46367592
  -OEChem-05072400562D

 63 66  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
    5.4641    1.2500    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
    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
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.1962    2.2500    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
    3.7041   -0.7847    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
    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
    8.0622    0.7500    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
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    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
    2.7981    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2500    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
    2.8660   -5.2500    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
    4.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0747   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -1.4046    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
    3.7113    1.9046    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
    8.0622    0.1300    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
    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
    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
    5.4641    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.9081    3.2131    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
    1.4631   -3.4400    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
    3.4860   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.2500    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
  1 11  2  0  0  0  0
  2 15  2  0  0  0  0
  3 23  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 41  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  7 43  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 15  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 24  2  0  0  0  0
 16 25  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 39  1  0  0  0  0
 19 26  1  0  0  0  0
 19 40  1  0  0  0  0
 20 27  1  0  0  0  0
 20 42  1  0  0  0  0
 21 31  1  0  0  0  0
 21 33  1  0  0  0  0
 22 32  2  0  0  0  0
 22 34  1  0  0  0  0
 24 28  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 35  2  0  0  0  0
 31 55  1  0  0  0  0
 32 35  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46367592

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
815

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADQjBmAQywIPAAACoAyVyVACCAAAhAgAIiAGodJgIYLLAlbGUIAhglgDIyAcciMCOAAACAAACACAAAAQAAAQAQAAAAAAAAA==

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

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

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

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

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

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

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

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=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>
10  11  8
12  19  8
13  14  8
13  20  8
14  24  8
16  25  8
17  21  8
17  22  8
19  26  8
20  27  8
21  31  8
22  32  8
24  28  8
25  26  8
27  28  8
31  35  8
32  35  8
4  11  8
4  8  8
5  10  8
5  12  8
8  12  8
8  16  8

$$$$