Mrv1909 09142017432D          

 26 24  0  0  0  0            999 V2000
   -2.5266   -0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491   -1.2134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571   -1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -0.8557    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7491   -0.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491   -1.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098   -0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571   -1.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098    0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    0.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770   -0.8646    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6925   -1.2125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -0.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -1.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098   -0.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -1.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    1.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1847   -0.8425    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.1341    1.8476    0.0000 O   0  0  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>
DBSALT003025

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[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.H2O/c2*7-4-1-2-5(8)6(3-4)12(9,10)11;;/h2*1-3,7-8H,(H,9,10,11);;1H2/q;;+2;/p-2

> <INCHI_KEY>
JMTQBGBMQZPWCS-UHFFFAOYSA-L

> <FORMULA>
C12H12CaO11S2

> <MOLECULAR_WEIGHT>
436.42

> <EXACT_MASS>
435.9446945

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <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) hydrate

> <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>
DBSALT003025

> <NAME>
Calcium dobesilate monohydrate

> <DRUG_DRUGBANK_ID>
DB13529

> <DRUG_NAME>
Dobesilic acid

> <CAS_NUMBER>
117552-78-0

> <UNII>
M0ROX9374L

$$$$