155385065

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.529245802633358

> <JCHEM_PKA_STRONGEST_BASIC>
-6.210979305789252

> <JCHEM_POLAR_SURFACE_AREA>
144.48

> <JCHEM_REFRACTIVITY>
57.576200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DNQX

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03759

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01239

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FG-9041

> <SYNONYMS>
2,3-quinoxalinedione, 1,4-dihydro-6,7-dinitro-; 6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione; 6,7-dinitroquinoxaline-2,3-dione; DNQX

$$$$