56588052
  -OEChem-04242423562D

 80 85  0     0  0  0  0  0  0999 V2000
   13.1925    7.6774    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8264    6.3114    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1925    5.9454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7718    4.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4245    6.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5585    8.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    4.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319    3.0980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   10.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   12.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    5.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    6.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    6.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    7.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    7.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    8.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3409    4.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    4.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    9.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    3.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    8.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659   10.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6197    2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    9.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   10.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   10.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6142    2.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   10.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8007    0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7952    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   11.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   10.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   12.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   11.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   10.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   13.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   11.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   12.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   10.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   11.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   13.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659   12.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659   13.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6925    6.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5585    7.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9950    5.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    6.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538    5.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100    5.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0085    6.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538    7.7194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    7.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0085    7.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100    7.7194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1425    8.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440    9.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9306    4.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6675    2.5964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    8.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028   10.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    8.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   11.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5963    1.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8664    2.9599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5486    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8186    1.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1597    0.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    9.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   13.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   11.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   12.7914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.3039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   14.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028   11.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028   13.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9615    7.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 47  1  0  0  0  0
  2 47  1  0  0  0  0
  3 47  1  0  0  0  0
  4 19  2  0  0  0  0
  5 48  1  0  0  0  0
  5 80  1  0  0  0  0
  6 48  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 61  1  0  0  0  0
 10 30  2  0  0  0  0
 10 35  1  0  0  0  0
 11 34  2  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 49  1  0  0  0  0
 13 15  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 16  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 20  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 21  2  0  0  0  0
 18 60  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 62  1  0  0  0  0
 23 26  2  0  0  0  0
 23 63  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 66  1  0  0  0  0
 29 32  2  0  0  0  0
 29 67  1  0  0  0  0
 30 34  1  0  0  0  0
 31 33  2  0  0  0  0
 31 68  1  0  0  0  0
 32 33  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
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 39 44  1  0  0  0  0
 39 72  1  0  0  0  0
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 41 43  1  0  0  0  0
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 42 43  2  0  0  0  0
 42 75  1  0  0  0  0
 43 76  1  0  0  0  0
 44 46  2  0  0  0  0
 44 77  1  0  0  0  0
 45 46  1  0  0  0  0
 45 78  1  0  0  0  0
 46 79  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588052

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
978

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/sYAAAAAAAAAAAAAAAAAAAQAAAAA8eMGCAAAAAACx9AAAHwAQCAAADCjBnhQxyLPIEgCoAyT2XACCgCQhEiAImCA4dJiIYOLA0ZGUIAhohgLIyAcQgMAOQAAAAAAAACCAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-phenyl-3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]-4-piperidyl]-1H-imidazol-2-one;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-phenyl-3-[1-[[4-(3-phenyl-2-quinoxalinyl)phenyl]methyl]-4-piperidinyl]-1H-imidazol-2-one;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-phenyl-3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1<I>H</I>-imidazol-2-one;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
5-phenyl-3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-2-one;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-phenyl-3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-2-one;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-phenyl-1-[1-[4-(3-phenylquinoxalin-2-yl)benzyl]-4-piperidyl]-4-imidazolin-2-one;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H31N5O.C2HF3O2/c41-35-38-32(26-9-3-1-4-10-26)24-40(35)29-19-21-39(22-20-29)23-25-15-17-28(18-16-25)34-33(27-11-5-2-6-12-27)36-30-13-7-8-14-31(30)37-34;3-2(4,5)1(6)7/h1-18,24,29H,19-23H2,(H,38,41);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
FPFSDXJRYHFWMT-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
651.24572439

> <PUBCHEM_MOLECULAR_FORMULA>
C37H32F3N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
651.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1N2C=C(NC2=O)C3=CC=CC=C3)CC4=CC=C(C=C4)C5=NC6=CC=CC=C6N=C5C7=CC=CC=C7.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1N2C=C(NC2=O)C3=CC=CC=C3)CC4=CC=C(C=C4)C5=NC6=CC=CC=C6N=C5C7=CC=CC=C7.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
98.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
651.24572439

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  8
10  35  8
11  34  8
11  37  8
18  21  8
20  22  8
20  23  8
22  25  8
23  26  8
24  28  8
24  29  8
25  27  8
26  27  8
28  31  8
29  32  8
30  34  8
31  33  8
32  33  8
35  37  8
35  38  8
36  39  8
36  40  8
37  41  8
38  42  8
39  44  8
40  45  8
41  43  8
42  43  8
44  46  8
45  46  8
8  18  8
8  19  8
9  19  8
9  21  8

$$$$