Mrv1572011271516082D          

 21 21  0  0  0  0            999 V2000
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6187    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8562    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6187    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 12  1  0  0  0  0
  3  2  1  0  0  0  0
  2 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  2  0  0  0  0
  4  9  1  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09346

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C(C)=O)C1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C12H11I3N2O4/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)

> <INCHI_KEY>
GGGDNPWHMNJRFN-UHFFFAOYSA-N

> <FORMULA>
C12H11I3N2O4

> <MOLECULAR_WEIGHT>
627.943

> <EXACT_MASS>
627.78529

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
39.933347222846706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzoic acid

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.7571489623333334

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.13898438173849

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.163155274865334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8989699821147625

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
106.24359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metrizoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09346

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Metrizoic acid

> <SYNONYMS>
Metrizoic acid

> <SALTS>
Calcium metrizoate; Meglumine metrizoate; Metrizoate magnesium; Metrizoate sodium

$$$$