50746439
  -OEChem-04262400312D

 57 60  0     1  0  0  0  0  0999 V2000
    6.3981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 31  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 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 42  1  0  0  0  0
  7 20  1  0  0  0  0
  7 31  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 34  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 32  2  0  0  0  0
 29 52  1  0  0  0  0
 30 32  1  0  0  0  0
 30 53  1  0  0  0  0
 31 33  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50746439

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
761

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADCjBmAQywIPAAACoAyVyVACCAAAhAgAIiAGodJgIYLLAlbGUIAhglgDIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-(2-acetamidophenyl)-2-oxo-quinoxalin-1-yl]-N-phenyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-(2-acetamidophenyl)-2-oxo-1-quinoxalinyl]-N-phenylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-(2-acetamidophenyl)-2-oxoquinoxalin-1-yl]-<I>N</I>-phenylbutanamide

> <PUBCHEM_IUPAC_NAME>
2-[3-(2-acetamidophenyl)-2-oxoquinoxalin-1-yl]-N-phenylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-(2-acetamidophenyl)-2-oxidanylidene-quinoxalin-1-yl]-N-phenyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-(2-acetamidophenyl)-2-keto-quinoxalin-1-yl]-N-phenyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H24N4O3/c1-3-22(25(32)28-18-11-5-4-6-12-18)30-23-16-10-9-15-21(23)29-24(26(30)33)19-13-7-8-14-20(19)27-17(2)31/h4-16,22H,3H2,1-2H3,(H,27,31)(H,28,32)

> <PUBCHEM_IUPAC_INCHIKEY>
KAWMHCYJRHVDBX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
440.18484064

> <PUBCHEM_MOLECULAR_FORMULA>
C26H24N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C(=O)NC1=CC=CC=C1)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C(=O)NC1=CC=CC=C1)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4NC(=O)C

> <PUBCHEM_CACTVS_TPSA>
90.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.18484064

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  8
10  16  8
11  14  8
13  18  8
16  19  8
17  20  8
17  22  8
18  21  8
19  21  8
20  24  8
22  25  8
23  27  8
23  28  8
24  26  8
25  26  8
27  29  8
28  30  8
29  32  8
30  32  8
4  10  8
4  11  8
5  13  8
5  14  8
8  9  3

$$$$