Mrv1909 01132020202D          

 31 31  0  0  0  0            999 V2000
    0.7137    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    1.4421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    2.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307   -0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -2.2684    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.2067    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    0.2076    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -1.0244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623   -1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756   -1.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173   -2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -0.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -1.4431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -0.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654   -1.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
 21 25  1  0  0  0  0
 10 17  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 26 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 14  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 15  1  0  0  0  0
 22 23  1  0  0  0  0
 10 11  2  0  0  0  0
 18 24  2  0  0  0  0
 14 16  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  5  6  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11705

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)

> <INCHI_KEY>
NJKDOADNQSYQEV-UHFFFAOYSA-N

> <FORMULA>
C17H22I3N3O8

> <MOLECULAR_WEIGHT>
777.089

> <EXACT_MASS>
776.8541

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.3915409928938732e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
55.43744907927834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.52

> <JCHEM_LOGP>
-1.4476335470000001

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.611278466549525

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.728147833386393

> <JCHEM_PKA_STRONGEST_BASIC>
-2.953789819233646

> <JCHEM_POLAR_SURFACE_AREA>
179.66

> <JCHEM_REFRACTIVITY>
138.28640000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incyclinide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11705

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Iomeprol

> <SYNONYMS>
Iomeprol; Iomeprolum

> <PRODUCTS>
Iomeron

$$$$