3140
  -OEChem-05072416412D

 20 21  0     0  0  0  0  0  0999 V2000
    2.8660    2.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -1.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  4   1  -1   2  -1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
3140

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBzuAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAACAAAAAHgAEAAAACAiBgAAAAAIQQACpASVyVwCAAAAgAgAgCACwABgIQAAAAAAAAAAAgAAIgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dinitroquinoxaline-2,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dinitroquinoxaline-2,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dinitroquinoxaline-2,3-dione

> <PUBCHEM_IUPAC_NAME>
6,7-dinitroquinoxaline-2,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dinitroquinoxaline-2,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7-dinitroquinoxaline-2,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H2N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H

> <PUBCHEM_IUPAC_INCHIKEY>
YEUPBRRGMWBCEB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
249.99743380

> <PUBCHEM_MOLECULAR_FORMULA>
C8H2N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
250.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.99743380

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  15  8
12  16  8
13  14  8
13  15  8
14  16  8

$$$$