3163694
  -OEChem-05221314442D

 40 42  0     0  0  0  0  0  0999 V2000
    3.7320   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 O   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
    4.5981    0.8100    0.0000 N   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
    6.3301   -2.1900    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
    6.3301   -1.1900    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   -2.1900    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
    8.1301   -2.2108    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
    2.8660   -1.1900    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
    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
    8.9942   -2.7142    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
    5.4641    2.3100    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
    5.4641   -3.3100    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
    2.8660   -1.8100    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
    2.8660    1.4300    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
    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
    8.6822   -3.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300   -3.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3063   -2.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.4177    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
    4.8441    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 21  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  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 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3163694

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAiBmAAywILAAACoAyVyVACCAAAhAgAIiAEgdJgIYLLAlZGUIAhglADIyAcciICOCAAAQAACACAQAACAAAQAQAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[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)phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O2/c1-3-16(22)19-13-7-5-4-6-12(13)17-18(23)21-15-10-11(2)8-9-14(15)20-17/h4-10H,3H2,1-2H3,(H,19,22)(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
QLGXIJYGIYAPPK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
307.132077

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
307.34648

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)NC1=CC=CC=C1C2=NC3=C(C=C(C=C3)C)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)NC1=CC=CC=C1C2=NC3=C(C=C(C=C3)C)NC2=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>
132

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$