Mrv1572011161517272D          

 44 44  0  0  0  0            999 V2000
    2.9947    0.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148   -1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668   -1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668   -0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140    1.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379   -1.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714    1.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -1.3996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285   -1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -1.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434   -0.9750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5806   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -2.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379   -2.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810    1.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    2.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4524    0.2123    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524    0.2316    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1194    0.2654    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -2.2587    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -2.2008    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    0.2316    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285   -0.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715   -1.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    1.4818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714   -0.9411    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.6000    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    1.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8714   -1.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527    1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  2  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  5  1  0  0  0  0
 17  4  1  0  0  0  0
 18 20  1  0  0  0  0
 19 13  1  0  0  0  0
 20 37  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 14  2  0  0  0  0
 24 15  2  0  0  0  0
 25 16  2  0  0  0  0
 26 17  2  0  0  0  0
 27 19  2  0  0  0  0
 28  7  1  0  0  0  0
 29  9  1  0  0  0  0
 30 12  1  0  0  0  0
 31 11  1  0  0  0  0
 32 10  1  0  0  0  0
 33  8  1  0  0  0  0
 34 20  2  0  0  0  0
 35 16  1  0  0  0  0
 36 17  1  0  0  0  0
 37 21  1  0  0  0  0
 38 13  1  0  0  0  0
 40 19  1  0  0  0  0
 41 44  1  0  0  0  0
 42 36  1  0  0  0  0
 43 35  1  0  0  0  0
 44 42  1  0  0  0  0
 11  2  2  0  0  0  0
 12  4  2  0  0  0  0
M  CHG  2  22  -1  39   1
M  END
> <DATABASE_ID>
DBSALT001300

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CNC(=O)C1=C(I)C(N(C)C(C)=O)=C(I)C(C(=O)NCC(=O)NC2=C(I)C(C(=O)NCCO)=C(I)C(C([O-])=O)=C2I)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C24H21I6N5O8.Na/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;/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43);/q;+1/p-1

> <INCHI_KEY>
MBVDCEVFLAONHO-UHFFFAOYSA-M

> <FORMULA>
C24H20I6N5NaO8

> <MOLECULAR_WEIGHT>
1290.868

> <EXACT_MASS>
1290.54778

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
82.50476694565091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 3-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(2-{[2,4,6-triiodo-3-(methylcarbamoyl)-5-(N-methylacetamido)phenyl]formamido}acetamido)benzoate

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
3.7514043039999985

> <ALOGPS_LOGS>
-5.05

> <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>
197.06999999999996

> <JCHEM_REFRACTIVITY>
224.8847

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodo-5-(2-{[2,4,6-triiodo-3-(methylcarbamoyl)-5-(N-methylacetamido)phenyl]formamido}acetamido)benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001300

> <NAME>
Ioxaglate sodium

> <DRUG_DRUGBANK_ID>
DB09313

> <DRUG_NAME>
Ioxaglic acid

> <CAS_NUMBER>
67992-58-9

> <UNII>
HQ43CN02U9

$$$$