44410718
  -OEChem-05122403132D

 48 51  0     0  0  0  0  0  0999 V2000
    7.2692   -1.8217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -2.8417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -3.2025    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984   -0.1069    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377   -1.4743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401   -0.0299    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    1.1716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -2.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7993   -1.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5313   -1.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051   -1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   -2.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018   -0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371   -1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7993    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333   -1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3974   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0393   -1.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0393    0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7993    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6653   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6653   -1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6653    1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333    1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6653    2.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333    2.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7993    3.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395   -2.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   -0.0238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -0.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284   -2.6967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465   -2.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    0.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5975    0.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2023    0.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2023    1.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3963    1.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2023    3.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3963    3.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7993    3.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 39  1  0  0  0  0
 10 22  1  0  0  0  0
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 11 30  2  0  0  0  0
 12 13  1  0  0  0  0
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 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
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 32 34  2  0  0  0  0
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 34 47  1  0  0  0  0
 35 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44410718

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
792

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4McBAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAGwQACAAADESA2BgwD4AABgiIAiDSCAACCAAgKBAIiBgGCMgMJiKkMRqCeiCkwBEouQeAwOAOkAAAhAAIAAAgAAEIABAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H13F7O3S/c25-15-8-14(22(33,23(26,27)28)24(29,30)31)9-17(10-15)35-16-6-7-18-19(13-4-2-1-3-5-13)12-21(32)34-20(18)11-16/h1-12,33H

> <PUBCHEM_IUPAC_INCHIKEY>
QWUFMTBYPAMVOW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
514.04736258

> <PUBCHEM_MOLECULAR_FORMULA>
C24H13F7O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
514.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC(=O)OC3=C2C=CC(=C3)SC4=CC(=CC(=C4)F)C(C(F)(F)F)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC(=O)OC3=C2C=CC(=C3)SC4=CC(=CC(=C4)F)C(C(F)(F)F)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
71.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
514.04736258

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  22  8
10  30  8
13  16  8
13  17  8
16  18  8
17  21  8
18  23  8
19  20  8
19  22  8
19  26  8
20  29  8
21  23  8
22  25  8
24  25  8
24  28  8
26  28  8
27  31  8
27  32  8
29  30  8
31  33  8
32  34  8
33  35  8
34  35  8

$$$$