53016078
  -OEChem-05082408142D

 34 36  0     0  0  0  0  0  0999 V2000
    6.3981   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    3.3469    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  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 13 20  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53016078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAiBmAAywILAAACoAyVyVACCAAAhAgAIiAEAdIgIYCrI0ZGUIAhglADIyAcQgAAOCAAAAAAAACAQAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-oxo-N-(p-tolyl)-4H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-methylphenyl)-3-oxo-4H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-methylphenyl)-3-oxo-4<I>H</I>-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-methylphenyl)-3-oxo-4H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-methylphenyl)-3-oxidanylidene-4H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-keto-N-(p-tolyl)-4H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13N3O2/c1-10-6-8-11(9-7-10)17-15(20)14-16(21)19-13-5-3-2-4-12(13)18-14/h2-9H,1H3,(H,17,20)(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
IXXXHVDNVPIGLF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
279.100776666

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
279.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NC(=O)C2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NC(=O)C2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_CACTVS_TPSA>
70.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.100776666

> <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>
11  19  8
13  20  8
14  17  8
14  18  8
15  17  8
16  18  8
19  20  8
3  10  8
3  6  8
5  7  8
5  8  8
6  11  8
6  7  8
7  13  8
8  10  8
9  15  8
9  16  8

$$$$