56588138
  -OEChem-05042402072D

 59 60  0     0  0  0  0  0  0999 V2000
    9.1789    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4672    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    5.8333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    4.1012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3114    9.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6789    5.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9880    4.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4189    4.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3699    4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757    4.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0912    6.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1789    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979    7.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    4.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836    5.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789    5.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1789    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101    8.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3168    8.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9156    7.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7291    9.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    8.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345    9.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1789    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181   10.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303    3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7099    3.7313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150    5.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5772    6.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605    5.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0119    6.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9286    7.7074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331    5.2285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.4473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163    4.0492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4901    5.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    6.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2772    6.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0434    6.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5819    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    7.3995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9812   10.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5819    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112    8.7101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   10.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2845    9.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9703   10.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1517   10.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.2772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 21  1  0  0  0  0
  5 31  1  0  0  0  0
  6 33  1  0  0  0  0
  6 59  1  0  0  0  0
  7 33  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  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 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  2  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  1  0  0  0  0
 25 51  1  0  0  0  0
 26 30  2  0  0  0  0
 26 52  1  0  0  0  0
 27 30  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588138

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwBACAABrQzBnhY3npcMFgCoAyTzbACCiC0xMKQJ2CA+XLiMbqLEuRuUMChswBPI6jewwOAOAgAAAAAIAAAEAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25BrN2O.C2HF3O2/c1-16(2)14-20-22(18-8-10-19(23)11-9-18)24-15-25(20)13-12-17-6-4-5-7-21(17)26-3;3-2(4,5)1(6)7/h4-11,15-16H,12-14H2,1-3H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
FDIGMZOTVYAXMS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
526.10789

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26BrF3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
527.4

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

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

> <PUBCHEM_CACTVS_TPSA>
64.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
526.10789

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
11  14  8
19  22  8
19  23  8
20  21  8
20  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  30  8
27  30  8
28  29  8
8  11  8
8  18  8
9  14  8
9  18  8

$$$$