65565
  -OEChem-06191317402D

 63 66  0     0  0  0  0  0  0999 V2000
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    9.2195   -0.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7459    0.5583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
65565

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
751

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAEgBUAAAGgQACAAADUSA2AAyB4AAAgKAAiBCAHBCAEAgIAAIiBgGCIgIJiKCERKAcAAkwBEImAeA4PQO4AADAAAcAADAAAYAADgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-isopropyl-5-methyl-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenol

> <PUBCHEM_IUPAC_NAME>
4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-4-[3-(2-methyl-4-oxidanyl-5-propan-2-yl-phenyl)-1,1-bis(oxidanylidene)-2,1$l^{6}-benzoxathiol-3-yl]-2-propan-2-yl-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-1,1-diketo-2,1$l^{6}-benzoxathiol-3-yl]-2-isopropyl-5-methyl-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
PRZSXZWFJHEZBJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6

> <PUBCHEM_EXACT_MASS>
466.181395

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
466.5891

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O

> <PUBCHEM_CACTVS_TPSA>
92.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.181395

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
45

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  14  8
11  19  8
12  23  8
13  22  8
14  18  8
15  17  8
16  26  8
17  24  8
18  25  8
19  29  8
22  25  8
23  24  8
26  29  8
8  11  8
8  16  8
9  12  8
9  15  8

$$$$