Mrv1652312081619462D          

 26 25  0  0  1  0            999 V2000
    0.5716   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -1.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    0.7095    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -0.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863    1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    2.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    2.3595    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    3.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008    2.3595    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -1.7655    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -1.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005   -1.3530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7150   -1.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -2.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -1.3530    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0005   -0.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5011    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439   -0.9405    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
  4 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  1  0  0  0
M  CHG  2  23  -1  26   1
M  END
> <DATABASE_ID>
DBSALT001146

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[Na+].N[C@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H11I4NO4.Na.H2O/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);;1H2/q;+1;/p-1/t12-;;/m1../s1

> <INCHI_KEY>
ANMYAHDLKVNJJO-CURYUGHLSA-M

> <FORMULA>
C15H12I4NNaO5

> <MOLECULAR_WEIGHT>
816.871

> <EXACT_MASS>
816.6792

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
49.02658681694646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate hydrate

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
3.7273070498224867

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.426761076989792

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2734558653923598

> <JCHEM_PKA_STRONGEST_BASIC>
9.433364269995794

> <JCHEM_POLAR_SURFACE_AREA>
95.61

> <JCHEM_REFRACTIVITY>
137.62510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001146

> <NAME>
Dextrothyroxine sodium

> <DRUG_DRUGBANK_ID>
DB00509

> <DRUG_NAME>
Dextrothyroxine

> <CAS_NUMBER>
7054-08-2

> <UNII>
0H00N2AHSP

$$$$