Mrv1652312051605432D          

 36 35  0  0  0  0            999 V2000
   -2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    1.2375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.2375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -1.6500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.7157    1.6500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 22 32  1  0  0  0  0
 19 33  2  0  0  0  0
 14 34  2  0  0  0  0
M  CHG  4  11  -1  31  -1  35   1  36   1
M  END
> <DATABASE_ID>
DBSALT001407

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[O-]C(=O)C1=C(I)C=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C(C([O-])=O)=C(I)C=C2I)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C20H14I6N2O6.2Na/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34;;/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34);;/q;2*+1/p-2

> <INCHI_KEY>
SIZXNBZGPPPFHM-UHFFFAOYSA-L

> <FORMULA>
C20H12I6N2Na2O6

> <MOLECULAR_WEIGHT>
1183.73

> <EXACT_MASS>
1183.47589

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
69.73078364468151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 3-{5-[(3-carboxy-2,4,6-triiodophenyl)carbamoyl]pentanamido}-2,4,6-triiodobenzoate

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
8.248090844

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.627596502034607

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0255373911930463

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3665558401932922

> <JCHEM_POLAR_SURFACE_AREA>
138.45999999999998

> <JCHEM_REFRACTIVITY>
205.6552

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 3-{5-[(3-carboxy-2,4,6-triiodophenyl)carbamoyl]pentanamido}-2,4,6-triiodobenzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001407

> <NAME>
Iodipamide sodium

> <DRUG_DRUGBANK_ID>
DB04711

> <DRUG_NAME>
Iodipamide

> <CAS_NUMBER>
2618-26-0

> <UNII>
3J6WZA9PXS

$$$$