56588129
  -OEChem-05042418062D

 56 57  0     0  0  0  0  0  0999 V2000
    3.4677    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2367    5.8333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    4.4672    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2367    4.1012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    9.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4688    4.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6028    6.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    5.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    4.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    4.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    6.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867    7.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677    5.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    4.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    8.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    8.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    7.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    9.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    8.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    9.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   10.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7367    4.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6028    5.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180    4.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    6.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493    5.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    6.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    7.7074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322    6.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794    5.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    5.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    4.4872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    3.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    2.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    3.1717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    7.3995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   10.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   10.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    9.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591   10.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405   10.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0057    5.2772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6 32  1  0  0  0  0
  6 56  1  0  0  0  0
  7 32  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  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 26  1  0  0  0  0
 21 46  1  0  0  0  0
 22 27  2  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 28  1  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 29  2  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588129

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
481

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwAACAAADQzBnh43npcMFgCoAyTzbACCiC0xMKAJ2CA+XJiMbqLEuRuUMChswBPI6CewwOAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23FN2O.C2HF3O2/c1-15(2)21-20(17-8-10-18(22)11-9-17)23-14-24(21)13-12-16-6-4-5-7-19(16)25-3;3-2(4,5)1(6)7/h4-11,14-15H,12-13H2,1-3H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
DCIXUIFDPHYTSF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
452.17230528

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24F4N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
452.4

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

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

> <PUBCHEM_CACTVS_TPSA>
64.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.17230528

> <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  26  8
22  27  8
23  25  8
24  28  8
25  28  8
26  29  8
27  29  8
8  10  8
8  15  8
9  13  8
9  15  8

$$$$