27187078
  -OEChem-05072411552D

 44 47  0     0  0  0  0  0  0999 V2000
    6.3981   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 19  2  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 30  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 31  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27187078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADAiBmAAywILAAACoAyVyVACCAAAlAgAIiAEgdNgIYLLAlZGUIQhglADIyYcciMCOAAACAAACACAAAAQAAAQAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17N3O2/c1-14-8-7-11-16(19(14)25-21(26)15-9-3-2-4-10-15)20-22(27)24-18-13-6-5-12-17(18)23-20/h2-13H,1H3,(H,24,27)(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
UZAWWUWJMDMYQG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
355.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
355.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)C2=NC3=CC=CC=C3NC2=O)NC(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)C2=NC3=CC=CC=C3NC2=O)NC(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
70.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.132076794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  15  8
11  12  8
11  17  8
12  18  8
14  15  8
17  21  8
18  22  8
20  23  8
20  24  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
4  11  8
4  13  8
5  12  8
5  8  8
6  10  8
6  7  8
7  9  8
8  13  8
9  14  8

$$$$