5345
 OpenBabel05082101102D

 46 49  0  0  0  0  0  0  0  0999 V2000
    3.2320    0.1041    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7619    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7619    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7619    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.7065   -2.3716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704    2.4300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -3.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5231   -0.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    2.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -3.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9408    3.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8964   -2.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5165   -1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    3.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    1.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5390   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369   -0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254   -1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591    0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9420    0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518    1.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722   -2.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    0.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5838    0.5607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -0.2560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1952    0.7272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    1.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7763    0.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    2.9791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9096   -3.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    3.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  5 14  2  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  2  0  0  0  0
  6 30  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 22  2  0  0  0  0
  9 35  1  0  0  0  0
  9 43  1  0  0  0  0
 10 36  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 26  1  0  0  0  0
 20 25  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 23 31  2  0  0  0  0
 24 29  1  0  0  0  0
 24 37  1  0  0  0  0
 25 30  1  0  0  0  0
 25 38  1  0  0  0  0
 26 33  2  0  0  0  0
 26 39  1  0  0  0  0
 27 34  2  0  0  0  0
 27 40  1  0  0  0  0
 28 32  2  0  0  0  0
 29 35  2  0  0  0  0
 30 36  2  0  0  0  0
 31 32  1  0  0  0  0
 33 35  1  0  0  0  0
 33 41  1  0  0  0  0
 34 36  1  0  0  0  0
 34 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5345

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1020

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4PABgHAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAEgBUAAAGgRACAABrESA2AAwD4AABoKIAiDSCHBCAEAkIAQIiBsGCOgIJjKCNRqCcQAkwBEIuxeK6PyOogAEkAAwoAFEAAkgAGFAAgAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfo-phenyl)-3-oxo-isobenzofuran-1-yl]benzenesulfonic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-1-isobenzofuranyl]benzenesulfonic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanyl-5-[4,5,6,7-tetrakis(bromanyl)-3-oxidanylidene-1-(4-oxidanyl-3-sulfo-phenyl)-2-benzofuran-1-yl]benzenesulfonic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfo-phenyl)-3-keto-phthalan-1-yl]besylic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)

>  <PUBCHEM_IUPAC_INCHIKEY>
OHTXTCNTQJFRIG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.2

>  <PUBCHEM_EXACT_MASS>
793.64079

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H10Br4O10S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
794

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O

>  <PUBCHEM_CACTVS_TPSA>
192

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
789.64489

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

$$$$
