24796801
  -OEChem-05092422362D

 31 33  0     0  0  0  0  0  0999 V2000
    8.1301    1.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895   -2.2844    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5214   -2.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7877    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8718    2.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -1.7744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8680    1.2844    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5320    0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -2.0498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.3802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.8598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -2.0498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  2  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
M  CHG  4   2  -1   4  -1   8   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
24796801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAUAAAADAiBmAAwwILQQACpAyVyVwCCAAAhAgAoiAEgdJoIYLLA1dGUIAhglIDIyAcYiICOAACAAAQAACAAAQAACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dinitro-3-phenyl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dinitro-3-phenyl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dinitro-3-phenyl-1<I>H</I>-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
5,7-dinitro-3-phenyl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-dinitro-3-phenyl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dinitro-3-phenyl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H8N4O5/c19-14-12(8-4-2-1-3-5-8)16-13-10(15-14)6-9(17(20)21)7-11(13)18(22)23/h1-7H,(H,15,19)

> <PUBCHEM_IUPAC_INCHIKEY>
JQQNZQOEUJDVQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
312.04946937

> <PUBCHEM_MOLECULAR_FORMULA>
C14H8N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
312.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])NC2=O

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.04946937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  11  8
10  14  8
11  12  8
12  17  8
13  16  8
14  15  8
15  17  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
6  10  8
6  16  8
7  11  8
7  13  8

$$$$