46367583
  -OEChem-05112407362D

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    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
    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   -3.2500    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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    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7932    2.4400    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   -0.5829    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
    5.1350   -3.5600    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
    9.4651    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8441    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 18  2  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
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  5  9  2  0  0  0  0
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  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
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 10 36  1  0  0  0  0
 12 14  1  0  0  0  0
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 17 23  1  0  0  0  0
 17 39  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46367583

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
795

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADQjBmAQywIPAAACoAyVyVACCAAAhAgAIiAGodJgIYLLAlbGUIAhglgDIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-N-[2-[4-[2-(2-methylanilino)-2-oxoethyl]-3-oxo-2-quinoxalinyl]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-<I>N</I>-[2-[4-[2-(2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
2-methyl-N-[2-[4-[2-(2-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]phenyl]propanamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H26N4O3/c1-17(2)26(33)30-21-13-7-5-11-19(21)25-27(34)31(23-15-9-8-14-22(23)29-25)16-24(32)28-20-12-6-4-10-18(20)3/h4-15,17H,16H2,1-3H3,(H,28,32)(H,30,33)

> <PUBCHEM_IUPAC_INCHIKEY>
UEHXUUWCGUEMEQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
454.20049070

> <PUBCHEM_MOLECULAR_FORMULA>
C27H26N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
454.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC(=O)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC(=O)C(C)C

> <PUBCHEM_CACTVS_TPSA>
90.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.20049070

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  14  8
12  19  8
13  17  8
14  21  8
15  22  8
17  23  8
19  24  8
21  25  8
22  23  8
24  25  8
26  29  8
26  30  8
29  31  8
30  33  8
31  34  8
33  34  8
4  11  8
4  8  8
5  13  8
5  9  8
8  13  8
8  15  8
9  11  8

$$$$