44410542
  -OEChem-04202406422D

 48 51  0     0  0  0  0  0  0999 V2000
    5.7436    0.5087    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923   -4.4846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3602   -1.7122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2737    4.4846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2737   -1.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0058   -1.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000   -2.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398   -0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4077   -0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2737    0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4077   -1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138    0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6077   -1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138   -1.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397   -0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397   -1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4077    1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397    1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4077    2.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397    2.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4075   -1.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5209   -2.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6767    0.2946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8708    1.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8708    3.2946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6767    3.2946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
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  2 15  1  0  0  0  0
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  8 22  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
44410542

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
822

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4McBAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAGwQACAAADESA2BgwD4AABgiIAiDSCAACCAAgKBAIiBgGCMgMJiKkMRqCeiCkwBEouQeAwOAOgIAAgAAIAAABAAEAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-fluorophenyl)-6-[3-fluoro-5-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]sulfanyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]thio]-4-(4-fluorophenyl)-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanyl-4-(4-fluorophenyl)chromen-2-one

> <PUBCHEM_IUPAC_NAME>
6-[3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanyl-4-(4-fluorophenyl)chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[3-fluoranyl-5-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]sulfanyl-4-(4-fluorophenyl)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-fluorophenyl)-6-[[3-fluoro-5-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]thio]coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H12F8O3S/c25-14-3-1-12(2-4-14)18-11-21(33)35-20-6-5-16(10-19(18)20)36-17-8-13(7-15(26)9-17)22(34,23(27,28)29)24(30,31)32/h1-11,34H

> <PUBCHEM_IUPAC_INCHIKEY>
QKMNIOZVBCUHRZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
532.03794071

> <PUBCHEM_MOLECULAR_FORMULA>
C24H12F8O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
532.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=CC(=O)OC3=C2C=C(C=C3)SC4=CC(=CC(=C4)F)C(C(F)(F)F)(C(F)(F)F)O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=CC(=O)OC3=C2C=C(C=C3)SC4=CC(=CC(=C4)F)C(C(F)(F)F)(C(F)(F)F)O)F

> <PUBCHEM_CACTVS_TPSA>
71.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
532.03794071

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
11  25  8
11  31  8
14  17  8
14  18  8
17  19  8
18  22  8
19  23  8
20  21  8
20  25  8
20  26  8
21  30  8
22  23  8
24  26  8
24  28  8
25  29  8
27  32  8
27  33  8
28  29  8
30  31  8
32  34  8
33  35  8
34  36  8
35  36  8

$$$$