Mrv1652305261923582D          

 22 23  0  0  0  0            999 V2000
    9.2317   -5.2562    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   12.0896   -5.2562    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607   -4.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2317   -9.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607   -9.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5185   -2.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2317   -7.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607   -7.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9462   -8.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607   -6.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3751   -6.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9462   -6.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607   -5.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9462   -5.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3751   -5.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9462   -8.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3751   -4.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3751   -3.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0896   -4.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0896   -2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8041   -4.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8041   -3.1937    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 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6 22  1  0  0  0  0
  7  9  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>
FDB022128

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)

> <INCHI_KEY>
ZHSOTLOTTDYIIK-UHFFFAOYSA-N

> <FORMULA>
C15H13I2NO4

> <MOLECULAR_WEIGHT>
525.077

> <EXACT_MASS>
524.893394749

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
38.69552149080478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
1.86961479590096

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.867820908725388

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.33171965894530775

> <JCHEM_PKA_STRONGEST_BASIC>
9.232461570060185

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
100.06299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-diiodo-dl-thryronine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022128

> <GENERIC_NAME>
3,5-Diiodothyronine

$$$$