Mrv1572011161517252D          

 43 44  0  0  0  0            999 V2000
   -2.1430    1.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    1.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553    0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -1.8496    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701    0.6249    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    0.6258    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701   -1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813   -0.6079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939   -1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -1.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    1.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7089   -0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4229   -1.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -0.6171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800   -0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669    0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940   -1.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090   -0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100    0.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    1.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    1.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -1.8579    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    0.6153    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    0.6172    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 17 22  2  0  0  0  0
  4 11  1  0  0  0  0
 18 23  1  0  0  0  0
  5 16  1  0  0  0  0
 23 24  1  0  0  0  0
  6  7  2  0  0  0  0
 24 25  1  0  0  0  0
 16 17  1  0  0  0  0
  7 12  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
  8  3  2  0  0  0  0
 27 31  1  0  0  0  0
 13 14  1  0  0  0  0
 31 32  1  0  0  0  0
  3  4  1  0  0  0  0
 31 33  1  0  0  0  0
  6  9  1  0  0  0  0
 33 34  1  0  0  0  0
  4  5  2  0  0  0  0
 33 35  2  0  0  0  0
 12 15  2  0  0  0  0
 29 36  1  0  0  0  0
  8 10  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
  1 19  1  0  0  0  0
 38 39  1  0  0  0  0
  3  1  1  0  0  0  0
 24 40  2  0  0  0  0
 14 20  1  0  0  0  0
 26 41  1  0  0  0  0
  1  2  2  0  0  0  0
 28 42  1  0  0  0  0
 20 21  1  0  0  0  0
 30 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09313

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)

> <INCHI_KEY>
TYYBFXNZMFNZJT-UHFFFAOYSA-N

> <FORMULA>
C24H21I6N5O8

> <MOLECULAR_WEIGHT>
1268.886

> <EXACT_MASS>
1268.56583

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
82.93509389555392

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ioxaglate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09313

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ioxaglic acid

> <SYNONYMS>
acido ioxaglico; Ioxaglic acid

> <PRODUCTS>
Hexabrix; Hexabrix 200; Hexabrix 320

> <SALTS>
Ioxaglate meglumine; Ioxaglate sodium

$$$$