8256885
  -OEChem-05211313232D

 47 50  0     0  0  0  0  0  0999 V2000
    8.9282    0.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6900    0.0000 N   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
    6.3301   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8100    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
    8.9561   -2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8100    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
    2.0000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -0.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -2.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -0.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4300    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
    1.4631    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 26  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 24  1  0  0  0  0
 18 35  1  0  0  0  0
 19 25  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 27  1  0  0  0  0
 22 39  1  0  0  0  0
 23 28  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 27 29  2  0  0  0  0
 27 42  1  0  0  0  0
 28 29  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8256885

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
713

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHwAQAAAADAyBmAoyxoLABACoA6VyVACCCAAlIgAIiAEmfNgMZjLEtZuUMShk1BHI6YedyICOIAAAAAAAACBAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(E)-1-benzoyl-2-(3-fluoro-4-methoxy-phenyl)vinyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(E)-1-(3-fluoro-4-methoxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
3-[(E)-1-(3-fluoro-4-methoxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(E)-1-(3-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-3-phenyl-prop-1-en-2-yl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(E)-1-benzoyl-2-(3-fluoro-4-methoxy-phenyl)vinyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H17FN2O3/c1-30-21-12-11-15(14-18(21)25)13-17(23(28)16-7-3-2-4-8-16)22-24(29)27-20-10-6-5-9-19(20)26-22/h2-14H,1H3,(H,27,29)/b17-13+

> <PUBCHEM_IUPAC_INCHIKEY>
RJDQHIKVKHGBCL-GHRIWEEISA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
400.122321

> <PUBCHEM_MOLECULAR_FORMULA>
C24H17FN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
400.401783

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C=C(C2=NC3=CC=CC=C3NC2=O)C(=O)C4=CC=CC=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)/C=C(\C2=NC3=CC=CC=C3NC2=O)/C(=O)C4=CC=CC=C4)F

> <PUBCHEM_CACTVS_TPSA>
67.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.122321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  8
14  18  8
14  19  8
15  22  8
15  23  8
16  20  8
17  21  8
18  24  8
19  25  8
20  21  8
22  27  8
23  28  8
24  26  8
25  26  8
27  29  8
28  29  8
5  12  8
5  9  8
6  10  8
6  8  8
8  12  8
9  10  8
9  16  8

$$$$