25126268
  -OEChem-05062422592D

 29 31  0     0  0  0  0  0  0999 V2000
    6.3981   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
25126268

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
443

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAUAAAADAiBmAAwwILQQACpAyVyVwCCAAAhAgAoiAEgdJoIYLLAlZGUIAhglADIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-nitrophenyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-nitrophenyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-nitrophenyl)-1<I>H</I>-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
3-(2-nitrophenyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-nitrophenyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-nitrophenyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9N3O3/c18-14-13(9-5-1-4-8-12(9)17(19)20)15-10-6-2-3-7-11(10)16-14/h1-8H,(H,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
GXMDBZRWNFFEOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
267.06439116

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
267.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
87.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.06439116

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  20  8
18  19  8
4  11  8
4  9  8
5  10  8
5  7  8
7  11  8
8  12  8
8  13  8
9  10  8
9  14  8

$$$$