4789380
  -OEChem-04262414542D

 47 50  0     0  0  0  0  0  0999 V2000
    6.3981   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    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
    5.5321   -2.1900    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
    7.2641   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.6900    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
    5.5321    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3100    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   -1.1900    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
    4.6660    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.6900    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
    9.8622    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.6200    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
    6.0690    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.3100    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
    8.9962   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    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 12  2  0  0  0  0
  3 25  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  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 11  2  3  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 24  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 26  1  0  0  0  0
 21 38  1  0  0  0  0
 22 27  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 26 28  2  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4789380

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADAyBmAIyxoLABACoA6VyVACCCAAlIgAIiAEmfNgMZjLEtZuUMShk1BHI6YedyICOIAAAAAAAACBAAAAAAAAAQAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[1-(4-methoxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1<I>H</I>-quinoxalin-2-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H18N2O3/c1-29-18-13-11-16(12-14-18)15-19(23(27)17-7-3-2-4-8-17)22-24(28)26-21-10-6-5-9-20(21)25-22/h2-15H,1H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
DCABMAYQMCFQJB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
382.13174244

> <PUBCHEM_MOLECULAR_FORMULA>
C24H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
382.4

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

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

> <PUBCHEM_CACTVS_TPSA>
67.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.13174244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  17  8
13  18  8
14  21  8
14  22  8
15  19  8
16  20  8
17  23  8
18  24  8
19  20  8
21  26  8
22  27  8
23  25  8
24  25  8
26  28  8
27  28  8
4  10  8
4  8  8
5  7  8
5  9  8
6  11  1
7  10  8
8  15  8
8  9  8
9  16  8

$$$$