73864
  -OEChem-05221319462D

 33 34  0     0  0  0  0  0  0999 V2000
    6.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5001   -0.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.8661    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.0000    0.0000 C   0  0  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
    3.1340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 33  1  0  0  0  0
  8 23  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 21  2  0  0  0  0
 17 27  1  0  0  0  0
 18 22  2  0  0  0  0
 18 28  1  0  0  0  0
 19 23  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73864

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMcAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGwAACAAADgSAmBAwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwPAPoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2,2,2-trifluoro-1-(4-hydroxyphenyl)-1-(trifluoromethyl)ethyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol

> <PUBCHEM_IUPAC_NAME>
4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-(4-hydroxyphenyl)propan-2-yl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2,2,2-trifluoro-1-(4-hydroxyphenyl)-1-(trifluoromethyl)ethyl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H

> <PUBCHEM_IUPAC_INCHIKEY>
ZFVMWEVVKGLCIJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
336.058499

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10F6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
336.229119

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.058499

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  16  8
11  15  8
11  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  22  8
21  23  8

$$$$