279
  Mrv0541 02231214342D          

 23 24  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
    6.3799    1.6500    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 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  7 23  1  0  0  0  0
 10  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00279

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H12I3NO4/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)/t12-/m0/s1

> <INCHI_KEY>
AUYYCJSJGJYCDS-LBPRGKRZSA-N

> <FORMULA>
C15H12I3NO4

> <MOLECULAR_WEIGHT>
650.9735

> <EXACT_MASS>
650.790038137

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03455399885327404

> <JCHEM_AVERAGE_POLARIZABILITY>
43.92059819460361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
2.798504958851472

> <ALOGPS_LOGS>
-4.52

> <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>
92.78

> <JCHEM_REFRACTIVITY>
113.42549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00279

> <SECONDARY_ACCESSION_NUMBERS>
APRD01074

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Liothyronine

> <SYNONYMS>
3,3',5-triiodo-L-thyronine; 3,5,3'-Triiodo-L-thyronine; 3,5,3'-Triiodothyronine; 4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo-L-phenylalanine; L-3,5,3'-Triiodothyronine; L-T3; Liothyronine; Liothyroninum; Liotironina; O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine; T3; Triiodothyronine

> <PRODUCTS>
Adthyza Thyroid; Adthyza thyroid; Cytomel; Levothyroxine and Liothyronine Thyroid; Liothyronine Sodium; Liothyronine sodium; NP Thyroid 120; NP Thyroid 15; NP Thyroid 30; NP Thyroid 60; NP Thyroid 90; Np Thyroid; Np Thyroid 30; Np Thyroid 60; Np Thyroid 90; Teva-liothyronine; Thyroid; Thyrolar; Triostat

> <INTERNATIONAL_BRANDS>
Tertroxin

> <SALTS>
Liothyronine sodium

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