Mrv0541 08221314222D          

 26 26  0  0  1  0            999 V2000
    1.5147    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -2.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857    2.4585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3432   -2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -3.7290    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -1.2540    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   -0.4290    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -0.4290    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    2.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -2.9040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6287    3.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    3.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002   -1.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8002    2.8710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  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  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 12 20  1  1  0  0  0
 21 13  1  0  0  0  0
 22 15  2  0  0  0  0
 23 15  1  0  0  0  0
 24  7  1  0  0  0  0
 24 14  1  0  0  0  0
 12 26  1  1  0  0  0
M  CHG  2  21  -1  25   1
M  END
> <DATABASE_ID>
DBSALT000244

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H11I4NO4.Na/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);/q;+1/p-1

> <INCHI_KEY>
YDTFRJLNMPSCFM-UHFFFAOYSA-M

> <FORMULA>
C15H10I4NNaO4

> <MOLECULAR_WEIGHT>
798.8518

> <EXACT_MASS>
798.668626168

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.27612989324114223

> <JCHEM_AVERAGE_POLARIZABILITY>
49.00054652814367

> <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}-2,6-diiodobenzen-1-olate

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
3.7273070498224867

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.426761076989792

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.27345586539235944

> <JCHEM_PKA_STRONGEST_BASIC>
9.433364269995794

> <JCHEM_POLAR_SURFACE_AREA>
95.61000000000001

> <JCHEM_REFRACTIVITY>
137.33830000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000244

> <NAME>
Levothyroxine sodium

> <DRUG_DRUGBANK_ID>
DB00451

> <DRUG_NAME>
Levothyroxine

> <CAS_NUMBER>
55-03-8

> <UNII>
054I36CPMN

$$$$