9807070
  -OEChem-04242422262D

 56 59  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
    7.1962   -1.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962   -0.6488    0.0000 C   0  0  2  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
    6.3301   -2.1488    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  1  0  0  0  0  0  0  0  0  0
    6.3301   -3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6488    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
    8.9282   -3.6488    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
    5.4641   -3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.7320    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8512    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
    7.7331   -1.9588    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
    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
    9.5388   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -3.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -3.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1 31  1  0  0  0  0
  2 35  1  0  0  0  0
  3 35  1  0  0  0  0
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  7 36  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
 16  9  1  1  0  0  0
 21  9  1  1  0  0  0
 10 37  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 25  2  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  1  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
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 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 26  1  0  0  0  0
 21 46  1  0  0  0  0
 22 27  1  0  0  0  0
 22 47  1  0  0  0  0
 23 28  2  0  0  0  0
 23 48  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
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 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 31  2  0  0  0  0
 27 52  1  0  0  0  0
 28 31  1  0  0  0  0
 28 53  1  0  0  0  0
 29 32  1  0  0  0  0
 29 54  1  0  0  0  0
 30 33  2  0  0  0  0
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 32 34  2  0  0  0  0
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 34 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9807070

> <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>
AAADceB7scAAAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAAABQAAAHwAIAAAADDzxmB8zCIMABACqAiJiNACCAAEgAAAIiAAYDIgaZiKAsRm3MAhkwAGcqAeQwOAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[[(2<I>R</I>,3<I>S</I>)-2-[(1<I>R</I>)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazol-3-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19F7N4O3/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/h2-5,8-10,12,19-20H,6-7,11H2,1H3/t12-,19+,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NLYKDVVWGQZEED-OITMNORJSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
532.13453762

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19F7N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
532.4

> <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)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NC(=O)N=N3)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
75.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
532.13453762

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  19  5
19  22  8
19  23  8
22  27  8
23  28  8
24  29  8
24  30  8
27  31  8
28  31  8
29  32  8
30  33  8
32  34  8
33  34  8
16  9  5
21  9  5

$$$$