Mrv1652312051605332D          

 60 59  0  0  0  0            999 V2000
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    8.3733    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9147   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2299   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT001312

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)C1=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C(C(O)=O)=C(I)C=C2I)=C(I)C=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C20H14I6N2O6.2C7H17NO5/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;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34);2*4-13H,2-3H2,1H3/t;2*4-,5+,6+,7+/m.00/s1

> <INCHI_KEY>
DGIAUNUPXILTJW-VRWDCWMNSA-N

> <FORMULA>
C34H48I6N4O16

> <MOLECULAR_WEIGHT>
1530.197

> <EXACT_MASS>
1529.73335

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
70.4824634784067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol); 3-{5-[(3-carboxy-2,4,6-triiodophenyl)carbamoyl]pentanamido}-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
8.248090844

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6275965020346006

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.02553739119304

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3665558401932922

> <JCHEM_POLAR_SURFACE_AREA>
132.79999999999998

> <JCHEM_REFRACTIVITY>
183.98100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(N-methyl-D(-)-glucamine); iodipamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001312

> <NAME>
Iodipamide meglumine

> <DRUG_DRUGBANK_ID>
DB04711

> <DRUG_NAME>
Iodipamide

> <CAS_NUMBER>
3521-84-4

> <UNII>
X064O0Y1A4

$$$$