53058292
  -OEChem-04252416552D

 50 52  0     0  0  0  0  0  0999 V2000
   11.5981   -0.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397    2.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660   -0.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    1.2379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679    0.7654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320   -0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060   -0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060    1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320   -2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5981    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    0.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -2.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554   -1.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6540   -2.3447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1132   -1.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1132    1.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6642   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042    1.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071    1.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4220   -2.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690   -2.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0420   -1.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655    0.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9081    0.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    1.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2881    1.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    1.8954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -1.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.5291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021   -2.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033   -1.6259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -1.6898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -2.5358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323   -2.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53058292

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAzhmAYyxoPABACoAyVyVACCCAAlIgAIiIEefMgMZjLEtZuWOSjmxhHI6YecySCeCAAAQAAIACAQAACAABAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2-ethoxyphenyl)methyl]-1-ethyl-3-methyl-2-oxo-quinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2-ethoxyphenyl)methyl]-1-ethyl-3-methyl-2-oxo-6-quinoxalinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2-ethoxyphenyl)methyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(2-ethoxyphenyl)methyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2-ethoxyphenyl)methyl]-1-ethyl-3-methyl-2-oxidanylidene-quinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-ethoxybenzyl)-1-ethyl-2-keto-3-methyl-quinoxaline-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O3/c1-4-24-18-11-10-15(12-17(18)23-14(3)21(24)26)20(25)22-13-16-8-6-7-9-19(16)27-5-2/h6-12H,4-5,13H2,1-3H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
NYXJJPKVIZLYFU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
365.17394160

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
365.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C=C(C=C2)C(=O)NCC3=CC=CC=C3OCC)N=C(C1=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C=C(C=C2)C(=O)NCC3=CC=CC=C3OCC)N=C(C1=O)C

> <PUBCHEM_CACTVS_TPSA>
71

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.17394160

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  13  8
10  15  8
11  14  8
12  15  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
4  11  8
4  7  8
5  14  8
5  8  8
7  12  8
7  8  8
8  13  8

$$$$