46367595
  -OEChem-05072406402D

 66 69  0     0  0  0  0  0  0999 V2000
    7.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7041    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0781   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0841    5.2500    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  9  1  0  0  0  0
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  7 47  1  0  0  0  0
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  8 19  2  0  0  0  0
  9 16  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 17  1  0  0  0  0
 13 23  2  0  0  0  0
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 15 24  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46367595

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
840

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADQjBmAQywIPAAACoAyVyVACCAAAhAgAIiAGodJgIYLLAlbGUIAhglgDIyAcciMCOAAACAAACACAAAAQAAAQAQAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-3-oxo-2-quinoxalinyl]phenyl]-2-methylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]phenyl]-2-methylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]phenyl]-2-methylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[4-[2-[(2-ethyl-6-methyl-phenyl)amino]-2-oxidanylidene-ethyl]-3-oxidanylidene-quinoxalin-2-yl]phenyl]-2-methyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[4-[2-(2-ethyl-6-methyl-anilino)-2-keto-ethyl]-3-keto-quinoxalin-2-yl]phenyl]-2-methyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H30N4O3/c1-5-20-12-10-11-19(4)26(20)32-25(34)17-33-24-16-9-8-15-23(24)30-27(29(33)36)21-13-6-7-14-22(21)31-28(35)18(2)3/h6-16,18H,5,17H2,1-4H3,(H,31,35)(H,32,34)

> <PUBCHEM_IUPAC_INCHIKEY>
DIFLTYXNOCIRRZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
482.23179083

> <PUBCHEM_MOLECULAR_FORMULA>
C29H30N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
482.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=CC(=C1NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC(=O)C(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=CC(=C1NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC(=O)C(C)C)C

> <PUBCHEM_CACTVS_TPSA>
90.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.23179083

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  11  8
12  21  8
13  17  8
13  23  8
14  15  8
14  18  8
15  24  8
17  27  8
18  26  8
19  25  8
21  29  8
23  32  8
24  30  8
25  29  8
26  30  8
27  34  8
32  34  8
4  11  8
4  8  8
6  10  8
6  12  8
8  12  8
8  19  8

$$$$