46266389
  -OEChem-04262414422D

 56 59  0     0  0  0  0  0  0999 V2000
    6.3981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2500    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
    4.6660   -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
    3.8000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    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
    3.8000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2708    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
    2.0000    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 28  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  5 45  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 23  2  0  0  0  0
 13 24  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  1  0  0  0  0
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 24 27  2  0  0  0  0
 24 44  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 29  2  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  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46266389

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADAjBmAQywIPAAACoAyVyVACCAAAhAgAIiAEodJgIYLLAlZGUIAhglgDIyAcciMCOCAACAAACACAQAAQAAAQAQAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-methyl-2-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
N-[4-methyl-2-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]phenyl]propanamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H25N3O2/c1-3-24(30)27-21-14-13-18(2)17-20(21)25-26(31)29(16-15-19-9-5-4-6-10-19)23-12-8-7-11-22(23)28-25/h4-14,17H,3,15-16H2,1-2H3,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
FMWUYKCWTQZCKY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
411.19467705

> <PUBCHEM_MOLECULAR_FORMULA>
C26H25N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
411.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)NC1=C(C=C(C=C1)C)C2=NC3=CC=CC=C3N(C2=O)CCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)NC1=C(C=C(C=C1)C)C2=NC3=CC=CC=C3N(C2=O)CCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.19467705

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
11  17  8
12  14  8
12  16  8
13  23  8
13  24  8
14  20  8
15  19  8
16  18  8
17  21  8
18  22  8
19  21  8
20  22  8
23  26  8
24  27  8
26  29  8
27  29  8
3  10  8
3  7  8
4  11  8
4  9  8
7  11  8
7  15  8
9  10  8

$$$$