15998338
  -OEChem-05102418372D

 49 52  0     0  0  0  0  0  0999 V2000
    9.8660    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -0.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340   -3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740   -1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740   -3.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0781   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4766   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812   -0.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812   -4.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -3.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -0.7892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -3.2246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3426    3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -4.0291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3520    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1120    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 11  2  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 24 27  2  0  0  0  0
 24 41  1  0  0  0  0
 25 29  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15998338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADAyhmAIyxoLABACoA6VyVACCCAAlIgAIiAE2fMgMZjLEtZuWOSjk1BHI6YecyeCeKAAAQAAAACBQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-benzoyl-3-[(4-ethoxyphenyl)methyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-benzoyl-3-[(4-ethoxyphenyl)methyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-benzoyl-3-[(4-ethoxyphenyl)methyl]-1<I>H</I>-quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
6-benzoyl-3-[(4-ethoxyphenyl)methyl]-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(4-ethoxyphenyl)methyl]-6-(phenylcarbonyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-benzoyl-3-(4-ethoxybenzyl)-1H-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20N2O3/c1-2-29-19-11-8-16(9-12-19)14-22-24(28)26-20-13-10-18(15-21(20)25-22)23(27)17-6-4-3-5-7-17/h3-13,15H,2,14H2,1H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
LJTIRYQOASIPJY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
384.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
384.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)CC2=NC3=C(C=CC(=C3)C(=O)C4=CC=CC=C4)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)CC2=NC3=C(C=CC(=C3)C(=O)C4=CC=CC=C4)NC2=O

> <PUBCHEM_CACTVS_TPSA>
67.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.14739250

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
10  17  8
12  13  8
12  15  8
14  15  8
16  20  8
17  21  8
19  20  8
19  21  8
22  23  8
22  24  8
23  26  8
24  27  8
26  28  8
27  28  8
4  11  8
4  9  8
5  7  8
5  8  8
7  11  8
8  13  8
8  9  8
9  14  8

$$$$