Mrv1652303102016592D          

 25 26  0  0  0  0            999 V2000
    0.0000    2.4750    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   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    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   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
   -3.5724    4.5375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   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
   -3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 13 17  1  6  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 14  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  2  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096217

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14INO7S/c16-12-8-11(5-6-14(12)24-25(20,21)22)23-10-3-1-9(2-4-10)7-13(17)15(18)19/h1-6,8,13H,7,17H2,(H,18,19)(H,20,21,22)/t13-/m1/s1

> <INCHI_KEY>
HPQMRLCNKPMUJD-CYBMUJFWSA-N

> <FORMULA>
C15H14INO7S

> <MOLECULAR_WEIGHT>
479.244

> <EXACT_MASS>
478.953565917

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
37.94322790164012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
1.7047045830029537

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.5279170745699044

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.611753438908509

> <JCHEM_PKA_STRONGEST_BASIC>
9.460156441845815

> <JCHEM_POLAR_SURFACE_AREA>
136.15

> <JCHEM_REFRACTIVITY>
96.69229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-{4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096217

> <GENERIC_NAME>
3'-Monoiodo-L-thyronine 4'-O-sulfate

$$$$