154926
  -OEChem-05052407382D

 42 41  0     0  0  0  0  0  0999 V2000
    9.7942   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2942   -2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942   -0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  2  0  0  0  0
  2 15  2  0  0  0  0
  2 20  1  0  0  0  0
  5 25  1  0  0  0  0
  5 29  1  0  0  0  0
  6 26  1  0  0  0  0
  6 30  1  0  0  0  0
  7 23  1  0  0  0  0
  7 35  1  0  0  0  0
  8 24  1  0  0  0  0
  8 36  1  0  0  0  0
  9 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 17 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  0  0  0  0
 20 22  1  0  0  0  0
 20 26  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 37  1  0  0  0  0
 29 38  1  0  0  0  0
 29 39  1  0  0  0  0
 30 40  1  0  0  0  0
 30 41  1  0  0  0  0
 30 42  1  0  0  0  0
M  CHG  4   3   1   4   1  10  -1  11  -1
M  END
> <PUBCHEM_COMPOUND_CID>
154926

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
676

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPDBgAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgQACAAADASA2AIyB4AABgKIAqBSAHBCCEAkIAAAiBsGCMgMJzaGNBqAcWAl4BUIuYeI7OzOIIAAiAAIIABBAAEQABBAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfonato-benzoyl)-2-methoxy-benzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;4-hydroxy-5-[(2-hydroxy-4-methoxy-5-sulfonatophenyl)-oxomethyl]-2-methoxybenzenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfonatobenzoyl)-2-methoxybenzenesulfonate

> <PUBCHEM_IUPAC_NAME>
disodium;4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfonatobenzoyl)-2-methoxybenzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;2-methoxy-5-(4-methoxy-2-oxidanyl-5-sulfonato-phenyl)carbonyl-4-oxidanyl-benzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfonato-benzoyl)-2-methoxy-besylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O11S2.2Na/c1-25-11-5-9(16)7(3-13(11)27(19,20)21)15(18)8-4-14(28(22,23)24)12(26-2)6-10(8)17;;/h3-6,16-17H,1-2H3,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
QDCHWIWENYCPIL-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
477.96164211

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12Na2O11S2

> <PUBCHEM_MOLECULAR_WEIGHT>
478.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C(=C1)O)C(=O)C2=CC(=C(C=C2O)OC)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C(=C1)O)C(=O)C2=CC(=C(C=C2O)OC)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
207

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.96164211

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
16  21  8
16  23  8
17  22  8
17  24  8
19  21  8
19  25  8
20  22  8
20  26  8
23  27  8
24  28  8
25  27  8
26  28  8

$$$$