16760239
  -OEChem-05072414102D

 28 28  0     0  0  0  0  0  0999 V2000
    3.0000   -4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.5000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  3  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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  CHG  2   7   1  19  -1
M  END
> <PUBCHEM_COMPOUND_CID>
16760239

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAQCAAADAyBmBAywILAAgCYAqRSQACCAAAhIgAIiACAZMkIICLAkZGEIAhgkABIyEcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-4-hydroxy-3-isocyano-4-[4-(trifluoromethyl)anilino]but-3-en-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-hydroxy-3-isocyano-4-[4-(trifluoromethyl)anilino]-3-buten-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-4-hydroxy-3-isocyano-4-[4-(trifluoromethyl)anilino]but-3-en-2-one

> <PUBCHEM_IUPAC_NAME>
(E)-4-hydroxy-3-isocyano-4-[4-(trifluoromethyl)anilino]but-3-en-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-isocyano-4-oxidanyl-4-[[4-(trifluoromethyl)phenyl]amino]but-3-en-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-hydroxy-3-isocyano-4-[4-(trifluoromethyl)anilino]but-3-en-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H9F3N2O2/c1-7(18)10(16-2)11(19)17-9-5-3-8(4-6-9)12(13,14)15/h3-6,17,19H,1H3/b11-10+

> <PUBCHEM_IUPAC_INCHIKEY>
BAINAPWBQPFONH-ZHACJKMWSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
270.06161202

> <PUBCHEM_MOLECULAR_FORMULA>
C12H9F3N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
270.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C(=C(NC1=CC=C(C=C1)C(F)(F)F)O)[N+]#[C-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)/C(=C(/NC1=CC=C(C=C1)C(F)(F)F)\O)/[N+]#[C-]

> <PUBCHEM_CACTVS_TPSA>
53.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.06161202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
8  10  8
8  11  8
9  12  8
9  13  8

$$$$