44410712
  -OEChem-04232411532D

 45 48  0     0  0  0  0  0  0999 V2000
    7.2692   -1.5911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -2.6111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -2.9719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984    0.1237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377   -1.2437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    0.2006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    1.4022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -2.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7993   -1.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2993    2.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5313   -1.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051   -1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -1.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018   -0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371   -1.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -0.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012   -1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3974   -0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7993    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333   -1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0393   -1.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0393    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333   -0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7993    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6653   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6653   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6083    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9903    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993    2.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395   -2.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    0.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284   -2.4662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    0.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465   -2.2216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    1.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5975    0.2659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2023    0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1980    1.8292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4006    1.8292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6637    3.4735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
 10 24  1  0  0  0  0
 10 31  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 18 36  1  0  0  0  0
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 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
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 32 43  1  0  0  0  0
 33 44  1  0  0  0  0
 34 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44410712

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
785

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OcBAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACB0AAAGwQACAAADESg2BowD4AABkiIAijSiAACCAAkKBAIiBkGCMgMJjKkNRqCeyCkwBEouYeI7PzOkAAAhAAIAAAgAAEIABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[3-fluoro-5-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]sulfanyl-4-(3-furyl)chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-[[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thio]-4-(3-furanyl)-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanyl-4-(furan-3-yl)chromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanyl-4-(furan-3-yl)chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[3-fluoranyl-5-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]sulfanyl-4-(furan-3-yl)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[[3-fluoro-5-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]thio]-4-(3-furyl)coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H11F7O4S/c23-13-5-12(20(31,21(24,25)26)22(27,28)29)6-15(7-13)34-14-1-2-16-17(11-3-4-32-10-11)9-19(30)33-18(16)8-14/h1-10,31H

> <PUBCHEM_IUPAC_INCHIKEY>
PUNOGAHUBMXANZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
504.02662714

> <PUBCHEM_MOLECULAR_FORMULA>
C22H11F7O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
504.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1SC3=CC(=CC(=C3)F)C(C(F)(F)F)(C(F)(F)F)O)OC(=O)C=C2C4=COC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1SC3=CC(=CC(=C3)F)C(C(F)(F)F)(C(F)(F)F)O)OC(=O)C=C2C4=COC=C4

> <PUBCHEM_CACTVS_TPSA>
85

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.02662714

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  24  8
10  31  8
11  33  8
11  34  8
14  17  8
14  18  8
17  19  8
18  21  8
19  22  8
20  23  8
20  24  8
20  27  8
21  22  8
23  30  8
24  26  8
25  26  8
25  28  8
27  28  8
29  32  8
29  33  8
30  31  8
32  34  8

$$$$