Mrv1652307301819052D          

 27 28  0  0  1  0            999 V2000
    1.3991    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    1.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    0.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1136    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281   -0.5672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    0.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -1.8047    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021   -0.9797    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    0.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    2.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    1.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    1.4953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    1.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    0.6703    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  7  6  2  0  0  0  0
 11  6  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  1  1  0  0  0
  1  9  1  0  0  0  0
  4 13  1  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
 26  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  2  2  0  0  0  0
 26  5  1  0  0  0  0
 12  3  1  0  0  0  0
 13 15  1  0  0  0  0
 20 21  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 21 24  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022523

> <DATABASE_NAME>
chemdb

> <SMILES>
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS(O)(=O)=O)C=C2)C(I)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1

> <INCHI_KEY>
XBQYQXVJBNDCGY-LBPRGKRZSA-N

> <FORMULA>
C15H12I3NO7S

> <MOLECULAR_WEIGHT>
731.037

> <EXACT_MASS>
730.746852693

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
49.25919997595305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
3.3945851434663443

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
0.28656611085077177

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8201811592509296

> <JCHEM_PKA_STRONGEST_BASIC>
9.42903037155424

> <JCHEM_POLAR_SURFACE_AREA>
136.15

> <JCHEM_REFRACTIVITY>
123.41729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triiodothyronine sulfate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Triiodothyronine sulfate

> <CAS>
31135-55-4

$$$$