3481617
  -OEChem-05082408112D

 45 47  0     0  0  0  0  0  0999 V2000
    3.8000    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    3.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    2.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 39  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  2  0  0  0  0
 14 23  2  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
3481617

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADCjBmAQywILAAACoAyVyVACCAAAhAgAIiIGodJgIYLLAlbGUIAhglgDIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N4O2/c1-12(2)21-17(24)11-20-14-8-4-3-7-13(14)18-19(25)23-16-10-6-5-9-15(16)22-18/h3-10,12,20H,11H2,1-2H3,(H,21,24)(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
XPXCLYBWBGARLE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
336.15862589

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

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

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

> <PUBCHEM_CACTVS_TPSA>
82.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.15862589

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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
12  14  8
12  22  8
14  23  8
15  20  8
17  21  8
20  21  8
22  24  8
23  25  8
24  25  8
5  12  8
5  16  8
6  10  8
6  14  8
7  15  8
7  8  8
8  17  8

$$$$