3560338
  -OEChem-05241315402D

 35 36  0     0  0  0  0  0  0999 V2000
    2.0000   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 24  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 23  2  3  0  0  0
 18 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3560338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
444

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4MYAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGwIAAAAADAKgmDIwCIAABACIAiDSCAACAAAgBQAIiAAACsgIJiKBMxiCMAAkwAEIqYeAwGAOAAACAACBAAAAAAQAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,6-dichlorophenyl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-(trifluoromethyl)phenyl]-2-propenoic acid (2,6-dichlorophenyl)methyl ester

> <PUBCHEM_IUPAC_NAME>
(2,6-dichlorophenyl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,6-bis(chloranyl)phenyl]methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-(trifluoromethyl)phenyl]acrylic acid (2,6-dichlorobenzyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11Cl2F3O2/c18-14-5-2-6-15(19)13(14)10-24-16(23)8-7-11-3-1-4-12(9-11)17(20,21)22/h1-9H,10H2

> <PUBCHEM_IUPAC_INCHIKEY>
JFADZDOFTIVKLY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
374.00882

> <PUBCHEM_MOLECULAR_FORMULA>
C17H11Cl2F3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
375.16925

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)C(F)(F)F)C=CC(=O)OCC2=C(C=CC=C2Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)C(F)(F)F)C=CC(=O)OCC2=C(C=CC=C2Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.00882

> <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>
1

> <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
10  14  8
13  17  8
14  17  8
15  20  8
16  21  8
18  23  1
20  22  8
21  22  8
8  15  8
8  16  8
9  12  8
9  13  8

$$$$