3163405
  -OEChem-06201302042D

 43 45  0     0  0  0  0  0  0999 V2000
    3.7320    2.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -2.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.3401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    1.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    0.9740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    1.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    3.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    3.4139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -3.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    0.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -2.4559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 34  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3163405

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADgiBmAAywILAAACoAyVyVACCAAAhAgAIiAEgdJgIYLLAlZGUIAhglADIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dimethyl-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethyl-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
2,2-dimethyl-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethyl-N-[2-(3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-keto-4H-quinoxalin-2-yl)phenyl]-2,2-dimethyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O2/c1-19(2,3)18(24)22-13-9-5-4-8-12(13)16-17(23)21-15-11-7-6-10-14(15)20-16/h4-11H,1-3H3,(H,21,23)(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
JTQRBGJBVDYTOY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
321.147727

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
321.37306

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_CACTVS_TPSA>
70.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.147727

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  14  8
12  15  8
13  18  8
14  19  8
15  20  8
16  17  8
16  21  8
17  22  8
19  20  8
21  23  8
22  24  8
23  24  8
4  16  8
4  18  8
5  13  8
5  17  8

$$$$