3163692
  -OEChem-04252408202D

 40 42  0     0  0  0  0  0  0999 V2000
    7.2622   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502   -1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703   -0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201    2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 22  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3163692

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAiBmAAywILAAACoAyVyVACCAAAhAgAIiAEgdJgIYLLAlZGUIAhglADIyAcciMCOCAACQAACACAQAASAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-methyl-2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-methyl-2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-methyl-2-(6-methyl-3-oxo-4<I>H</I>-quinoxalin-2-yl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[4-methyl-2-(6-methyl-3-oxo-4H-quinoxalin-2-yl)phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-methyl-2-(6-methyl-3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-keto-6-methyl-4H-quinoxalin-2-yl)-4-methyl-phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O2/c1-10-4-6-14(19-12(3)22)13(8-10)17-18(23)21-16-9-11(2)5-7-15(16)20-17/h4-9H,1-3H3,(H,19,22)(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
IKIGJISQAYYLGK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
307.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
307.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)NC(=O)C)C2=NC3=C(C=C(C=C3)C)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)NC(=O)C)C2=NC3=C(C=C(C=C3)C)NC2=O

> <PUBCHEM_CACTVS_TPSA>
70.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.132076794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  13  8
13  18  8
14  15  8
15  19  8
16  18  8
17  19  8
3  12  8
3  8  8
4  7  8
4  9  8
6  10  8
6  11  8
7  12  8
8  14  8
8  9  8
9  17  8

$$$$