Mrv0541 05271410002D          

 32 32  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5723    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  7  1  4  0  0  0
 21 16  2  0  0  0  0
 22  8  1  4  0  0  0
 22 17  2  0  0  0  0
 23 14  1  4  0  0  0
 23 15  2  0  0  0  0
 24  2  1  0  0  0  0
 25  3  1  0  0  0  0
 26  4  1  0  0  0  0
 27  5  1  0  0  0  0
  6 28  1  1  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
  6 32  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM016737

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](C)(O)C(O)=NC1=C(I)C(C(O)=NC(CO)CO)=C(I)C(C(O)=NC(CO)CO)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1

> <INCHI_KEY>
XQZXYNRDCRIARQ-LURJTMIESA-N

> <FORMULA>
C17H22I3N3O8

> <MOLECULAR_WEIGHT>
777.0853

> <EXACT_MASS>
776.854094955

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
55.67021010985819

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1,N3-bis(1,3-dihydroxypropan-2-yl)-5-{[(2S)-1,2-dihydroxypropylidene]amino}-2,4,6-triiodobenzene-1,3-dicarboximidic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
1.6237295509999998

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.846113611764248

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.153667245980777

> <JCHEM_PKA_STRONGEST_BASIC>
1.4213055442718772

> <JCHEM_POLAR_SURFACE_AREA>
198.92

> <JCHEM_REFRACTIVITY>
141.4629000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isovue

> <JCHEM_VEBER_RULE>
0

> <NAME>
Iopamidol

> <CAS>
60166-93-0

$$$$