21202078
  -OEChem-05092413172D

 59 62  0     1  0  0  0  0  0999 V2000
    4.0981    3.3022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.6682    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    5.0342    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6682    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.3022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.0342    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3714   -4.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3318    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.7078   -3.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8988   -4.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8769   -5.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8318    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -0.8318    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942   -1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -4.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -2.4144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -1.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -0.9395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -0.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -3.2241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -3.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    4.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.1933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.1933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 36  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 37  1  0  0  0  0
  6 37  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 35  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 23  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  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
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  2  0  0  0  0
 22 49  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 31  2  0  0  0  0
 25 50  1  0  0  0  0
 26 31  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 36  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 37  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21202078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
819

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7scAAAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAAABQAAAHwAIAAAADCjxmBcxCIMABACqAiJiNACCAAEgAAAIiAAYDIgaZiKAsRm3MAhkwAGcqAeQwOAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[[2-[[3,5-bis(2,2,2-trifluoroethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-1,2,4-triazol-3-one

> <PUBCHEM_IUPAC_NAME>
5-[[2-[[3,5-bis(2,2,2-trifluoroethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-1,2,4-triazol-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[2-[[3,5-bis[2,2,2-tris(fluoranyl)ethyl]phenyl]methoxy]-3-phenyl-morpholin-4-yl]methyl]-1,2,4-triazol-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[2-[3,5-bis(2,2,2-trifluoroethyl)benzyl]oxy-3-phenyl-morpholino]methyl]-1,2,4-triazol-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22F6N4O3/c25-23(26,27)11-15-8-16(12-24(28,29)30)10-17(9-15)14-37-21-20(18-4-2-1-3-5-18)34(6-7-36-21)13-19-31-22(35)33-32-19/h1-5,8-10,20-21H,6-7,11-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
NGKFHOKFXJEKSF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
528.15960955

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22F6N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
528.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC(C(N1CC2=NC(=O)N=N2)C3=CC=CC=C3)OCC4=CC(=CC(=C4)CC(F)(F)F)CC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC(C(N1CC2=NC(=O)N=N2)C3=CC=CC=C3)OCC4=CC(=CC(=C4)CC(F)(F)F)CC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
75.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
528.15960955

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
14  18  3
18  21  8
18  22  8
21  25  8
22  26  8
24  27  8
24  28  8
25  31  8
26  31  8
27  29  8
28  30  8
29  32  8
30  32  8
15  8  3

$$$$