46395246
  -OEChem-05112419002D

 57 60  0     0  0  0  0  0  0999 V2000
    6.3981   -3.5000    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
    9.8622    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.0000    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
    5.5321   -3.0000    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
    5.5321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -6.0000    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
    7.2641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9792    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.5000    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
    8.9962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0000    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
    9.8622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182    6.5369    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 31  1  0  0  0  0
  3 32  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 50  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  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 35  1  0  0  0  0
  9 36  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 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 22  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  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 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46395246

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
678

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADAzBmAYyxoPABACoAyVyVACCCAAlIgAIiIEufNgMZrLEtZuUMShkxhHI6YeY2MKOYAAAAAAAACDAAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H25N3O3/c1-3-16-29-23-7-5-4-6-22(23)28-24(26(29)31)19-10-12-20(13-11-19)25(30)27-17-18-8-14-21(32-2)15-9-18/h4-15H,3,16-17H2,1-2H3,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
KELVEUVMLZOFFQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
427.18959167

> <PUBCHEM_MOLECULAR_FORMULA>
C26H25N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
427.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1C2=CC=CC=C2N=C(C1=O)C3=CC=C(C=C3)C(=O)NCC4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C2=CC=CC=C2N=C(C1=O)C3=CC=C(C=C3)C(=O)NCC4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
71

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.18959167

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  17  8
13  18  8
14  19  8
15  20  8
17  22  8
18  23  8
19  20  8
21  22  8
21  23  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
4  10  8
4  8  8
5  11  8
5  12  8
8  11  8
8  14  8

$$$$