53383113
  -OEChem-05102422212D

 56 60  0     1  0  0  0  0  0999 V2000
    6.3981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  4 37  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 23  2  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 35  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 36  1  0  0  0  0
 15 23  1  0  0  0  0
 15 38  1  0  0  0  0
 16 24  2  0  0  0  0
 16 39  1  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 45  1  0  0  0  0
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 25 29  1  0  0  0  0
 25 47  1  0  0  0  0
 26 30  2  0  0  0  0
 26 48  1  0  0  0  0
 27 32  1  0  0  0  0
 27 49  1  0  0  0  0
 28 33  2  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 34  2  0  0  0  0
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 34 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383113

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
735

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMECAAAAAACB1AAAHgAQAAAADCjBmgQ8wJPIEACoAzV3VACCgCAxAiAI2KG4dJgIYPLAlbGUIAhglgDIyAcYiYCOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-2-(2-oxo-3-phenyl-quinoxalin-1-yl)-2-(4-pyridyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-oxo-3-phenyl-1-quinoxalinyl)-N-(phenylmethyl)-2-pyridin-4-ylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-2-(2-oxo-3-phenylquinoxalin-1-yl)-2-pyridin-4-ylacetamide

> <PUBCHEM_IUPAC_NAME>
N-benzyl-2-(2-oxo-3-phenylquinoxalin-1-yl)-2-pyridin-4-ylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-oxidanylidene-3-phenyl-quinoxalin-1-yl)-N-(phenylmethyl)-2-pyridin-4-yl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzyl-2-(2-keto-3-phenyl-quinoxalin-1-yl)-2-(4-pyridyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H22N4O2/c33-27(30-19-20-9-3-1-4-10-20)26(22-15-17-29-18-16-22)32-24-14-8-7-13-23(24)31-25(28(32)34)21-11-5-2-6-12-21/h1-18,26H,19H2,(H,30,33)

> <PUBCHEM_IUPAC_INCHIKEY>
BALAAJJACVYJSQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
446.17427596

> <PUBCHEM_MOLECULAR_FORMULA>
C28H22N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
446.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CNC(=O)C(C2=CC=NC=C2)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CNC(=O)C(C2=CC=NC=C2)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.17427596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  8
12  17  8
14  20  8
15  23  8
16  24  8
17  21  8
18  25  8
18  26  8
20  21  8
22  27  8
22  28  8
25  29  8
26  30  8
27  32  8
28  33  8
29  31  8
3  10  8
3  8  8
30  31  8
32  34  8
33  34  8
5  12  8
5  13  8
6  23  8
6  24  8
7  11  3
8  12  8
8  14  8
9  15  8
9  16  8

$$$$