53300717
  -OEChem-05102418092D

 62 63  0     0  0  0  0  0  0999 V2000
   11.0252    5.9365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6592    4.5705    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0252    4.2044    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
   13.2573    5.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3913    6.5705    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
    6.5043    6.0679    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
    5.0888    7.4679    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
    7.4553    5.7589    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
    4.6821    8.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1985    6.4280    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
    3.6876    8.4859    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
    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
    3.1350    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808    9.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631   10.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686   10.2085    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
   11.5252    5.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3913    5.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4700    4.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    5.0171    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
    6.7953    6.6153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157    6.4496    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
    5.5195    7.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    7.8146    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
    7.1642    5.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9439    5.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6133    5.9673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6592    6.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7836    6.8888    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
    3.3231    7.9843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865    9.1256    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
    3.1350    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642    9.4643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276   10.6056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164   10.7749    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
   13.7942    5.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 21  1  0  0  0  0
  4 31  1  0  0  0  0
  5 33  1  0  0  0  0
  5 62  1  0  0  0  0
  6 33  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
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 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 18  1  0  0  0  0
 14 40  1  0  0  0  0
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 15 19  1  0  0  0  0
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 17 20  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
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 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53300717

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwAACAAADAzBnhY3npcMFgCoAyTzbAACiC0xMKAJ2AA+WIiMbiLEuRuUMCAswBPI6CewwOAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28N2O.C2HF3O2/c1-3-4-13-22-21(17-19-10-6-5-7-11-19)24-18-25(22)16-15-20-12-8-9-14-23(20)26-2;3-2(4,5)1(6)7/h5-12,14,18H,3-4,13,15-17H2,1-2H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
PYWOCHWXUJJEOG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
462.21302728

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29F3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
462.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=C(N=CN1CCC2=CC=CC=C2OC)CC3=CC=CC=C3.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=C(N=CN1CCC2=CC=CC=C2OC)CC3=CC=CC=C3.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
64.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.21302728

> <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>
18  21  8
18  22  8
19  23  8
19  24  8
21  25  8
22  26  8
23  28  8
24  29  8
25  27  8
26  27  8
28  30  8
29  30  8
7  16  8
7  9  8
8  12  8
8  16  8
9  12  8

$$$$