Mrv1909 02112020292D          

 22 23  0  0  0  0            999 V2000
   -1.4149    0.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173   -1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -2.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -1.6432    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   -1.6553    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    2.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    2.4515    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -0.0234    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405    2.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    1.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  9  5  1  0  0  0  0
  7  6  1  0  0  0  0
 10  6  1  0  0  0  0
  8  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16  1  1  0  0  0  0
 22 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  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>
PPJYSSNKSXAVDB-UHFFFAOYSA-N

> <FORMULA>
C14H8I4O4

> <MOLECULAR_WEIGHT>
747.8288

> <EXACT_MASS>
747.660132424

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005455050350627758

> <JCHEM_AVERAGE_POLARIZABILITY>
45.756353829510154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.43111101613088

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2464967561667373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7398424024002885

> <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

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02994

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetraiodothyroacetic acid

> <SYNONYMS>
3,3',5,5'-tetraiodothyroacetic acid; 3,5-Diiodo-4-(4-hydroxy-3,5-diiodophenoxy)benzeneacetic acid; ACETIC ACID, (4-(4-HYDROXY-3,5-DIIODOPHENOXY)-3,5-DIIODOPHENYL)-; T4-ACETIC ACID; Tetrac

$$$$