Mrv1909 02242122222D          

 22 20  0  0  0  0            999 V2000
    0.0061    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058   -0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058    0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -0.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -0.4880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220   -0.4880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466   -0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382   -0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    2.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    1.1651    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    1.1610    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -1.3125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    0.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    0.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    2.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -1.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -2.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
 18  7  1  0  0  0  0
 19 11  1  0  0  0  0
 20 10  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003160

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H9I3N2O4.2H2O/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);2*1H2

> <INCHI_KEY>
JHQKUXXJPHSPOL-UHFFFAOYSA-N

> <FORMULA>
C11H13I3N2O6

> <MOLECULAR_WEIGHT>
649.946

> <EXACT_MASS>
649.79077

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000005929566332

> <JCHEM_AVERAGE_POLARIZABILITY>
38.5557728769805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-diacetamido-2,4,6-triiodobenzoic acid dihydrate

> <JCHEM_LOGP>
2.8930828936666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.841682571367873

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.167669970099123

> <JCHEM_PKA_STRONGEST_BASIC>
-4.240460823875686

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
103.12770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003160

> <NAME>
Diatrizoic acid dihydrate

> <DRUG_DRUGBANK_ID>
DB00271

> <DRUG_NAME>
Diatrizoate

> <CAS_NUMBER>
50978-11-5

> <UNII>
408463F217

$$$$