Mrv1718003241817262D          

 52 52  0  0  0  0            999 V2000
    2.8579    1.4726    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -5.9525    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.9476    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -5.9525    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.4275    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.9476    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    6.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    8.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    8.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504    6.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    7.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -3.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -5.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -8.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    2.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -7.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219    7.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    7.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9359    7.6025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4930    7.6025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6504    7.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2075    7.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    7.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365    7.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -3.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -4.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -6.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -7.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -6.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -7.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -7.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 46  1  0  0  0  0
  4 45  1  0  0  0  0
  5 47  1  0  0  0  0
  6 48  1  0  0  0  0
 24  7  1  6  0  0  0
 25  8  1  6  0  0  0
 26  9  1  6  0  0  0
 27 10  1  1  0  0  0
 11 29  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 35  1  0  0  0  0
 14 34  1  0  0  0  0
 14 36  1  0  0  0  0
 15 39  2  0  0  0  0
 16 40  2  0  0  0  0
 17 52  1  0  0  0  0
 18 51  1  0  0  0  0
 19 51  2  0  0  0  0
 20 52  2  0  0  0  0
 21 28  1  0  0  0  0
 21 30  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 37  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 35 40  1  0  0  0  0
 36 39  1  0  0  0  0
 37 42  1  0  0  0  0
 37 45  2  0  0  0  0
 38 41  1  0  0  0  0
 38 46  2  0  0  0  0
 41 44  2  0  0  0  0
 42 43  2  0  0  0  0
 43 47  1  0  0  0  0
 43 52  1  0  0  0  0
 44 48  1  0  0  0  0
 44 51  1  0  0  0  0
 45 50  1  0  0  0  0
 46 49  1  0  0  0  0
 47 50  2  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002658

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H18I6N2O9.C7H17NO5/c23-9-5-11(25)19(17(27)15(9)21(33)34)29-13(31)7-38-3-1-37-2-4-39-8-14(32)30-20-12(26)6-10(24)16(18(20)28)22(35)36;1-8-2-4(10)6(12)7(13)5(11)3-9/h5-6H,1-4,7-8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1

> <INCHI_KEY>
WLQIGBUDSUVJCO-WZTVWXICSA-N

> <FORMULA>
C29H35I6N3O14

> <MOLECULAR_WEIGHT>
1411.033

> <EXACT_MASS>
1410.63872

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
77.0197253956641

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <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-[2-(2-{[(3-carboxy-2,4,6-triiodophenyl)carbamoyl]methoxy}ethoxy)ethoxy]acetamido}-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
6.744001516333332

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6269833994945695

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.024923681496313

> <JCHEM_PKA_STRONGEST_BASIC>
-3.876310637171328

> <JCHEM_POLAR_SURFACE_AREA>
160.49

> <JCHEM_REFRACTIVITY>
198.51069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iotroxic acid; meglumine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002658

> <NAME>
Iotroxate meglumine

> <DRUG_DRUGBANK_ID>
DB08945

> <DRUG_NAME>
Iotroxic acid

> <CAS_NUMBER>
68890-05-1

> <UNII>
389136RRO0

$$$$