20967491
  -OEChem-05241300262D

 55 58  0     0  0  0  0  0  0999 V2000
    3.7320   -1.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4544   -2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904   -2.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2241    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9942   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5981   -0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4660    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3185   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -2.3842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    0.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.1033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3259   -2.2338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1230   -2.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8646   -0.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    2.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0623    0.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8620   -1.5825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4684    0.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8682    0.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0065   -3.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8543   -3.5825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6306   -2.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 24  1  0  0  0  0
  2 33  1  0  0  0  0
  3 20  2  0  0  0  0
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  5 35  1  0  0  0  0
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  7 20  1  0  0  0  0
  7 40  1  0  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  8 45  1  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 13  1  0  0  0  0
 11 15  1  0  0  0  0
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 13 19  1  0  0  0  0
 13 22  2  0  0  0  0
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 16 17  2  0  0  0  0
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 18 21  1  0  0  0  0
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 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 26  2  0  0  0  0
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 25 27  2  0  0  0  0
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 26 44  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 30  2  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 32  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
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 33 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20967491

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
770

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADAzBmAYyxoLABACoAyVyVACCCAAlIgAIiIEufNgMZrLEtZuUMShm1hHI6YecyaCeCAAAQAAKACAQAACAABQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-acetamidophenyl)-N-[(2-methoxyphenyl)methyl]-3-oxo-4H-quinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-acetamidophenyl)-N-[(2-methoxyphenyl)methyl]-3-oxo-4H-quinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-(2-acetamidophenyl)-N-[(2-methoxyphenyl)methyl]-3-oxo-4H-quinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-acetamidophenyl)-N-[(2-methoxyphenyl)methyl]-3-oxidanylidene-4H-quinoxaline-6-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22N4O4/c1-15(30)27-19-9-5-4-8-18(19)23-25(32)29-21-13-16(11-12-20(21)28-23)24(31)26-14-17-7-3-6-10-22(17)33-2/h3-13H,14H2,1-2H3,(H,26,31)(H,27,30)(H,29,32)

> <PUBCHEM_IUPAC_INCHIKEY>
KPACAJAZVHBIPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
442.164105

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
442.46658

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=CC=C1C2=NC3=C(C=C(C=C3)C(=O)NCC4=CC=CC=C4OC)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=CC=C1C2=NC3=C(C=C(C=C3)C(=O)NCC4=CC=CC=C4OC)NC2=O

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.164105

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
66

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
11  15  8
12  14  8
12  17  8
13  19  8
13  22  8
16  17  8
19  23  8
21  24  8
21  26  8
22  25  8
23  27  8
24  28  8
25  27  8
26  29  8
28  30  8
29  30  8
5  15  8
5  9  8
6  10  8
6  11  8
9  10  8
9  14  8

$$$$