279
  Mrv1902 03051923022D          

 22 23  0  0  1  0            999 V2000
    4.9509    0.8250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.6500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02275

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H11I3O4/c16-10-7-9(2-3-13(10)19)22-15-11(17)5-8(6-12(15)18)1-4-14(20)21/h2-3,5-7,19H,1,4H2,(H,20,21)

> <INCHI_KEY>
VRORTNGXAKZJML-UHFFFAOYSA-N

> <FORMULA>
C15H11I3O4

> <MOLECULAR_WEIGHT>
635.962

> <EXACT_MASS>
635.77914

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
42.84800234544282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
6.039118066666665

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.54436484542442

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.474355928402928

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7358412141022908

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
110.27579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diiodothyronine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02275

> <NAME>
Tiratricol

> <UNII>
OK7481S22O

$$$$