71012795
  -OEChem-04252409442D

 27 27  0     1  0  0  0  0  0999 V2000
    6.8671    3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71012795

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAACAAADBSgmBIwCIAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIuYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2,2-difluoro-1-(fluoromethyl)ethoxy]carbonylbenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[oxo(1,1,3-trifluoropropan-2-yloxy)methyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1,1,3-trifluoropropan-2-yloxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-(1,1,3-trifluoropropan-2-yloxycarbonyl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1,1,3-tris(fluoranyl)propan-2-yloxycarbonyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2,2-difluoro-1-(fluoromethyl)ethoxy]carbonylbenzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9F3O4/c12-5-8(9(13)14)18-11(17)7-4-2-1-3-6(7)10(15)16/h1-4,8-9H,5H2,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
ATOQRNRBKRLMLI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
262.04529325

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9F3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
262.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)O)C(=O)OC(CF)C(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)O)C(=O)OC(CF)C(F)F

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.04529325

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  12  8
11  14  8
12  15  8
14  16  8
15  17  8
16  17  8
8  10  3

$$$$