Mrv1572004111620102D          

 20 19  0  0  0  0            999 V2000
   -2.8578    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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
    0.7144   -1.2375    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    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
   -1.4289   -2.4750    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  2  0  0  0  0
 16 12  1  4  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  6  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
M  CHG  2  19  -1  20   1
M  END
> <DATABASE_ID>
DBSALT001318

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CN(C)C=NC1=C(I)C=C(I)C(CCC([O-])=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C12H13I3N2O2.Na/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;/h5-6H,3-4H2,1-2H3,(H,18,19);/q;+1/p-1

> <INCHI_KEY>
ZFHZUGUCWJVEQC-UHFFFAOYSA-M

> <FORMULA>
C12H12I3N2NaO2

> <MOLECULAR_WEIGHT>
619.943

> <EXACT_MASS>
619.79306

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
39.78657110947239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 3-(3-{[(dimethylamino)methylidene]amino}-2,4,6-triiodophenyl)propanoate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.4028894464952644

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9857010540379192

> <JCHEM_PKA_STRONGEST_BASIC>
4.155761856904471

> <JCHEM_POLAR_SURFACE_AREA>
55.730000000000004

> <JCHEM_REFRACTIVITY>
115.74560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3-(3-{[(dimethylamino)methylidene]amino}-2,4,6-triiodophenyl)propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001318

> <NAME>
Ipodate sodium

> <DRUG_DRUGBANK_ID>
DB09333

> <DRUG_NAME>
Iopodic acid

> <CAS_NUMBER>
1221-56-3

> <UNII>
F316LLW9WW

$$$$