2832878
  -OEChem-05261302152D

 34 35  0     1  0  0  0  0  0999 V2000
    6.9556    0.6567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    2.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3100    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1466   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247   -0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    0.8489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858   -1.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3769   -1.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2413   -0.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2832878

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
399

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMcBAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAGwQACAAADESE2BCwAYAAAgiMAqBSAAADAIAkCBBIiBkACMgIJjagFRCAcQAk4AEomYeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,4,5,5-tetrafluoro-3-hydroxy-3-phenyl-1-(2-thienyl)pentan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
4,4,5,5-tetrafluoro-3-hydroxy-3-phenyl-1-thiophen-2-yl-1-pentanone

> <PUBCHEM_IUPAC_NAME>
4,4,5,5-tetrafluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylpentan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,4,5,5-tetrakis(fluoranyl)-3-oxidanyl-3-phenyl-1-thiophen-2-yl-pentan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,4,5,5-tetrafluoro-3-hydroxy-3-phenyl-1-(2-thienyl)pentan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12F4O2S/c16-13(17)15(18,19)14(21,10-5-2-1-3-6-10)9-11(20)12-7-4-8-22-12/h1-8,13,21H,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
NQEQEWWIEDXSKV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
332.049414

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12F4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
332.313193

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(CC(=O)C2=CC=CS2)(C(C(F)F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CC(=O)C2=CC=CS2)(C(C(F)F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
65.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.049414

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  16  8
1  22  8
11  14  8
11  15  8
14  17  8
15  18  8
16  20  8
17  19  8
18  19  8
20  21  8
21  22  8
8  10  3

$$$$