8007173
  -OEChem-05072406002D

 37 39  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
    4.6641   -2.1230    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
    7.2622   -0.6230    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
    7.2622    0.3770    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
    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
    3.7702   -0.5884    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
    2.8641   -1.1022    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
    8.9942   -0.6230    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
    2.0000   -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
    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
    3.7773    0.0316    0.0000 H   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
    2.3284   -0.7901    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
    9.5312   -0.9330    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
    9.5312    0.6870    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 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5 24  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 34  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 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8007173

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHwAQAAAADAiBmBAywILAAACoAyVyVACCAAAhAgAIiAEgdJgIYLLAlZGUIAhglADIyAcciICOCAAAQAACACAQAACAAAQAQAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,2-tris(fluoranyl)-N-[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)phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12F3N3O2/c1-9-6-7-12-13(8-9)22-15(24)14(21-12)10-4-2-3-5-11(10)23-16(25)17(18,19)20/h2-8H,1H3,(H,22,24)(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
UGIUXXJBAKWIJD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
347.08816112

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
347.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C(C(=O)N2)C3=CC=CC=C3NC(=O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C(C(=O)N2)C3=CC=CC=C3NC(=O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
70.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.08816112

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

$$$$