451
  Mrv0541 02231214412D          

 24 25  0  0  1  0            999 V2000
    4.9509    0.6683    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6683    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4933    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.9683    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  8 24  1  0  0  0  0
 11  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00451

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=XUIIKFGFIJCVMT-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.40155461610982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
776.686681525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H11I4NO4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
3.727307065150786

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MASS>
776.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.426761076903324

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2733674568179616

> <JCHEM_PKA_STRONGEST_BASIC>
9.433364269994815

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
126.78799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levothyroxine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00451

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Levothyroxine

> <SYNONYMS>
3,3',5,5'-Tetraiodo-L-thyronine; L-T4; L-Thyroxine; O-(4-Hydroxy-3,5-diidophenyl)-3,5-diiodo-L-tyrosine; T4

> <BRANDS>
Eltroxin; Euthyrox; Eutirox; Letrox; Levaxin; Levothroid; Levothyrox; Levoxyl; Novothyrox; Oroxine; Synthroid; Thyrax; Tirosint; Unithroid

> <SALTS>
Levothyroxine Sodium

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