5504281
  -OEChem-04182405242D

 27 28  0     0  0  0  0  0  0999 V2000
    3.6180    3.3572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    3.5784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1816    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058    1.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -0.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    1.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -2.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    0.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -2.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    2.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -0.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -0.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -1.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768   -3.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -4.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168   -3.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 14  2  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 15 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5504281

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMYAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAAAAAAAAHwAUAAAADAyBgBACAAJQAACoAyVyVACAAAAgIgAgCAEQAFgIBBAAgQAAEAAAAAAIgQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z)-4,6-dimethyl-3-[3-(trifluoromethyl)-2H-isoxazol-5-ylidene]pyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3Z)-4,6-dimethyl-3-[3-(trifluoromethyl)-2H-isoxazol-5-ylidene]-2-pyridinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>Z</I>)-4,6-dimethyl-3-[3-(trifluoromethyl)-2<I>H</I>-1,2-oxazol-5-ylidene]pyridin-2-one

> <PUBCHEM_IUPAC_NAME>
(3Z)-4,6-dimethyl-3-[3-(trifluoromethyl)-2H-1,2-oxazol-5-ylidene]pyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3Z)-4,6-dimethyl-3-[3-(trifluoromethyl)-2H-1,2-oxazol-5-ylidene]pyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z)-4,6-dimethyl-3-[3-(trifluoromethyl)-3-isoxazolin-5-ylidene]-2-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9F3N2O2/c1-5-3-6(2)15-10(17)9(5)7-4-8(16-18-7)11(12,13)14/h3-4,16H,1-2H3/b9-7-

> <PUBCHEM_IUPAC_INCHIKEY>
SBCMLHXJKQZPFC-CLFYSBASSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
258.06161202

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9F3N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
258.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NC(=O)C1=C2C=C(NO2)C(F)(F)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC\1=CC(=NC(=O)/C1=C\2/C=C(NO2)C(F)(F)F)C

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.06161202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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

$$$$