56588135
  -OEChem-05072403592D

 56 57  0     0  0  0  0  0  0999 V2000
    9.6538    5.4274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2877    4.0614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6538    3.6954    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8858    4.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0198    6.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    6.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    5.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611    5.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    6.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920    5.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    4.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5043    6.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888    7.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    8.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833    7.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    9.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6711    8.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644    9.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1538    4.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0198    5.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322    6.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    5.5162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    4.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979    3.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755    4.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191    5.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9650    6.4828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    6.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    8.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355    6.7969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177    9.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    8.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    9.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4227    4.8714    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 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5 31  1  0  0  0  0
  5 56  1  0  0  0  0
  6 31  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  2  0  0  0  0
 24 48  1  0  0  0  0
 25 28  2  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588135

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwAACAAADQzBnhY3npcMFgCoAyTzbACCiC0xMKAJ2CA+XJiMbqLEuRuUMChswBPI6CewwOAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-isopropyl-1-[2-(2-methoxyphenyl)ethyl]-4-phenyl-imidazole;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(2-methoxyphenyl)ethyl]-4-phenyl-5-propan-2-ylimidazole;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(2-methoxyphenyl)ethyl]-4-phenyl-5-propan-2-ylimidazole;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
1-[2-(2-methoxyphenyl)ethyl]-4-phenyl-5-propan-2-ylimidazole;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(2-methoxyphenyl)ethyl]-4-phenyl-5-propan-2-yl-imidazole;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-isopropyl-1-[2-(2-methoxyphenyl)ethyl]-4-phenyl-imidazole;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O.C2HF3O2/c1-16(2)21-20(18-10-5-4-6-11-18)22-15-23(21)14-13-17-9-7-8-12-19(17)24-3;3-2(4,5)1(6)7/h4-12,15-16H,13-14H2,1-3H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
QJWLSSFUUCWECS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
434.18172715

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25F3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
434.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(N=CN1CCC2=CC=CC=C2OC)C3=CC=CC=C3.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(N=CN1CCC2=CC=CC=C2OC)C3=CC=CC=C3.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
64.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.18172715

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
17  21  8
17  22  8
18  19  8
18  20  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  27  8
25  28  8
26  28  8
7  14  8
7  9  8
8  12  8
8  14  8
9  12  8

$$$$