56588125
  -OEChem-05052421072D

 59 60  0     0  0  0  0  0  0999 V2000
    9.8758    5.4274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5097    4.0614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8758    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
   12.1078    4.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2418    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
    5.7611    5.3988    0.0000 C   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
    5.9690    4.4206    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
    6.9201    4.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259    3.7515    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
    5.0888    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
    4.6821    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
    4.0010    2.1200    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
    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
    4.0010    1.1200    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
   10.3758    4.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2418    5.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807    5.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474    6.0127    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
    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
    6.7285    3.5220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5097    3.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1117    4.7013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    4.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    3.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407    3.2907    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
    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
    4.5380    2.4300    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
    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
    4.5380    0.8100    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
   12.6447    4.8714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 20  1  0  0  0  0
  4 30  1  0  0  0  0
  5 32  1  0  0  0  0
  5 59  1  0  0  0  0
  6 32  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  2  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 24 28  1  0  0  0  0
 24 50  1  0  0  0  0
 25 29  2  0  0  0  0
 25 51  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588125

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwAACAAADQzBnhY3npcMFgCoAyTzbACCiC0xMKAJ2CA+XJiMbqLEuRuUMChswBPI6CewwOAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(2-methoxyphenyl)ethyl]-5-(2-methylpropyl)-4-phenylimidazole;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(2-methoxyphenyl)ethyl]-5-(2-methylpropyl)-4-phenylimidazole;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
1-[2-(2-methoxyphenyl)ethyl]-5-(2-methylpropyl)-4-phenylimidazole;2,2,2-trifluoroacetic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N2O.C2HF3O2/c1-17(2)15-20-22(19-10-5-4-6-11-19)23-16-24(20)14-13-18-9-7-8-12-21(18)25-3;3-2(4,5)1(6)7/h4-12,16-17H,13-15H2,1-3H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
FXPLHUHAYZLQRD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
448.19737721

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27F3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
448.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=C(N=CN1CCC2=CC=CC=C2OC)C3=CC=CC=C3.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=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>
448.19737721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  13  8
18  21  8
18  22  8
19  20  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  29  8
27  28  8
7  10  8
7  17  8
8  13  8
8  17  8

$$$$