8272
  -OEChem-05132409272D

 39 42  0     0  0  0  0  0  0999 V2000
    5.4044    2.6995    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8404   -2.1021    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    1.6348    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.4843    1.3437    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.2971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -2.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -3.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    3.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6571   -0.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730   -0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    0.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413    1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -1.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339    1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2541   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0760    0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    2.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9775    0.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177    0.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475    0.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0062   -1.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    3.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0206   -0.7786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 38  1  0  0  0  0
 10 29  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 30  1  0  0  0  0
 17 23  1  0  0  0  0
 17 31  1  0  0  0  0
 18 26  1  0  0  0  0
 18 32  1  0  0  0  0
 19 27  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 25  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8272

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
662

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OABAHAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAEgBUAAAGgRACAABrESA2AAwB4AAAgKAAiBCAHBCAEAgIAQIiBgECKgIJiKCERKAcAAkwBEImheA4PQOoAAAEAAkBABAAAAgAEgIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-phenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1&lambda;<SUP>6</SUP>-benzoxathiol-3-yl]phenol

> <PUBCHEM_IUPAC_NAME>
2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-1,1-bis(oxidanylidene)-2,1lambda6-benzoxathiol-3-yl]-2,6-bis(bromanyl)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-phenyl)-1,1-diketo-2,1lambda6-benzoxathiol-3-yl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H

> <PUBCHEM_IUPAC_INCHIKEY>
UDSAIICHUKSCKT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.8

> <PUBCHEM_EXACT_MASS>
669.69415

> <PUBCHEM_MOLECULAR_FORMULA>
C19H10Br4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
670.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)Br)O)Br)C4=CC(=C(C(=C4)Br)O)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)Br)O)Br)C4=CC(=C(C(=C4)Br)O)Br

> <PUBCHEM_CACTVS_TPSA>
92.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
665.69824

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
12  13  8
12  16  8
13  17  8
14  18  8
14  20  8
15  19  8
15  21  8
16  22  8
17  23  8
18  26  8
19  27  8
20  24  8
21  25  8
22  23  8
24  28  8
25  29  8
26  28  8
27  29  8

$$$$