20894957
  -OEChem-05221307272D

 53 56  0     0  0  0  0  0  0999 V2000
    3.7320   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    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    2.7500    0.0000 N   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   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   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
    4.5981    0.7500    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
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7708    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
    7.1962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.7500    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
    4.5981    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
    5.4641    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.0829    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
    7.7331   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.0600    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
    5.6762    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    4.3577    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
  1  9  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  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  5 43  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 13  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 22  2  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 25  1  0  0  0  0
 20 40  1  0  0  0  0
 21 26  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20894957

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADAjBmAQywIPAAACoAyVyVACCAAAhAgAIiAEodJgIYLLAlZGUIAhglgDIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23N3O2/c1-2-23(29)26-20-13-7-6-12-19(20)24-25(30)28(17-16-18-10-4-3-5-11-18)22-15-9-8-14-21(22)27-24/h3-15H,2,16-17H2,1H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
DMIOAAVQUPJWTN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
397.179027

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
397.46902

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)CCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)CCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.179027

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
12  15  8
12  18  8
13  20  8
13  21  8
14  17  8
15  22  8
16  19  8
17  19  8
18  23  8
20  25  8
21  26  8
22  24  8
23  24  8
25  27  8
26  27  8
3  7  8
3  9  8
4  10  8
4  11  8
7  11  8
7  14  8
9  10  8

$$$$