6282
 OpenBabel05082101102D

 46 47  0  0  0  0  0  0  0  0999 V2000
    3.2320    0.0896    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.7065   -2.3862    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704    2.4154    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6334    4.1090    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.8845   -4.1090    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -3.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5231   -0.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -3.1962    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9408    3.1574    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8964   -2.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5165   -1.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    3.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    1.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5390   -0.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369   -0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254   -1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591    0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201   -1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9420    0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518    1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   -0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    1.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722   -2.2449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    0.5919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5838    0.5462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -0.2705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1952    0.7127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7763    0.0055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    2.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 30  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  2  0  0  0  0
  5 31  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  2  0  0  0  0
  6 32  1  0  0  0  0
  9 19  1  0  0  0  0
  9 24  1  0  0  0  0
 10 24  2  0  0  0  0
 11 37  1  0  0  0  0
 11 45  1  0  0  0  0
 12 38  1  0  0  0  0
 12 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 25 33  2  0  0  0  0
 26 31  1  0  0  0  0
 26 39  1  0  0  0  0
 27 32  1  0  0  0  0
 27 40  1  0  0  0  0
 28 35  2  0  0  0  0
 28 41  1  0  0  0  0
 29 36  2  0  0  0  0
 29 42  1  0  0  0  0
 30 34  2  0  0  0  0
 31 37  2  0  0  0  0
 32 38  2  0  0  0  0
 33 34  1  0  0  0  0
 35 37  1  0  0  0  0
 35 43  1  0  0  0  0
 36 38  1  0  0  0  0
 36 44  1  0  0  0  0
M  CHG  4   7   1   8   1  13  -1  14  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
6282

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
994

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4PDBgHAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAEgBUAAAGgRACAABrESA2AAwD4AABgKIAiDSCHBCAEAkIAQIiBsGCOgIJjKCNRqCcQAkwBEIuxeK6PyOogAEkAAwoAFEAAkgAGFAAgAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonato-phenyl)-3-oxo-isobenzofuran-1-yl]benzenesulfonate

>  <PUBCHEM_IUPAC_CAS_NAME>
disodium;2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonatophenyl)-3-oxo-1-isobenzofuranyl]benzenesulfonate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonatophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate

>  <PUBCHEM_IUPAC_NAME>
disodium;2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonatophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;2-oxidanyl-5-[4,5,6,7-tetrakis(bromanyl)-3-oxidanylidene-1-(4-oxidanyl-3-sulfonato-phenyl)-2-benzofuran-1-yl]benzenesulfonate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonato-phenyl)-3-keto-phthalan-1-yl]besylate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H10Br4O10S2.2Na/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);;/q;2*+1/p-2

>  <PUBCHEM_IUPAC_INCHIKEY>
GHAFORRTMVIXHS-UHFFFAOYSA-L

>  <PUBCHEM_EXACT_MASS>
837.60468

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H8Br4Na2O10S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
838

>  <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.[Na+].[Na+]

>  <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.[Na+].[Na+]

>  <PUBCHEM_CACTVS_TPSA>
198

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
833.60878

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
38

>  <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>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
20  23  8
20  25  8
21  26  8
21  28  8
22  27  8
22  29  8
23  30  8
25  33  8
26  31  8
27  32  8
28  35  8
29  36  8
30  34  8
31  37  8
32  38  8
33  34  8
35  37  8
36  38  8

$$$$
