42628139
  -OEChem-05142414472D

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   10.8116   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6193   -2.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7359    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4681    1.4362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    3.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
42628139

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
894

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQBAAAAAAAAAAAAAAAAAAAAAAAA0YMGCAAAAAACRVAAAGwQACAAADASg2AowD4AABgqIAqDSCHBCCAAkKBAIiBkGCMgMJjKkNRqCeSCkwBEouYeLyPCOwAAAgAAcAACAAAEAADgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2-benzyloxy-4-fluoro-phenyl)-9,10,10-trioxo-thioxanthene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxo-1-thioxanthenecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-(4-fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(4-fluoranyl-2-phenylmethoxy-phenyl)-9,10,10-tris(oxidanylidene)thioxanthene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(2-benzoxy-4-fluoro-phenyl)-9,10,10-triketo-thioxanthene-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H17FO6S/c28-18-10-12-19(22(14-18)34-15-16-5-2-1-3-6-16)17-9-11-20-24(13-17)35(32,33)23-8-4-7-21(27(30)31)25(23)26(20)29/h1-14H,15H2,(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
PZAZRIWNVPMDGR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
488.07298759

> <PUBCHEM_MOLECULAR_FORMULA>
C27H17FO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
488.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)COC2=C(C=CC(=C2)F)C3=CC4=C(C=C3)C(=O)C5=C(C=CC=C5S4(=O)=O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)COC2=C(C=CC(=C2)F)C3=CC4=C(C=C3)C(=O)C5=C(C=CC=C5S4(=O)=O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.07298759

> <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  12  8
10  18  8
11  16  8
12  17  8
14  15  8
15  19  8
16  19  8
17  21  8
18  22  8
20  23  8
20  24  8
21  22  8
23  26  8
24  27  8
26  28  8
27  28  8
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8
9  11  8
9  14  8

$$$$