24818907
  -OEChem-06191307192D

 50 52  0     0  0  0  0  0  0999 V2000
   11.8736    4.9829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8736    3.9829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8736    3.9829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1415    0.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3620   -0.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3739   -3.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916   -2.7376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -2.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6928   -0.8536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848   -3.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7861   -2.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -4.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -4.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1928   -1.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -4.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -1.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -3.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2755   -0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1710   -1.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1415   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0075    1.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8736    2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0075    2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8736    0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7396    2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7396    1.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8736    3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416   -4.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9864   -3.8012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480   -5.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -3.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -3.9193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369   -5.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054   -1.5642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393   -1.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7022   -2.2931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -2.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6317   -1.9265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3536   -0.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    0.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -4.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -5.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -5.2350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4706    2.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8736    0.3629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2765    2.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2765    1.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 23  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 25 30  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24818907

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHwAEAAAADAzhnhY+hpMYFACpA7V3VgKCiCA3IiAo2CH+bNoNZvrEtZ+WOajmxhnK6ce/1BIOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(5-ethyl-2-pyridyl)methyl]-N-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]isoxazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-3-isoxazolecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(5-ethyl-2-pyridyl)methyl]-N-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]isoxazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20F3N3O3/c1-3-14-7-8-16(25-11-14)12-27(2)20(28)19-10-18(30-26-19)13-29-17-6-4-5-15(9-17)21(22,23)24/h4-11H,3,12-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZBFOFLRDLIZQNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
419.145676

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20F3N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
419.39701

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CN=C(C=C1)CN(C)C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CN=C(C=C1)CN(C)C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.145676

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
11  14  8
12  17  8
12  19  8
14  17  8
16  21  8
20  21  8
24  26  8
24  27  8
25  26  8
25  28  8
27  29  8
28  29  8
5  20  8
5  9  8
8  11  8
8  19  8
9  16  8

$$$$