Mrv1718008191817262D          

 35 35  0  0  0  0            999 V2000
   -0.2059   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -1.1179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    1.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    1.6944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -0.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    1.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -1.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -2.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -1.9533    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    0.4746    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    0.4589    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122   -1.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    1.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122   -1.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101    2.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    0.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944   -2.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182    2.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713    1.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241    0.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    0.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  4  1  0  0  0  0
 20 13  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 10  1  0  0  0  0
 29 33  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 24  1  0  0  0  0
 33 23  1  0  0  0  0
 34 20  1  0  0  0  0
 35 31  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13861

> <DATABASE_NAME>
drugbank

> <SMILES>
COCC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)

> <INCHI_KEY>
IUNJANQVIJDFTQ-UHFFFAOYSA-N

> <FORMULA>
C20H28I3N3O9

> <MOLECULAR_WEIGHT>
835.1644

> <EXACT_MASS>
834.895959769

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
62.41210278280543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1,N3-bis(2,3-dihydroxypropyl)-5-[N-(2-hydroxy-3-methoxypropyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-1.3076959513333337

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.643531361013096

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.73186720587884

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6617725952534266

> <JCHEM_POLAR_SURFACE_AREA>
188.88999999999996

> <JCHEM_REFRACTIVITY>
153.5902

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iopentol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13861

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Iopentol

> <SYNONYMS>
Iopentol; Iopentolum

$$$$