24817717
  -OEChem-05042411182D

 52 55  0     0  0  0  0  0  0999 V2000
    2.2212   -4.8794    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4826    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -4.6582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0046    2.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8707   -1.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0559   -2.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736   -2.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0046   -0.1206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0341   -2.6151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6027    3.3794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0046    1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1386    1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8707    1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1386    0.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8707    0.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0046   -1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1386   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8707    3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2251   -1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8707    4.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5559   -1.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7367    2.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614   -1.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7367    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6027    4.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -2.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -3.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -1.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -4.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4677    2.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266    1.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5280    1.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4812    1.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    1.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5280    0.4871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266   -0.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827   -0.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4812    0.4871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0962   -0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3337    4.6894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7367    2.2594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323   -1.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0042   -1.5806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7367    5.4995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1397    4.6894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -3.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   -1.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -2.2831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -0.9725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 22  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 31  2  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24817717

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAAB8AAAHwAEAAAADBzhnhY8hpMYFACpA7V3VgaCiCA3YiAo2CH/bNoPZvrEtZ+XOajmxhna6ce/1BIOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(3-pyridyloxy)-1-piperidyl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]isoxazol-3-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(3-pyridinyloxy)-1-piperidinyl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-3-isoxazolyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-pyridin-3-yloxypiperidin-1-yl)-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(4-pyridin-3-yloxypiperidin-1-yl)-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-pyridin-3-yloxypiperidin-1-yl)-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(3-pyridyloxy)piperidino]-[5-[[3-(trifluoromethyl)phenoxy]methyl]isoxazol-3-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20F3N3O4/c23-22(24,25)15-3-1-4-17(11-15)30-14-19-12-20(27-32-19)21(29)28-9-6-16(7-10-28)31-18-5-2-8-26-13-18/h1-5,8,11-13,16H,6-7,9-10,14H2

> <PUBCHEM_IUPAC_INCHIKEY>
WFQCNFVRHZBMQZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
447.14059061

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20F3N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
447.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1OC2=CN=CC=C2)C(=O)C3=NOC(=C3)COC4=CC=CC(=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1OC2=CN=CC=C2)C(=O)C3=NOC(=C3)COC4=CC=CC(=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
77.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.14059061

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  8
10  25  8
17  19  8
18  20  8
18  22  8
19  21  8
20  24  8
24  25  8
26  27  8
26  29  8
27  28  8
28  30  8
29  31  8
30  31  8
6  21  8
6  9  8
9  17  8

$$$$