Mrv1572011161517282D          

 56 56  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DBSALT001301

> <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)NCC(=O)NC2=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C2I)=C(I)C(N(C)C(C)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C24H21I6N5O8.C7H17NO5/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43;1-8-2-4(10)6(12)7(13)5(11)3-9/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1

> <INCHI_KEY>
HUHDYASLFWQVOL-WZTVWXICSA-N

> <FORMULA>
C31H38I6N6O13

> <MOLECULAR_WEIGHT>
1464.101

> <EXACT_MASS>
1463.67651

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
82.93509389555392

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol; 3-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(2-{[2,4,6-triiodo-3-(methylcarbamoyl)-5-(N-methylacetamido)phenyl]formamido}acetamido)benzoic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
3.7514043039999985

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.298166471857181

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.131862280153717

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6662596357359174

> <JCHEM_POLAR_SURFACE_AREA>
194.24

> <JCHEM_REFRACTIVITY>
214.0476

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-D(-)-glucamine ioxaglate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001301

> <NAME>
Ioxaglate meglumine

> <DRUG_DRUGBANK_ID>
DB09313

> <DRUG_NAME>
Ioxaglic acid

> <CAS_NUMBER>
59018-13-2

> <UNII>
75JR975T11

$$$$