44225863
  -OEChem-04182420282D

 36 38  0     0  0  0  0  0  0999 V2000
    6.3981   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44225863

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
385

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAAAAAADAjBmAQywIMAAACoAyVyVACCAAAhAgAIiAE4dIgIYDLAkZGUIAhghgDIyAcYiICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-benzyl-1-ethyl-quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-3-(phenylmethyl)-2-quinoxalinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-benzyl-1-ethylquinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
3-benzyl-1-ethylquinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-3-(phenylmethyl)quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-benzyl-1-ethyl-quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O/c1-2-19-16-11-7-6-10-14(16)18-15(17(19)20)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VOYYUFOAGQCYPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
264.126263138

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
264.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=CC=CC=C2N=C(C1=O)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=CC=CC=C2N=C(C1=O)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
32.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.126263138

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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
11  14  8
12  15  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
2  4  8
2  6  8
3  5  8
3  9  8
4  11  8
4  9  8
5  6  8
9  12  8

$$$$