46367591
  -OEChem-05112418572D

 63 66  0     0  0  0  0  0  0999 V2000
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    3.7320   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7981    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4860   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 16  2  0  0  0  0
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  4  8  1  0  0  0  0
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  5  9  2  0  0  0  0
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  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
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 13 19  2  0  0  0  0
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 18 24  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46367591

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
825

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADQjBmAQywIPAAACoAyVyVACCAAAhAgAIiAGodJgIYLLAlbGUIAhglgDIyAcciICOQAAAQAACACCAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[4-[2-(2,5-dimethylanilino)-2-oxo-ethyl]-3-oxo-quinoxalin-2-yl]phenyl]-2-methyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]-3-oxo-2-quinoxalinyl]phenyl]-2-methylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]phenyl]-2-methylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]phenyl]-2-methylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[4-[2-[(2,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl]-3-oxidanylidene-quinoxalin-2-yl]phenyl]-2-methyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[4-[2-(2,5-dimethylanilino)-2-keto-ethyl]-3-keto-quinoxalin-2-yl]phenyl]-2-methyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H28N4O3/c1-17(2)27(34)31-21-10-6-5-9-20(21)26-28(35)32(24-12-8-7-11-22(24)30-26)16-25(33)29-23-15-18(3)13-14-19(23)4/h5-15,17H,16H2,1-4H3,(H,29,33)(H,31,34)

> <PUBCHEM_IUPAC_INCHIKEY>
VVVNMGKZWUYIID-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
468.21614077

> <PUBCHEM_MOLECULAR_FORMULA>
C28H28N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
468.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C)NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC(=O)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C)NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC(=O)C(C)C

> <PUBCHEM_CACTVS_TPSA>
90.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.21614077

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
12  18  8
13  14  8
13  19  8
14  22  8
15  23  8
18  24  8
19  26  8
20  25  8
20  28  8
22  27  8
23  24  8
25  32  8
26  27  8
28  31  8
31  33  8
32  33  8
4  11  8
4  8  8
5  12  8
5  9  8
8  12  8
8  15  8
9  11  8

$$$$