Mrv0541 08221314232D          

 25 25  0  0  1  0            999 V2000
   -0.7740    1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -1.2031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4885    2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    2.5094    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -1.6156    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    0.8594    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -0.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    3.3344    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5128   -1.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -2.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    0.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0839   -2.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 12 19  1  1  0  0  0
 20 13  1  0  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
 23  8  1  0  0  0  0
 23 14  1  0  0  0  0
 12 25  1  1  0  0  0
M  CHG  2  20  -1  24   1
M  END
> <DATABASE_ID>
DBSALT000321

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H12I3NO4.Na/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;/h1-4,6,12,20H,5,19H2,(H,21,22);/q;+1/p-1

> <INCHI_KEY>
SBXXSUDPJJJJLC-UHFFFAOYSA-M

> <FORMULA>
C15H11I3NNaO4

> <MOLECULAR_WEIGHT>
672.9553

> <EXACT_MASS>
672.77198278

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.034553998853274044

> <JCHEM_AVERAGE_POLARIZABILITY>
43.66637149572041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 4-{4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy}-2-iodobenzen-1-olate

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
2.798504958851472

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.49112819466963

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3025527340740364

> <JCHEM_PKA_STRONGEST_BASIC>
9.48230448922794

> <JCHEM_POLAR_SURFACE_AREA>
95.61000000000001

> <JCHEM_REFRACTIVITY>
123.97580000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000321

> <NAME>
Liothyronine sodium

> <DRUG_DRUGBANK_ID>
DB00279

> <DRUG_NAME>
Liothyronine

> <CAS_NUMBER>
55-06-1

> <UNII>
GCA9VV7D2N

$$$$