53383142
  -OEChem-05072418042D

 59 62  0     1  0  0  0  0  0999 V2000
    7.6301   -3.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301   -1.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9340   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5321   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580   -2.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -3.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780   -3.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -3.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -4.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709   -3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -1.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -1.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -2.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.8376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 11  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 37  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  2  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 18 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 28  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 31 33  1  0  0  0  0
 31 55  1  0  0  0  0
 32 34  2  0  0  0  0
 32 56  1  0  0  0  0
 33 35  2  0  0  0  0
 33 57  1  0  0  0  0
 34 35  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383142

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
806

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHwAQAAAADKjBmBQywIPAAACoAyVyVACCAAAhAgAIiAGodJgIYLLAlbGUIAhglgDIyAcYiMCOQAAAAAAAACCAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-tert-butyl-2-(2-oxo-3-phenyl-quinoxalin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-tert-butyl-2-(2-oxo-3-phenyl-1-quinoxalinyl)-2-[4-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-<I>tert</I>-butyl-2-(2-oxo-3-phenylquinoxalin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-tert-butyl-2-(2-oxo-3-phenylquinoxalin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-tert-butyl-2-(2-oxidanylidene-3-phenyl-quinoxalin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-tert-butyl-2-(2-keto-3-phenyl-quinoxalin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H24F3N3O2/c1-26(2,3)32-24(34)23(18-13-15-19(16-14-18)27(28,29)30)33-21-12-8-7-11-20(21)31-22(25(33)35)17-9-5-4-6-10-17/h4-16,23H,1-3H3,(H,32,34)

> <PUBCHEM_IUPAC_INCHIKEY>
JHVMILRIBDXHSS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
479.18206150

> <PUBCHEM_MOLECULAR_FORMULA>
C27H24F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
479.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)NC(=O)C(C1=CC=C(C=C1)C(F)(F)F)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)NC(=O)C(C1=CC=C(C=C1)C(F)(F)F)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
479.18206150

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  20  8
12  21  8
13  18  8
13  22  8
17  19  8
18  26  8
20  23  8
21  24  8
22  28  8
23  25  8
24  25  8
26  29  8
27  31  8
27  32  8
28  29  8
31  33  8
32  34  8
33  35  8
34  35  8
6  13  8
6  17  8
8  18  8
8  19  8
9  11  3

$$$$