Mrv1572004111620062D          

 39 38  0  0  0  0            999 V2000
   -6.2424    2.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    2.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845   -1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5279   -0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5279    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990   -0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135   -1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5279   -0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990   -0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135   -2.1156    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424    0.3593    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845    0.3593    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    1.1843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5279    2.4218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -2.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411   -0.8781    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2424   -2.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135   -2.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279   -1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135    1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135   -0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135    2.1156    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424   -0.3593    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845   -0.3593    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135   -1.1843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279   -2.4218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    0.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    2.1156    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5266   -0.4656    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  2  0  0  0  0
 16 12  1  4  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  6  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
 23 22  1  0  0  0  0
 26 22  1  0  0  0  0
 27 24  2  0  0  0  0
 27 26  1  0  0  0  0
 28 24  1  0  0  0  0
 29 23  1  0  0  0  0
 30 26  2  0  0  0  0
 31 28  2  0  0  0  0
 31 30  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 30  1  0  0  0  0
 35 25  2  0  0  0  0
 35 31  1  4  0  0  0
 36 20  1  0  0  0  0
 36 21  1  0  0  0  0
 36 25  1  0  0  0  0
 37 29  2  0  0  0  0
 38 29  1  0  0  0  0
M  CHG  3  19  -1  38  -1  39   2
M  END
> <DATABASE_ID>
DBSALT001319

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].CN(C)C=NC1=C(I)C=C(I)C(CCC([O-])=O)=C1I.CN(C)C=NC1=C(I)C=C(I)C(CCC([O-])=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/2C12H13I3N2O2.Ca/c2*1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;/h2*5-6H,3-4H2,1-2H3,(H,18,19);/q;;+2/p-2

> <INCHI_KEY>
HVZGHKKROPCBDE-UHFFFAOYSA-L

> <FORMULA>
C24H24CaI6N4O4

> <MOLECULAR_WEIGHT>
1233.985

> <EXACT_MASS>
1233.56917

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
39.78657110947239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis(3-(3-{[(dimethylamino)methylidene]amino}-2,4,6-triiodophenyl)propanoate)

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.4028894464952644

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9857010540379192

> <JCHEM_PKA_STRONGEST_BASIC>
4.155761856904471

> <JCHEM_POLAR_SURFACE_AREA>
55.730000000000004

> <JCHEM_REFRACTIVITY>
115.74560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(3-(3-{[(dimethylamino)methylidene]amino}-2,4,6-triiodophenyl)propanoate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001319

> <NAME>
Ipodate calcium

> <DRUG_DRUGBANK_ID>
DB09333

> <DRUG_NAME>
Iopodic acid

> <CAS_NUMBER>
1151-11-7

> <UNII>
50S7W5M9ZZ

$$$$