54695991
  -OEChem-04242420032D

 32 33  0     0  0  0  0  0  0999 V2000
    2.0000    1.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -4.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -2.4510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1830    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
    5.4641   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1830    0.0000 C   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
    6.3301   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3170    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
    4.5981    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6830    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
    3.1215    0.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54695991

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMYAGAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHwIACAAADAbBmDQwAIMAAgCIAiFWUACCAAAgJwAIiAEIAsgIJDKBkxCEIAAghgCImQcYiICOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1-(2,2,2-trifluoroethyl)pyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1-(2,2,2-trifluoroethyl)-2-pyridinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1-(2,2,2-trifluoroethyl)pyridin-2-one

> <PUBCHEM_IUPAC_NAME>
3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1-(2,2,2-trifluoroethyl)pyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2,4-dichlorophenyl)methyl]-4-oxidanyl-1-[2,2,2-tris(fluoranyl)ethyl]pyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2,4-dichlorobenzyl)-4-hydroxy-1-(2,2,2-trifluoroethyl)-2-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10Cl2F3NO2/c15-9-2-1-8(11(16)6-9)5-10-12(21)3-4-20(13(10)22)7-14(17,18)19/h1-4,6,21H,5,7H2

> <PUBCHEM_IUPAC_INCHIKEY>
UNEGKJOMTTVNJB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
351.0040684

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10Cl2F3NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
352.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1Cl)Cl)CC2=C(C=CN(C2=O)CC(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1Cl)Cl)CC2=C(C=CN(C2=O)CC(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.0040684

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
13  18  8
13  19  8
14  16  8
15  16  8
18  20  8
19  21  8
20  22  8
21  22  8
8  11  8
8  15  8
9  11  8
9  14  8

$$$$