67510439
  -OEChem-04242400292D

 48 49  0     1  0  0  0  0  0999 V2000
   10.1603    1.6340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603    3.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5 16  2  0  0  0  0
  6 25  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  8 43  1  0  0  0  0
  9 22  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 23 27  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67510439

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHwAQAAAADCzhmhY/tpLIFACoAjN3dACCiCk1IiAJ2KE+bNiMJnLEvZuGOSjs1xPI6ae0wLAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20F3N3O3/c1-3-17(26)25-16-10-14(7-8-23-16)18(27)24-12(2)13-5-4-6-15(9-13)28-11-19(20,21)22/h4-10,12H,3,11H2,1-2H3,(H,24,27)(H,23,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
IIZUEUQUZZDYTI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
395.14567599

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20F3N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
395.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=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>
395.14567599

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  15  8
14  17  8
15  19  8
17  19  8
18  20  8
18  21  8
20  22  8
21  24  8
9  22  8
9  24  8

$$$$