Mrv1902 03111915522D          

 21 20  0  0  0  0            999 V2000
    0.7145    2.4751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.4751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    2.7681    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.8509    0.0892    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  4   6  -1   7  -1  20   1  21   1
M  END
> <DATABASE_ID>
DBSALT002855

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[O-]C1=C(SC2=C([O-])C(Cl)=CC(Cl)=C2)C=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4O2S.2Na/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18;;/h1-4,17-18H;;/q;2*+1/p-2

> <INCHI_KEY>
FNYZFZRGBBCWBI-UHFFFAOYSA-L

> <FORMULA>
C12H4Cl4Na2O2S

> <MOLECULAR_WEIGHT>
400.0

> <EXACT_MASS>
397.8481499

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
30.65463630140266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 2,4-dichloro-6-[(3,5-dichloro-2-oxidophenyl)sulfanyl]benzen-1-olate

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
5.971043341666666

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.532974262311745

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.886164253814898

> <JCHEM_PKA_STRONGEST_BASIC>
-7.2322309612046505

> <JCHEM_POLAR_SURFACE_AREA>
46.12

> <JCHEM_REFRACTIVITY>
103.02369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nomifensine maleate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002855

> <NAME>
Bithionolate sodium

> <DRUG_DRUGBANK_ID>
DB04813

> <DRUG_NAME>
Bithionol

> <CAS_NUMBER>
6385-58-6

> <UNII>
66V0139H9A

$$$$