12782117
  -OEChem-05112416002D

 36 38  0     0  0  0  0  0  0999 V2000
    5.5321    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12782117

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
467

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAyBmAIyxoLABACoA6VyVACCCAAlIgAIiAE2fMgMZjLEtZuUMShk1BHI6YedzKDOIAAAAAAAACBAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-(4-methoxyphenyl)-2-oxo-ethyl]-1H-quinoxalin-2-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-(4-methoxyphenyl)-2-oxoethyl]-1<I>H</I>-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
3-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-(4-methoxyphenyl)-2-oxidanylidene-ethyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-keto-2-(4-methoxyphenyl)ethyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14N2O3/c1-22-12-8-6-11(7-9-12)16(20)10-15-17(21)19-14-5-3-2-4-13(14)18-15/h2-9H,10H2,1H3,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
OCSSZMWSBCDSKY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
294.10044231

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
294.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C(=O)CC2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C(=O)CC2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_CACTVS_TPSA>
67.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.10044231

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  18  8
19  21  8
20  21  8
4  11  8
4  8  8
5  7  8
5  9  8
7  11  8
8  13  8
8  9  8
9  14  8

$$$$