44225859
  -OEChem-05102410252D

 39 41  0     0  0  0  0  0  0999 V2000
    6.3981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  8  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 20  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44225859

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAAAAAADAjBmAQywIMAAACoAyVyVACCAAAhAgAIiAEodJgIYLLAlZGUIAhghgDIyAcYiMCOQAAAAAAAACCAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-3-(4-ethylphenyl)quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-3-(4-ethylphenyl)-2-quinoxalinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-3-(4-ethylphenyl)quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
1-ethyl-3-(4-ethylphenyl)quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-3-(4-ethylphenyl)quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-3-(4-ethylphenyl)quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2O/c1-3-13-9-11-14(12-10-13)17-18(21)20(4-2)16-8-6-5-7-15(16)19-17/h5-12H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QCSBLQSNALPSKD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
278.141913202

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
278.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)C2=NC3=CC=CC=C3N(C2=O)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)C2=NC3=CC=CC=C3N(C2=O)CC

> <PUBCHEM_CACTVS_TPSA>
32.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.141913202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  19  8
11  16  8
11  17  8
12  16  8
13  17  8
14  20  8
19  20  8
2  4  8
2  7  8
3  5  8
3  8  8
4  10  8
4  8  8
5  7  8
8  14  8
9  12  8
9  13  8

$$$$