Mrv1652312081619462D          

 33 32  0  0  1  0            999 V2000
   -0.6787    2.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    1.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    1.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    0.8044    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   -0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077   -0.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   -1.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -1.6706    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647   -0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -0.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647   -1.6706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    0.8044    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508   -0.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797   -0.2221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3942    0.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1086   -0.2221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8231    0.1904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5376   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2520    0.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8231    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1086   -1.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797   -1.0471    0.0000 O   0  0  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
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  9 12  1  0  0  0  0
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  8 15  1  0  0  0  0
  7 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  6  0  0  0
 26 31  1  1  0  0  0
 25 32  1  1  0  0  0
 24 33  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001235

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C11H9I3N2O4.C7H17NO5/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H3,(H,15,18)(H,16,17)(H,19,20);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1

> <INCHI_KEY>
VLHUSFYMPUDOEL-WZTVWXICSA-N

> <FORMULA>
C18H26I3N3O9

> <MOLECULAR_WEIGHT>
809.131

> <EXACT_MASS>
808.88031

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
38.58249968248854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol; 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.729688886333333

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.936094101739716

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1324892378063254

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6797692681328966

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
102.2398

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-D(-)-glucamine; iothalamate meglumine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001235

> <NAME>
Iothalamate meglumine

> <DRUG_DRUGBANK_ID>
DB09133

> <DRUG_NAME>
Iothalamic acid

> <CAS_NUMBER>
13087-53-1

> <UNII>
XUW72GOP7W

$$$$