Mrv0541 02231215422D          

 22 23  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 O   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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
    0.7145   -2.8875    0.0000 I   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
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  9 20  1  0  0  0  0
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 20 22  2  0  0  0  0
  5 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01751

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)

> <INCHI_KEY>
InChIKey=PPJYSSNKSXAVDB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.75635382950989

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
747.660132424

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H8I4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
6.52349388

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MASS>
747.8288

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.431111016025519

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2464956219864676

> <JCHEM_PKA_STRONGEST_BASIC>
-6.919438618971019

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
119.03730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetraiodothyroacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01751

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,3',5,5'-Tetraiodothyroacetic Acid

$$$$