Mrv1572011271516432D          

 16 16  0  0  0  0            999 V2000
   -0.3705    0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    0.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834    0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   -0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    1.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -0.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834    2.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    0.7982    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -2.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370    0.7982    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -1.6995    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    2.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  5  6  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 12  9  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09347

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=C(I)C(C(O)=O)=C(I)C=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C9H6I3NO3/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)

> <INCHI_KEY>
GNOGSFBXBWBTIG-UHFFFAOYSA-N

> <FORMULA>
C9H6I3NO3

> <MOLECULAR_WEIGHT>
556.864

> <EXACT_MASS>
556.74818

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
33.43255047111906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetamido-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.655372526333333

> <ALOGPS_LOGS>
-4.00

> <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>
-4.530555343812342

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
88.26470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetrizoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09347

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Acetrizoic acid

> <SYNONYMS>
Acide acetrizoique; Urokonic acid

> <SALTS>
Acetrizoate sodium

$$$$