Mrv1572004111620042D          

 19 19  0  0  0  0            999 V2000
    2.5006   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.4750    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.4750    0.0000 O   0  0  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
M  END
> <DATABASE_ID>
DB09333

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C=NC1=C(I)C=C(I)C(CCC(O)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)

> <INCHI_KEY>
YQNFBOJPTAXAKV-UHFFFAOYSA-N

> <FORMULA>
C12H13I3N2O2

> <MOLECULAR_WEIGHT>
597.961

> <EXACT_MASS>
597.81111

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
40.232829260324706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3-{[(dimethylamino)methylidene]amino}-2,4,6-triiodophenyl)propanoic acid

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.4028894464952644

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9857010540379192

> <JCHEM_PKA_STRONGEST_BASIC>
4.155761856904471

> <JCHEM_POLAR_SURFACE_AREA>
52.900000000000006

> <JCHEM_REFRACTIVITY>
104.90850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ipodate sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09333

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Iopodic acid

> <SYNONYMS>
Ipodate

> <PRODUCTS>
Oragrafin Sodium 0.5gm

> <SALTS>
Ipodate calcium; Ipodate sodium

$$$$