31391
 OpenBabel05082101102D

 33 32  0  0  0  0  0  0  0  0999 V2000
    3.8660    0.8450    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.6550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.3450    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8660    1.8450    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  2  0  0  0  0
  3 13  1  0  0  0  0
  4 22  1  0  0  0  0
  4 32  1  0  0  0  0
  5 23  1  0  0  0  0
  5 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 21  2  0  0  0  0
 17 27  1  0  0  0  0
 18 22  2  0  0  0  0
 18 28  1  0  0  0  0
 19 23  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  1  0  0  0  0
 21 31  1  0  0  0  0
M  CHG  3   1   2   6  -1   7  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
31391

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
194

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPABgAAACAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgQACAAACASA0AAwB4AAAgKAACBCAHBCAEAgIAAIiBgGCIgIJiKCERKAcAAkwBEImAeAQAAAAIAAAAAAAAABAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
zinc;4-hydroxybenzenesulfonate

>  <PUBCHEM_IUPAC_CAS_NAME>
zinc;4-hydroxybenzenesulfonate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
zinc;4-hydroxybenzenesulfonate

>  <PUBCHEM_IUPAC_NAME>
zinc;4-hydroxybenzenesulfonate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
zinc;4-oxidanylbenzenesulfonate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
zinc;4-hydroxybesylate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C6H6O4S.Zn/c2*7-5-1-3-6(4-2-5)11(8,9)10;/h2*1-4,7H,(H,8,9,10);/q;;+2/p-2

>  <PUBCHEM_IUPAC_INCHIKEY>
ZNVKGUVDRSSWHV-UHFFFAOYSA-L

>  <PUBCHEM_EXACT_MASS>
409.910851

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H10O8S2Zn

>  <PUBCHEM_MOLECULAR_WEIGHT>
411.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1O)S(=O)(=O)[O-].C1=CC(=CC=C1O)S(=O)(=O)[O-].[Zn+2]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1O)S(=O)(=O)[O-].C1=CC(=CC=C1O)S(=O)(=O)[O-].[Zn+2]

>  <PUBCHEM_CACTVS_TPSA>
172

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.910851

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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>
12  14  8
12  16  8
13  15  8
13  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  22  8
21  23  8

$$$$
