Mrv1909 09142017432D          

 25 24  0  0  0  0            999 V2000
   -2.5265   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490   -0.7919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569   -0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -0.4342    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7490   -0.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490   -1.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569   -1.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669    1.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -0.4431    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6925   -0.7910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414   -0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -0.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -1.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -1.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096    0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    1.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846   -0.4210    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 23  1  0  0  0  0
  2  7  2  0  0  0  0
M  CHG  3   5  -1  13  -1  25   2
M  END
> <DATABASE_ID>
DBSALT002519

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C6H6O5S.Ca/c2*7-4-1-2-5(8)6(3-4)12(9,10)11;/h2*1-3,7-8H,(H,9,10,11);/q;;+2/p-2

> <INCHI_KEY>
QGNBTYAQAPLTMX-UHFFFAOYSA-L

> <FORMULA>
C12H10CaO10S2

> <MOLECULAR_WEIGHT>
418.4

> <EXACT_MASS>
417.9341298

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.002865002127996

> <JCHEM_AVERAGE_POLARIZABILITY>
15.664036381675702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis(2,5-dihydroxybenzene-1-sulfonate)

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.197021889333333

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.54169544920961

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.776088979723825

> <JCHEM_PKA_STRONGEST_BASIC>
-5.963743809778398

> <JCHEM_POLAR_SURFACE_AREA>
97.66

> <JCHEM_REFRACTIVITY>
39.5206

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002519

> <NAME>
Calcium dobesilate

> <DRUG_DRUGBANK_ID>
DB13529

> <DRUG_NAME>
Dobesilic acid

> <CAS_NUMBER>
20123-80-2

> <UNII>
5921X1560Q

$$$$