Mrv1652305251723432D          

 22 22  0  0  0  0            999 V2000
    2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8562    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2687    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6812    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.5062    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  2  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 21 14  1  0  0  0  0
M  CHG  2  18  -1  22   1
M  END
> <DATABASE_ID>
DBSALT002405

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].OC(=O)CC1=CC(I)=C(OC2=CC(I)=C([O-])C=C2)C(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9I3O4.Na/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20;/h1-4,6,18H,5H2,(H,19,20);/q;+1/p-1

> <INCHI_KEY>
BBBAIWCYEJXUMH-UHFFFAOYSA-M

> <FORMULA>
C14H8I3NaO4

> <MOLECULAR_WEIGHT>
643.917

> <EXACT_MASS>
643.74544

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
40.15919471603257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2-iodobenzen-1-olate

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
5.594549401666666

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.544367461930534

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3093042853108923

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7358795255316806

> <JCHEM_POLAR_SURFACE_AREA>
69.59

> <JCHEM_REFRACTIVITY>
116.22510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2-iodobenzenolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002405

> <NAME>
Tiratricol sodium

> <DRUG_DRUGBANK_ID>
DB03604

> <DRUG_NAME>
Tiratricol

> <CAS_NUMBER>
1477-04-9

> <UNII>
3HK9045D54

$$$$