Mrv1572004221603242D          

 23 22  0  0  0  0            999 V2000
    3.5724   -1.2375    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
    2.8579   -1.6500    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
    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
    1.4289    0.8250    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
    1.4289   -1.6500    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    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
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 13  9  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  2  0  0  0  0
 19 14  1  4  0  0  0
 20 12  1  0  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
M  CHG  2  20  -1  23   1
M  END
> <DATABASE_ID>
DBSALT001341

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H18I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22);/q;+1/p-1

> <INCHI_KEY>
KTVKGXZZBQCBGD-UHFFFAOYSA-M

> <FORMULA>
C15H17I3NNaO3

> <MOLECULAR_WEIGHT>
663.008

> <EXACT_MASS>
662.82402

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
44.890049177958964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium N-[3-(2-carboxy-2-ethylethyl)-2,4,6-triiodophenyl]butanecarboximidate

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
6.940222698333333

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.616653791437688

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4414184612788343

> <JCHEM_PKA_STRONGEST_BASIC>
-0.33665949384139815

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
126.62590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium N-[3-(2-carboxy-2-ethylethyl)-2,4,6-triiodophenyl]butanecarboximidate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001341

> <NAME>
Tyropanoate sodium

> <DRUG_DRUGBANK_ID>
DB09340

> <DRUG_NAME>
Tyropanoic acid

> <CAS_NUMBER>
7246-21-1

> <UNII>
XRJ0P5FAYO

$$$$