279
  Mrv1902 03051922592D          

 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
    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
    2.0930   -1.6500    0.0000 N   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  1  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 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
  9  7  1  1  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>
DBMET02273

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](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)/t13-/m0/s1

> <INCHI_KEY>
ZHSOTLOTTDYIIK-ZDUSSCGKSA-N

> <FORMULA>
C15H13I2NO4

> <MOLECULAR_WEIGHT>
525.081

> <EXACT_MASS>
524.8934

> <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>
(2S)-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>
0.3317196589453075

> <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>
diiodothyronine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02273

> <NAME>
Diiodothyronine

> <UNII>
CAL3MRM51F

$$$$