46395240
  -OEChem-05062418262D

 54 57  0     0  0  0  0  0  0999 V2000
    6.3981   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0803    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8403    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 24  2  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 47  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 16  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46395240

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADAzBmAYyxoPABACoAyVyVACCCAAlIgAIiAEufNgMZrLEtZuUMShk1hHI6Ye4yMCOQEAAAAAAACCAgAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-methoxyphenyl)-4-(3-oxo-4-propyl-quinoxalin-2-yl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-methoxyphenyl)-4-(3-oxo-4-propyl-2-quinoxalinyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-methoxyphenyl)-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-(4-methoxyphenyl)-4-(3-oxo-4-propylquinoxalin-2-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-methoxyphenyl)-4-(3-oxidanylidene-4-propyl-quinoxalin-2-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-keto-4-propyl-quinoxalin-2-yl)-N-(4-methoxyphenyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23N3O3/c1-3-16-28-22-7-5-4-6-21(22)27-23(25(28)30)17-8-10-18(11-9-17)24(29)26-19-12-14-20(31-2)15-13-19/h4-15H,3,16H2,1-2H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
ZMCFHXCCBDPJAY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
413.17394160

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
413.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1C2=CC=CC=C2N=C(C1=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C2=CC=CC=C2N=C(C1=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
71

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.17394160

> <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>
10  12  8
11  15  8
13  18  8
13  19  8
14  17  8
15  20  8
17  20  8
18  22  8
19  23  8
21  22  8
21  23  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
4  10  8
4  8  8
5  11  8
5  12  8
8  11  8
8  14  8

$$$$