67509791
  -OEChem-04262400142D

 51 52  0     1  0  0  0  0  0999 V2000
   12.3923    2.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263    3.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263    1.6340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 47  1  0  0  0  0
  9 23  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  2  0  0  0  0
 14 36  1  0  0  0  0
 15 21  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67509791

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
557

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHwAQAAAADSzhmhY/tpLIFACoAjN3dACCiCk1IiAJ2KE+bNiMJnLEvZuGOSjs1xPI6ae0wLAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-methylpropanoylamino)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-methyl-1-oxopropyl)amino]-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-methylpropanoylamino)-<I>N</I>-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-(2-methylpropanoylamino)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-methylpropanoylamino)-N-[1-[3-[2,2,2-tris(fluoranyl)ethoxy]phenyl]ethyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(isobutyrylamino)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22F3N3O3/c1-12(2)18(27)26-17-10-15(7-8-24-17)19(28)25-13(3)14-5-4-6-16(9-14)29-11-20(21,22)23/h4-10,12-13H,11H2,1-3H3,(H,25,28)(H,24,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
HKVHDZNVIMVDGK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
409.16132606

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22F3N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
409.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)NC1=NC=CC(=C1)C(=O)NC(C)C2=CC(=CC=C2)OCC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)NC1=NC=CC(=C1)C(=O)NC(C)C2=CC(=CC=C2)OCC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
80.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.16132606

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  12  3
11  13  8
11  14  8
13  17  8
14  19  8
17  20  8
18  22  8
18  26  8
19  20  8
22  23  8
26  27  8
9  23  8
9  27  8

$$$$