71779695
  -OEChem-04162411292D

 40 42  0     0  0  0  0  0  0999 V2000
    9.8622    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042    0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842    1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1082   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 17  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  2  0  0  0  0
  9 17  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71779695

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADQiBmAAywILAAACoAyVyVACCAAAhAgAIiAEgdJgIYLLAlZGUIAhglADIyAcYiYCeAAAAQAAAACAAAACAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O2/c1-11(2)17(22)19-13-7-5-6-12(10-13)16-18(23)21-15-9-4-3-8-14(15)20-16/h3-11H,1-2H3,(H,19,22)(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
VVKWQXLDBFIVCW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
307.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
307.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)NC1=CC=CC(=C1)C2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)NC1=CC=CC(=C1)C2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_CACTVS_TPSA>
70.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.132076794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  13  8
12  20  8
13  21  8
16  19  8
18  19  8
20  22  8
21  23  8
22  23  8
4  12  8
4  17  8
5  13  8
5  9  8
7  11  8
7  16  8
8  11  8
8  18  8
9  17  8

$$$$