13266972
  -OEChem-05251322342D

 33 35  0     0  0  0  0  0  0999 V2000
    4.5981    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -2.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13266972

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAyBmAIyxoLABACoA6VyVACCCAAlIgAIiAEmfMgMZj7MtZuUMWhk9BHI6YeY3KLOAAAAAAAIACAAAAAAABAAQAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2-methoxyphenyl)-oxomethyl]-1H-quinoxalin-2-one

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-o-anisoyl-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12N2O3/c1-21-13-9-5-2-6-10(13)15(19)14-16(20)18-12-8-4-3-7-11(12)17-14/h2-9H,1H3,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
OVSINYGMKOMBIQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
280.084792

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
280.27808

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C(=O)C2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C(=O)C2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_CACTVS_TPSA>
67.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.084792

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  18  8
13  16  8
14  17  8
15  19  8
16  17  8
18  20  8
19  20  8
4  11  8
4  6  8
5  7  8
5  8  8
6  13  8
6  7  8
7  14  8
8  11  8
9  12  8
9  15  8

$$$$