21861783
  -OEChem-05082410562D

 33 35  0     0  0  0  0  0  0999 V2000
    6.3981    3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4400    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
    5.5321   -1.4400    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
    6.3981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5600    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
    7.2641    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  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 12  2  0  0  0  0
  7 13  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 14  2  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 20  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  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>
21861783

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAyBmAIyxoLABACoA6VyVACCCAAlIgAIiAEmfMgMZjrMtZuUMShk1BHI6YeYzKDOIAAAAAAAACBAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-methoxybenzoyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(4-methoxyphenyl)-oxomethyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-methoxybenzoyl)-1<I>H</I>-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
3-(4-methoxybenzoyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-methoxyphenyl)carbonyl-1H-quinoxalin-2-one

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
GDCWPYSXCOWEBN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
280.08479225

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
280.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C(=O)C2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C(=O)C2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_CACTVS_TPSA>
67.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.08479225

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$