Mrv1652312081619472D          

 17 16  0  0  0  0            999 V2000
    1.4289    3.3000    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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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   -0.0000    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
    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    1.2375    0.0000 I   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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  CHG  2  14  -1  17   1
M  END
> <DATABASE_ID>
DBSALT001380

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H6I3NO3.Na/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16;/h2H,1H3,(H,13,14)(H,15,16);/q;+1/p-1

> <INCHI_KEY>
UCPVOMHRDXMAIZ-UHFFFAOYSA-M

> <FORMULA>
C9H5I3NNaO3

> <MOLECULAR_WEIGHT>
578.846

> <EXACT_MASS>
578.73012

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
32.94248472523613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 3-acetamido-2,4,6-triiodobenzoate

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
3.655372526333333

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.284889338151194

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3266389031747585

> <JCHEM_PKA_STRONGEST_BASIC>
-4.530555343812344

> <JCHEM_POLAR_SURFACE_AREA>
69.23

> <JCHEM_REFRACTIVITY>
99.10180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3-acetamido-2,4,6-triiodobenzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001380

> <NAME>
Acetrizoate sodium

> <DRUG_DRUGBANK_ID>
DB09347

> <DRUG_NAME>
Acetrizoic acid

> <CAS_NUMBER>
129-63-5

> <UNII>
5GF4B2I1DD

$$$$