43079
  -OEChem-04262407212D

 38 40  0     0  0  0  0  0  0999 V2000
    6.6962    3.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    1.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43079

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6IYAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHwAAAAAADATBmBQyAIMAAACIAqBWQAACAAAgAAAIiAEIAMgIIDKAFRCAIAAggAAIiMcIiMCOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]-4-pyridinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one

> <PUBCHEM_IUPAC_NAME>
1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]-4-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YWBVHLJPRPCRSD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
329.10274856

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14F3NO

> <PUBCHEM_MOLECULAR_WEIGHT>
329.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C(=O)C(=C1)C2=CC(=CC=C2)C(F)(F)F)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C(=O)C(=C1)C2=CC(=CC=C2)C(F)(F)F)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.10274856

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  19  8
12  20  8
13  15  8
14  18  8
15  17  8
17  18  8
19  22  8
20  23  8
22  24  8
23  24  8
5  10  8
5  11  8
6  10  8
6  9  8
7  11  8
7  9  8
8  13  8
8  14  8

$$$$