Mrv1572004221606552D          

 21 20  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  4  0  0  0
 15 10  2  0  0  0  0
 16  3  2  0  0  0  0
 16  9  1  4  0  0  0
 17  3  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 11  1  0  0  0  0
M  CHG  2  17  -1  21   1
M  END
> <DATABASE_ID>
DBSALT001421

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CN=C(O)C1=C(I)C(C(O)=O)=C(I)C(N=C(C)[O-])=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C11H9I3N2O4.Na/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20;/h1-2H3,(H,15,18)(H,16,17)(H,19,20);/q;+1/p-1

> <INCHI_KEY>
WCIMWHNSWLLELS-UHFFFAOYSA-M

> <FORMULA>
C11H8I3N2NaO4

> <MOLECULAR_WEIGHT>
635.898

> <EXACT_MASS>
635.75159

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
38.749289033164104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium N-[3-carboxy-2,4,6-triiodo-5-(methyl-C-hydroxycarbonimidoyl)phenyl]ethanecarboximidate

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.3619263440019465

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.4842635221605365

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.452554041060891

> <JCHEM_PKA_STRONGEST_BASIC>
3.458990169452137

> <JCHEM_POLAR_SURFACE_AREA>
105.31000000000002

> <JCHEM_REFRACTIVITY>
114.06690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium N-[3-carboxy-2,4,6-triiodo-5-(methyl-C-hydroxycarbonimidoyl)phenyl]ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001421

> <NAME>
Iothalamate sodium

> <DRUG_DRUGBANK_ID>
DB09133

> <DRUG_NAME>
Iothalamic acid

> <CAS_NUMBER>
1225-20-3

> <UNII>
KDN276D83N

$$$$