8026813
  -OEChem-04232421342D

 40 42  0     0  0  0  0  0  0999 V2000
    5.0301    1.5110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.8770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301    3.2430    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -3.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502   -1.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703   -0.5861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.9592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -3.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  2  0  0  0  0
  5 25  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8026813

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHwAQAAAADAiBmBAywILAAACoAyVyVACCAAAhAgAIiAEgdJgIYLLAlZGUIAhglADIyAcciMCOCAACQAACACAQAASAAAQAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14F3N3O2/c1-9-3-5-12(24-17(26)18(19,20)21)11(7-9)15-16(25)23-14-8-10(2)4-6-13(14)22-15/h3-8H,1-2H3,(H,23,25)(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
SGAZBSNAWWHSLK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
361.10381118

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
361.3

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

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

> <PUBCHEM_CACTVS_TPSA>
70.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.10381118

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  15  8
11  13  8
11  17  8
12  19  8
13  20  8
14  16  8
16  21  8
17  18  8
18  22  8
19  21  8
20  22  8
6  11  8
6  15  8
7  10  8
7  13  8
9  12  8
9  14  8

$$$$