53300694
  -OEChem-04252405452D

 79 84  0     0  0  0  0  0  0999 V2000
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   14.3288    7.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53300694

> <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/sYAAAAAAAAAAAAAAAAAAAWAAAAA8eMGCAAAAAFix9AAAHwAQCAAADCjBnhQzyLPIEgCoAyTyXACCgCQhEiAImCA4dJiIYOLA0ZGUIAholgLIyCcQgMAOQAAAQAACACCAAACAAAQAQAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHIKEY>
YZTVECAFAQRQKL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
639.24572439

> <PUBCHEM_MOLECULAR_FORMULA>
C36H32F3N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
639.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=CC=C1)N=C(C(=N2)C3=CC=C(C=C3)CN4CCC(CC4)N5C6=CC=CC=C6NC5=O)C7=CC=CC=C7.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=CC=C1)N=C(C(=N2)C3=CC=C(C=C3)CN4CCC(CC4)N5C6=CC=CC=C6NC5=O)C7=CC=CC=C7.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  40  8
37  41  8
38  43  8
39  44  8
40  41  8
43  45  8
44  45  8
8  18  8
8  19  8
9  19  8
9  20  8

$$$$