53300696
  -OEChem-04252405502D

 79 84  0     0  0  0  0  0  0999 V2000
    4.5254    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6407   14.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   10.9931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   13.9931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960   15.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    8.4931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    6.4931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   12.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300   12.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620   12.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300   11.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620   11.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960    9.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2007   14.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5913   14.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5300    9.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792   14.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5579   16.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    8.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    9.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8471   15.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5364   16.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    7.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    9.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9319    7.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    6.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    7.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    6.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    6.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    8.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53300696

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
929

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/sYAAAAAAAAAAAAAAAAAAAWAAAAA8eMGCAAAAAFix9AAAHwAQCAAADCjBnhQzyLPIEgCoAyTyXACCgCQhEiAImCA4dJiIYOLA0ZGUIAholgLIyCcQgMAOSAAAQAAAACCQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[1-[[4-(6-methyl-3-phenyl-quinoxalin-2-yl)phenyl]methyl]-4-piperidyl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[1-[[4-(6-methyl-3-phenyl-2-quinoxalinyl)phenyl]methyl]-4-piperidinyl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1<I>H</I>-benzimidazol-2-one;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
3-[1-[[4-(6-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[1-[[4-(6-methyl-3-phenyl-quinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[1-[4-(6-methyl-3-phenyl-quinoxalin-2-yl)benzyl]-4-piperidyl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H31N5O.C2HF3O2/c1-23-11-16-28-30(21-23)36-32(25-7-3-2-4-8-25)33(35-28)26-14-12-24(13-15-26)22-38-19-17-27(18-20-38)39-31-10-6-5-9-29(31)37-34(39)40;3-2(4,5)1(6)7/h2-16,21,27H,17-20,22H2,1H3,(H,37,40);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
PNQWLJSLHBEBJU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
639.24572439

> <PUBCHEM_MOLECULAR_FORMULA>
C36H32F3N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
639.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)CN5CCC(CC5)N6C7=CC=CC=C7NC6=O.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)CN5CCC(CC5)N6C7=CC=CC=C7NC6=O.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
98.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
639.24572439

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

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

$$$$