20894956
  -OEChem-05241320102D

 50 53  0     0  0  0  0  0  0999 V2000
    3.7320   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 26  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  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  5 40  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 21  2  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 22  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 24  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20894956

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADAjBmAQywIPAAACoAyVyVACCAAAhAgAIiAEodJgIYLLAlZGUIAhglgDIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21N3O2/c1-2-22(28)25-19-13-7-6-12-18(19)23-24(29)27(16-17-10-4-3-5-11-17)21-15-9-8-14-20(21)26-23/h3-15H,2,16H2,1H3,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
CVIODVJFCMGFSX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
383.163377

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
383.44244

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.163377

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  15  8
11  14  8
11  16  8
12  19  8
12  20  8
13  17  8
14  21  8
15  18  8
16  22  8
17  18  8
19  24  8
20  25  8
21  23  8
22  23  8
24  27  8
25  27  8
3  6  8
3  9  8
4  10  8
4  8  8
6  10  8
6  13  8
8  9  8

$$$$