3163403
  -OEChem-05241313272D

 40 42  0     0  0  0  0  0  0999 V2000
    3.7320    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -2.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 34  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 21  2  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 31  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  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>
3163403

> <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>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADQiBmAAywILAAACoAyVyVACCAAAhAgAIiAEgdJgIYLLAlZGUIAhglADIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
GJPZDGGDOQHTOR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
307.132077

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
307.34648

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

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

> <PUBCHEM_CACTVS_TPSA>
70.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.132077

> <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>
18

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  20  8
12  21  8
16  18  8
17  19  8
18  19  8
20  22  8
21  23  8
22  23  8
4  11  8
4  15  8
5  12  8
5  9  8
7  16  8
7  8  8
8  17  8
9  15  8

$$$$