8026812
  -OEChem-04242422072D

 43 45  0     0  0  0  0  0  0999 V2000
    7.2622   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502   -1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703   -0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -3.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196    2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 21  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8026812

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
531

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAiBmAAywILAAACoAyVyVACCAAAhAgAIiAEgdJgIYLLAlZGUIAhglADIyAcciMCOCAACQAACACAQAASAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-methyl-2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-methyl-2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-methyl-2-(6-methyl-3-oxo-4<I>H</I>-quinoxalin-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
N-[4-methyl-2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-methyl-2-(6-methyl-3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-keto-6-methyl-4H-quinoxalin-2-yl)-4-methyl-phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O2/c1-4-17(23)20-14-7-5-11(2)9-13(14)18-19(24)22-16-10-12(3)6-8-15(16)21-18/h5-10H,4H2,1-3H3,(H,20,23)(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
UAOFRSAIPJRNQN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
321.147726857

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
321.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)NC1=C(C=C(C=C1)C)C2=NC3=C(C=C(C=C3)C)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)NC1=C(C=C(C=C1)C)C2=NC3=C(C=C(C=C3)C)NC2=O

> <PUBCHEM_CACTVS_TPSA>
70.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.147726857

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  8
11  12  8
12  17  8
14  17  8
15  16  8
16  19  8
18  19  8
3  13  8
3  9  8
4  10  8
4  7  8
6  11  8
6  8  8
7  13  8
8  14  8
9  10  8
9  15  8

$$$$