60196364
  -OEChem-05221302052D

 62 65  0     1  0  0  0  0  0999 V2000
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    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
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    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
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    3.1951    2.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60196364

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

> <PUBCHEM_IUPAC_NAME>
5-[[(2R,3S)-2-[(1R)-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-[[(2R,3S)-2-[(1R)-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-[[(2R,3S)-2-[(1R)-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/t12-,13?,17?,19+,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RRFQFDMDZFLXRY-GTQYJQEFSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
538.181488

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25F7N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
538.458422

> <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>
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)C4CCC(CC4)F

> <PUBCHEM_CACTVS_TPSA>
75.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
538.181488

> <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>
16  39  6
28  30  8
28  31  8
30  32  8
31  33  8
32  35  8
33  35  8
19  9  5
26  9  5

$$$$