Mrv1572004221606062D          

 22 21  0  0  0  0            999 V2000
    0.0000    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
   -0.7145    2.0625    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
    1.4289    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
    0.0000    0.8250    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
    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   -1.2375    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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  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  9  1  0  0  0  0
 16  4  2  0  0  0  0
 16 10  1  4  0  0  0
 17  3  1  0  0  0  0
 17  5  1  0  0  0  0
 17 11  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  2  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
M  CHG  2  18  -1  22   1
M  END
> <DATABASE_ID>
DBSALT001367

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H11I3N2O4.Na/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;/h1-3H3,(H,16,18)(H,20,21);/q;+1/p-1

> <INCHI_KEY>
UKIYDXCFKFLIMU-UHFFFAOYSA-M

> <FORMULA>
C12H10I3N2NaO4

> <MOLECULAR_WEIGHT>
649.925

> <EXACT_MASS>
649.76724

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
39.84951665125185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.484605632666667

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.549063617953372

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8106458534838374

> <JCHEM_PKA_STRONGEST_BASIC>
-0.933999555944791

> <JCHEM_POLAR_SURFACE_AREA>
93.03

> <JCHEM_REFRACTIVITY>
117.54900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001367

> <NAME>
Metrizoate sodium

> <DRUG_DRUGBANK_ID>
DB09346

> <DRUG_NAME>
Metrizoic acid

> <CAS_NUMBER>
7225-61-8

> <UNII>
O65Q227UIC

$$$$