Mrv1909 08282015442D          

 23 22  0  0  0  0            999 V2000
    0.2959   -2.2503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266   -1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273   -2.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -1.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -2.6769    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4266   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -2.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -0.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    1.3385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    2.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236    0.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    0.9049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5229    2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249    1.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249    2.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    2.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    2.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -0.5057    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 21  2  0  0  0  0
  6  8  2  0  0  0  0
M  CHG  3   5  -1  16  -1  23   2
M  END
> <DATABASE_ID>
DB15793

> <DATABASE_NAME>
drugbank

> <SMILES>
[Zn++].OC1=CC=C(C=C1)S([O-])(=O)=O.OC1=CC=C(C=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
ZNVKGUVDRSSWHV-UHFFFAOYSA-L

> <FORMULA>
C12H10O8S2Zn

> <MOLECULAR_WEIGHT>
411.7

> <EXACT_MASS>
409.910852

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0131737051010672

> <JCHEM_AVERAGE_POLARIZABILITY>
14.871821963271376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) bis(4-hydroxybenzene-1-sulfonate)

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.8505872109999998

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.874532767164643

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5869717901177323

> <JCHEM_PKA_STRONGEST_BASIC>
-6.104132629957409

> <JCHEM_POLAR_SURFACE_AREA>
77.43

> <JCHEM_REFRACTIVITY>
37.539699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15793

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Zinc phenolsulfonate

> <SYNONYMS>
p-hydroxybenzenesulfonic acid zinc salt; Phenozin; Zinc p-phenolsulfonate; Zinc p-phenolsulphonate; Zinc paraphenolsulfonate; Zinc paraphenolsulphonate; Zinc phenolsulfonate; Zinc phenolsulphonate; Zinc sulfocarbolate

> <PRODUCTS>
Diaret Tab; Diarex Tab; Racord Two 7; Racord Two No 10; Racord Two No 8; Racord Two No 9; Sil Trax Plus No 10; Sil Trax Plus No 8; Sil Trax Plus No 9; Siltrax Plus 7

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