69706602
  -OEChem-04242406082D

 45 47  0     0  0  0  0  0  0999 V2000
    2.0000    5.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    5.4930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    3.7610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.8730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -3.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -2.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -4.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -4.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -4.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -4.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 20  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  0  0  0  0
  6 14  2  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 41  1  0  0  0  0
  8 22  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69706602

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABwAAAHwAQAAAADAjBnhQ8wJLIEAC4BzV3VACigCAxAiAI2KE4ZJgIoHLAlZGEIAhglADIyA8YicCegAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-cyano-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-pyridyl]-N-[3-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-cyano-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-pyridinyl]-N-[3-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-cyano-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-4-yl]-<I>N</I>-[3-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[3-cyano-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-cyano-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-4-yl]-N-[3-(trifluoromethyl)phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-cyano-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-pyridyl]-N-[3-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17F3N4O/c21-20(22,23)15-2-1-3-16(11-15)27-18(28)10-14-6-9-26-19(17(14)12-24)13-4-7-25-8-5-13/h1-4,6,9,11,25H,5,7-8,10H2,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
IDKFSLSZMAUVSX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
386.13544566

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17F3N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNCC=C1C2=NC=CC(=C2C#N)CC(=O)NC3=CC=CC(=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNCC=C1C2=NC=CC(=C2C#N)CC(=O)NC3=CC=CC(=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.13544566

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
14  15  8
15  16  8
16  18  8
18  19  8
21  23  8
21  25  8
23  24  8
24  26  8
25  27  8
26  27  8
6  14  8
6  19  8

$$$$