20881604
  -OEChem-05102407472D

 50 53  0     0  0  0  0  0  0999 V2000
   11.5981   -1.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397   -3.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5981    3.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660   -1.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    0.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.5154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320    1.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5981    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060   -2.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320   -1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060    0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5981    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4641   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4641    1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320    2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1132   -2.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660   -2.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1132    0.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6642   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4641   -1.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4641    2.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -2.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -2.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655   -0.8954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8670   -0.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1951    1.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8670    1.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.2100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    0.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1760    3.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3291    3.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5560    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.2209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 20  2  0  0  0  0
  3 26  2  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  6 40  1  0  0  0  0
  7 17  1  0  0  0  0
  7 26  1  0  0  0  0
  7 42  1  0  0  0  0
  8 25  1  0  0  0  0
  8 30  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 21 24  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 45  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20881604

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
724

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACB0AAAHgAQAAAADAjBngQ+wJLIEACoAzV3VACCgCA1AiAI2KE4dNgIYPLAlZGUIQhglgDIyYcciYCeCAAAQAACACAQAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-acetamidophenyl)-3-oxo-N-(2-pyridylmethyl)-4H-quinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-acetamidophenyl)-3-oxo-N-(2-pyridinylmethyl)-4H-quinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-acetamidophenyl)-3-oxo-<I>N</I>-(pyridin-2-ylmethyl)-4<I>H</I>-quinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-(2-acetamidophenyl)-3-oxo-N-(pyridin-2-ylmethyl)-4H-quinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-acetamidophenyl)-3-oxidanylidene-N-(pyridin-2-ylmethyl)-4H-quinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-acetamidophenyl)-3-keto-N-(2-pyridylmethyl)-4H-quinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19N5O3/c1-14(29)26-18-8-3-2-7-17(18)21-23(31)28-20-12-15(9-10-19(20)27-21)22(30)25-13-16-6-4-5-11-24-16/h2-12H,13H2,1H3,(H,25,30)(H,26,29)(H,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
ZDWCKINFQBGCJW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
413.14878949

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
413.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=CC=C1C2=NC3=C(C=C(C=C3)C(=O)NCC4=CC=CC=N4)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=CC=C1C2=NC3=C(C=C(C=C3)C(=O)NCC4=CC=CC=N4)NC2=O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.14878949

> <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  16  8
11  15  8
12  17  8
12  19  8
13  14  8
13  18  8
16  18  8
17  21  8
19  23  8
21  24  8
23  24  8
25  27  8
27  29  8
29  31  8
30  31  8
4  15  8
4  9  8
5  10  8
5  11  8
8  25  8
8  30  8
9  10  8
9  14  8

$$$$