53383120
  -OEChem-05102400442D

 59 63  0     1  0  0  0  0  0999 V2000
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6592    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2460   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4651    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  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 24  2  0  0  0  0
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  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 36  1  0  0  0  0
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  8 14  2  0  0  0  0
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  9 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
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 16 24  1  0  0  0  0
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 18 23  1  0  0  0  0
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 19 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 26  1  0  0  0  0
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 21 27  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53383120

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
776

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMECAAAAAACB1AAAHgAQAAAADCjBmgQ+wJPIEACoAzV3VACCgCAxAiAI2CG4dJgIYPLAlbGUIAhglgDIyAcYicCOAAACAAACACAAAAQAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,6-dimethylphenyl)-2-(2-oxo-3-phenyl-quinoxalin-1-yl)-2-(4-pyridyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,6-dimethylphenyl)-2-(2-oxo-3-phenyl-1-quinoxalinyl)-2-pyridin-4-ylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,6-dimethylphenyl)-2-(2-oxo-3-phenylquinoxalin-1-yl)-2-pyridin-4-ylacetamide

> <PUBCHEM_IUPAC_NAME>
N-(2,6-dimethylphenyl)-2-(2-oxo-3-phenylquinoxalin-1-yl)-2-pyridin-4-ylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,6-dimethylphenyl)-2-(2-oxidanylidene-3-phenyl-quinoxalin-1-yl)-2-pyridin-4-yl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,6-dimethylphenyl)-2-(2-keto-3-phenyl-quinoxalin-1-yl)-2-(4-pyridyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H24N4O2/c1-19-9-8-10-20(2)25(19)32-28(34)27(22-15-17-30-18-16-22)33-24-14-7-6-13-23(24)31-26(29(33)35)21-11-4-3-5-12-21/h3-18,27H,1-2H3,(H,32,34)

> <PUBCHEM_IUPAC_INCHIKEY>
JQWGYEKBMATOTF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
460.18992602

> <PUBCHEM_MOLECULAR_FORMULA>
C29H24N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
460.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)C)NC(=O)C(C2=CC=NC=C2)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)C)NC(=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>
460.18992602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
11  13  8
12  18  8
14  22  8
15  20  8
15  21  8
16  24  8
17  25  8
18  23  8
19  28  8
19  29  8
20  26  8
21  27  8
22  23  8
26  32  8
27  32  8
28  33  8
29  34  8
3  11  8
3  8  8
33  35  8
34  35  8
5  12  8
5  13  8
6  24  8
6  25  8
7  10  3
8  12  8
8  14  8
9  16  8
9  17  8

$$$$