72679328
  -OEChem-05142401562D

 62 65  0     1  0  0  0  0  0999 V2000
    3.7320   -3.6488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.8512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.8512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.0148    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.7172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054   -3.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1488    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.8418   -3.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0327   -4.6433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109   -4.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.5981   -3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8626   -1.1738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.1738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -4.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -4.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.5662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -2.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671    0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010    2.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 36  1  0  0  0  0
  3 36  1  0  0  0  0
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  7 37  1  0  0  0  0
  8 19  1  0  0  0  0
  8 24  1  0  0  0  0
  9 19  1  0  0  0  0
  9 26  1  0  0  0  0
 10 34  2  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  1  0  0  0  0
 12 27  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 34  1  0  0  0  0
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 16 19  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
72679328

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
851

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7scAAAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAAABAAAAHwAIAAAADTzxmBczCIMABACqAiJiNAACAAEgAAAAiAAYCIgaZiKAsRi3MAAkwAGcqAeQwOAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorocyclohexyl)morpholin-4-yl]methyl]-1,2,4-triazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorocyclohexyl)-4-morpholinyl]methyl]-1,2,4-triazol-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorocyclohexyl)morpholin-4-yl]methyl]-1,2,4-triazol-3-one

> <PUBCHEM_IUPAC_NAME>
5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorocyclohexyl)morpholin-4-yl]methyl]-1,2,4-triazol-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluoranylcyclohexyl)morpholin-4-yl]methyl]-1,2,4-triazol-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorocyclohexyl)morpholino]methyl]-1,2,4-triazol-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h8-10,12-13,17,19-20H,2-7,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RRFQFDMDZFLXRY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
538.18148781

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25F7N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
538.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NC(=O)N=N3)C4CCC(CC4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NC(=O)N=N3)C4CCC(CC4)F

> <PUBCHEM_CACTVS_TPSA>
75.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
538.18148781

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  15  3
26  29  3
28  30  8
28  31  8
30  32  8
31  33  8
32  35  8
33  35  8
19  9  3

$$$$