53383445
  -OEChem-05142404202D

 60 64  0     1  0  0  0  0  0999 V2000
    8.4962    3.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4962    1.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660   -2.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3686   -3.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1777   -1.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468   -3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6660   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966   -1.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486   -3.1775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038   -3.7941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792   -1.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8677   -1.2393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552   -3.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9132   -3.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484   -2.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616   -2.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880   -2.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.9716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5310   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  1  0  0  0  0
  4 15  2  0  0  0  0
  5 20  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 46  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 16  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 48  1  0  0  0  0
 22 27  1  0  0  0  0
 22 49  1  0  0  0  0
 23 28  1  0  0  0  0
 23 50  1  0  0  0  0
 24 29  2  0  0  0  0
 24 51  1  0  0  0  0
 25 31  2  0  0  0  0
 25 32  1  0  0  0  0
 26 27  2  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 56  1  0  0  0  0
 32 35  2  0  0  0  0
 32 57  1  0  0  0  0
 34 36  2  0  0  0  0
 34 58  1  0  0  0  0
 35 36  1  0  0  0  0
 35 59  1  0  0  0  0
 36 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383445

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
824

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAACBUAAAHwAQAAAADCjBmBQwwIPAAACoAyVyVACCAAAlAgAIiIG4dNgIYLLAlbGUIQhglgDIyYcYiMCOQAAAAAAAACCAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-benzoyl-N-cyclopentyl-3-[4-(trifluoromethyl)phenyl]-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-benzoyl-N-cyclopentyl-3-[4-(trifluoromethyl)phenyl]-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-benzoyl-<I>N</I>-cyclopentyl-3-[4-(trifluoromethyl)phenyl]-2<I>H</I>-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-benzoyl-N-cyclopentyl-3-[4-(trifluoromethyl)phenyl]-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclopentyl-1-(phenylcarbonyl)-3-[4-(trifluoromethyl)phenyl]-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-benzoyl-N-cyclopentyl-3-[4-(trifluoromethyl)phenyl]-2H-quinoxaline-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H24F3N3O2/c29-28(30,31)20-16-14-18(15-17-20)24-25(26(35)32-21-10-4-5-11-21)34(23-13-7-6-12-22(23)33-24)27(36)19-8-2-1-3-9-19/h1-3,6-9,12-17,21,25H,4-5,10-11H2,(H,32,35)

> <PUBCHEM_IUPAC_INCHIKEY>
IKZMRMIVORYCGQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
491.18206150

> <PUBCHEM_MOLECULAR_FORMULA>
C28H24F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
491.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C1)NC(=O)C2C(=NC3=CC=CC=C3N2C(=O)C4=CC=CC=C4)C5=CC=C(C=C5)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)NC(=O)C2C(=NC3=CC=CC=C3N2C(=O)C4=CC=CC=C4)C5=CC=C(C=C5)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
491.18206150

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
14  15  3
17  18  8
17  21  8
18  22  8
19  23  8
19  24  8
21  26  8
22  27  8
23  28  8
24  29  8
25  31  8
25  32  8
26  27  8
28  30  8
29  30  8
31  34  8
32  35  8
34  36  8
35  36  8

$$$$