70033504
  -OEChem-04192413192D

 44 46  0     0  0  0  0  0  0999 V2000
    8.0622    1.1900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.1900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    0.1900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 34  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  2  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70033504

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABwAAAHwAQAAAADAjBnhQ8wJLIEACoAzV3VACCgCAxAiAI2KE4ZJgIIPLAlZGEIAhglADIyAcciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18F3N3O/c20-19(21,22)15-5-1-2-6-16(15)25-17(26)12-14-4-3-9-24-18(14)13-7-10-23-11-8-13/h1-7,9,23H,8,10-12H2,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
BGVWQKDQLAPILP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
361.14019669

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18F3N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNCC=C1C2=C(C=CC=N2)CC(=O)NC3=CC=CC=C3C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNCC=C1C2=C(C=CC=N2)CC(=O)NC3=CC=CC=C3C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.14019669

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
12  14  8
14  16  8
16  18  8
18  20  8
19  21  8
19  22  8
21  23  8
22  25  8
23  26  8
25  26  8
6  12  8
6  20  8

$$$$