4012008
  -OEChem-05122420332D

 41 43  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
    5.5321    1.7500    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
    7.2641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2500    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
    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
    5.5321    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -2.6423    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
    7.2641   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -3.7869    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
    7.2641    2.3700    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
    6.1426    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  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 21  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  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 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4012008

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAjBmAQywIPAAACoAyVyVACCAAAhAgAIiIEodJgIYLLAlZGUIAhglgDIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-3-[2-(ethylamino)phenyl]quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-3-[2-(ethylamino)phenyl]-2-quinoxalinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-3-[2-(ethylamino)phenyl]quinoxalin-2-one

> <PUBCHEM_IUPAC_NAME>
1-ethyl-3-[2-(ethylamino)phenyl]quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-3-[2-(ethylamino)phenyl]quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-3-[2-(ethylamino)phenyl]quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N3O/c1-3-19-14-10-6-5-9-13(14)17-18(22)21(4-2)16-12-8-7-11-15(16)20-17/h5-12,19H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IKZNARDHHSLNRA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
293.152812238

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
293.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)CC

> <PUBCHEM_CACTVS_TPSA>
44.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.152812238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  13  8
11  16  8
12  17  8
13  18  8
14  20  8
16  21  8
17  18  8
2  5  8
2  7  8
20  21  8
3  10  8
3  6  8
5  10  8
5  12  8
6  7  8
9  11  8
9  14  8

$$$$