70958255
  -OEChem-05102419142D

 30 30  0     1  0  0  0  0  0999 V2000
    5.6350    2.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    2.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    1.2010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    0.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    0.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  8 21  1  0  0  0  0
  8 30  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70958255

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOcAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAACAAADBSgmBIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIuYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2,2-difluoro-1-(trifluoromethyl)propoxy]carbonylbenzoic acid

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2,2-difluoro-1-(trifluoromethyl)propoxy]carbonylbenzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H9F5O4/c1-11(13,14)10(12(15,16)17)21-9(20)7-5-3-2-4-6(7)8(18)19/h2-5,10H,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
ZQNHLFRQIYAULU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
312.04209957

> <PUBCHEM_MOLECULAR_FORMULA>
C12H9F5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
312.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C(F)(F)F)OC(=O)C1=CC=CC=C1C(=O)O)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(C(F)(F)F)OC(=O)C1=CC=CC=C1C(=O)O)(F)F

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.04209957

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  11  3
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8

$$$$