53300836
  -OEChem-05092415262D

 58 58  0     0  0  0  0  0  0999 V2000
    4.6681    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9002    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.4860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   11.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   10.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611    9.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5043   10.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010   11.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4553   10.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920   10.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888   11.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1985   10.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821   12.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1495   10.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4700    9.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    9.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7953   10.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157   10.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    7.9034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    8.5937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1642    9.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9439    9.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    8.5686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    7.8784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    9.8822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195   11.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028   12.1806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895   11.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7099   11.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2485   12.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299   13.3138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   12.4953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9579    9.8954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7392   10.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3411   11.0747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    6.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    5.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5 29  1  0  0  0  0
  5 58  1  0  0  0  0
  6 29  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  2  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53300836

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
381

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwAACAAADAzBnhY3npcMFgCoAyTzbAACiC0xMKAJ2AA+WIiMbiLEuRuUMCAswBPI6CewwKAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28N2O.C2HF3O2/c1-4-6-7-11-18-17(5-2)20-15-21(18)14-13-16-10-8-9-12-19(16)22-3;3-2(4,5)1(6)7/h8-10,12,15H,4-7,11,13-14H2,1-3H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
GWKMECMXQASUJB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
414.21302728

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29F3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=C(N=CN1CCC2=CC=CC=C2OC)CC.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=C(N=CN1CCC2=CC=CC=C2OC)CC.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
64.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.21302728

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
19  22  8
19  23  8
22  24  8
23  25  8
24  26  8
25  26  8
7  16  8
7  9  8
8  13  8
8  16  8
9  13  8

$$$$