46367582
  -OEChem-04262420532D

 60 63  0     0  0  0  0  0  0999 V2000
    8.0622   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  1  0  0  0  0
  7 53  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  2  0  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 38  1  0  0  0  0
 17 23  1  0  0  0  0
 17 39  1  0  0  0  0
 18 24  1  0  0  0  0
 18 40  1  0  0  0  0
 21 25  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
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 26 47  1  0  0  0  0
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 28 29  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 54  1  0  0  0  0
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 31 33  1  0  0  0  0
 31 55  1  0  0  0  0
 32 33  2  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
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 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46367582

> <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>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADQjBmAQywIPAAACoAyVyVACCAAAhAgAIiAGodJgIYLLAlbGUIAhglgDIyAcciICOAAAAQAACACAAAACAAAQAQAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
ZMLOTUFUKGXOJU-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=C1)NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC(=O)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)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>
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  18  8
13  17  8
14  21  8
15  22  8
17  23  8
18  24  8
21  25  8
22  23  8
24  25  8
28  29  8
28  31  8
29  30  8
30  32  8
31  33  8
32  33  8
4  11  8
4  8  8
5  13  8
5  9  8
8  13  8
8  15  8
9  11  8

$$$$