56588134
  -OEChem-05092410522D

 56 57  0     0  0  0  0  0  0999 V2000
    6.8707    0.6200    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2772    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    5.6433    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    3.9112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7352    8.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1028    5.1588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    4.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937    4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5150    5.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6028    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9217    6.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1028    5.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995    4.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348    2.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6028    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3339    7.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407    8.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7367    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4688    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    7.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1529    9.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516    8.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7367    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4688    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584    9.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6028    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1419    9.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9716    4.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    6.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843    5.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4357    6.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3524    7.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672    5.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5144    5.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6388    4.9828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847    4.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283    3.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    2.3142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2412    2.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    7.0195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1998    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0057    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050    9.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    8.3301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0057    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    9.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6028    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083    9.3699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3941   10.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5755    9.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  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
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 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>
56588134

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
489

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwBACAABrQzBnhY3npcMFgCoAyTzbACCiC0xMKQJ2CA+XLiMbqLEuRuUMChswBPI6jewwOAOAAAAEAAIAAAAAAAgABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3-bromophenyl)-5-isopropyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propan-2-ylimidazole;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propan-2-ylimidazole;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
4-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propan-2-ylimidazole;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-propan-2-yl-imidazole;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-bromophenyl)-5-isopropyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23BrN2O.C2HF3O2/c1-15(2)21-20(17-8-6-9-18(22)13-17)23-14-24(21)12-11-16-7-4-5-10-19(16)25-3;3-2(4,5)1(6)7/h4-10,13-15H,11-12H2,1-3H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
LSCUDRSVABRWIE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
512.09224

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24BrF3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
513.3

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

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

> <PUBCHEM_CACTVS_TPSA>
64.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
512.09224

> <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

$$$$