Mrv1652312081619472D          

 43 42  0  0  0  0            999 V2000
    0.7469    2.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469    2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    1.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    1.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    0.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469    0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    0.8438    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -0.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254   -0.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109    0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325   -1.6313    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -0.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   -1.6313    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4614    0.8437    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.5161    2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5161    1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2306    1.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8016    1.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8016    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5161    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5161   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8016   -0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727    0.7268    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727   -0.9232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727   -1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437   -0.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8016   -1.7482    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.2306   -0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2306   -1.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450   -0.5107    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2306    0.7268    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614   -2.4563    0.0000 Ca  0  2  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  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  6 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 29 38  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  CHG  3  20  -1  41  -1  43   2
M  END
> <DATABASE_ID>
DBSALT001368

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C12H11I3N2O4.Ca/c2*1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;/h2*1-3H3,(H,16,18)(H,20,21);/q;;+2/p-2

> <INCHI_KEY>
PPUUBZDQNSSJDN-UHFFFAOYSA-L

> <FORMULA>
C24H20CaI6N4O8

> <MOLECULAR_WEIGHT>
1293.949

> <EXACT_MASS>
1293.51752

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
39.668938970783714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis(3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzoate)

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.7571489623333334

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.138984381738487

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.163155274865334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8989699821147616

> <JCHEM_POLAR_SURFACE_AREA>
89.54

> <JCHEM_REFRACTIVITY>
117.08070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzoate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001368

> <NAME>
Calcium metrizoate

> <DRUG_DRUGBANK_ID>
DB09346

> <DRUG_NAME>
Metrizoic acid

> <CAS_NUMBER>
20828-80-2

> <UNII>
1I3Z5LHR6P

$$$$