3358247
  -OEChem-05052408342D

 51 53  0     0  0  0  0  0  0999 V2000
    3.8000    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121    3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    2.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -4.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 21  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 39  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 42  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 45  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 25  2  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3358247

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADQjBmAQywILAAACoAyVyVACCAAAhAgAIiIGodJgIYLLAlbGUIAhglgDIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-isopentyl-2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-methylbutyl)-2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-methylbutyl)-2-[2-(3-oxo-4<I>H</I>-quinoxalin-2-yl)anilino]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(3-methylbutyl)-2-[2-(3-oxo-4H-quinoxalin-2-yl)anilino]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-methylbutyl)-2-[[2-(3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]amino]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-isoamyl-2-[2-(3-keto-4H-quinoxalin-2-yl)anilino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N4O2/c1-14(2)11-12-22-19(26)13-23-16-8-4-3-7-15(16)20-21(27)25-18-10-6-5-9-17(18)24-20/h3-10,14,23H,11-13H2,1-2H3,(H,22,26)(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
VVFKKGWJAZDUFP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
364.18992602

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCNC(=O)CNC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCNC(=O)CNC1=CC=CC=C1C2=NC3=CC=CC=C3NC2=O

> <PUBCHEM_CACTVS_TPSA>
82.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.18992602

> <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>
14  15  8
14  19  8
15  20  8
16  21  8
17  18  8
17  24  8
18  25  8
19  22  8
20  23  8
22  23  8
24  26  8
25  27  8
26  27  8
5  17  8
5  21  8
6  16  8
6  18  8

$$$$