Mrv1652306031608552D          

 35 35  0  0  0  0            999 V2000
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  4  0  0  0
 24 18  2  0  0  0  0
 25  1  1  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
 26  2  1  0  0  0  0
 26  4  1  0  0  0  0
 26 20  1  0  0  0  0
 27  5  1  0  0  0  0
 28  6  1  0  0  0  0
 29  7  1  0  0  0  0
 30  8  1  0  0  0  0
 31 10  1  0  0  0  0
 32 11  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  2  0  0  0  0
 35 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045199

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)

> <INCHI_KEY>
YLPBXIKWXNRACS-UHFFFAOYSA-N

> <FORMULA>
C20H28I3N3O9

> <MOLECULAR_WEIGHT>
835.169

> <EXACT_MASS>
834.89596

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
61.718636377336004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3,5-bis[(2,3-dihydroxypropyl)(methyl)carbamoyl]-2,4,6-triiodophenyl}-3-hydroxy-2-(hydroxymethyl)propanimidic acid

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-0.6376629559999998

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.66648154332761

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.412179791234964

> <JCHEM_PKA_STRONGEST_BASIC>
-0.772952159018144

> <JCHEM_POLAR_SURFACE_AREA>
194.58999999999997

> <JCHEM_REFRACTIVITY>
156.7676000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iobitridol

> <JCHEM_VEBER_RULE>
0

> <NAME>
iobitridol

> <CAS>
136949-58-1

$$$$