1583
  Mrv0541 02231215342D          

 49 49  0  0  1  0            999 V2000
   10.1239    4.9501    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    4.9501    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    7.0127    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    7.0127    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.1239    8.2502    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   11.5528    5.7751    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009   10.3127    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    2.0625    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.2659    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.6949    5.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    7.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6949    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    2.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8720    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5528    7.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    9.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    4.5376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6949    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    4.1251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8720    5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    7.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093    6.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1239    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093    7.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    9.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    7.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1239    7.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8383    6.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    9.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8383    7.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    9.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
 10 30  1  0  0  0  0
 10 38  1  0  0  0  0
 11 33  1  0  0  0  0
 11 39  1  0  0  0  0
 12 36  1  0  0  0  0
 13 36  2  0  0  0  0
 14 37  1  0  0  0  0
 15 37  2  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 22 18  1  1  0  0  0
 24 19  1  1  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 36  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 37  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 28 35  1  0  0  0  0
 29 34  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 39 43  1  0  0  0  0
 40 45  1  0  0  0  0
 41 44  2  0  0  0  0
 42 46  1  0  0  0  0
 43 47  2  0  0  0  0
 44 48  1  0  0  0  0
 45 48  2  0  0  0  0
 46 49  2  0  0  0  0
 47 49  1  0  0  0  0
M  CHG  4   8   1   9   1  12  -1  14  -1
M  END
> <DATABASE_ID>
DB01583

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C([O-])=O.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.C15H12I3NO4.2Na/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;16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);1-4,6,12,20H,5,19H2,(H,21,22);;/q;;2*+1/p-2/t2*12-;;/m00../s1

> <INCHI_KEY>
LKYWLLWWYBVUPP-XOCLESOZSA-L

> <FORMULA>
C30H21I7N2Na2O8

> <MOLECULAR_WEIGHT>
1471.8072

> <EXACT_MASS>
1471.440608948

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.27612989324114234

> <JCHEM_AVERAGE_POLARIZABILITY>
49.223295600348834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
3.7273070498224867

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.426761076989792

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.27345586539235944

> <JCHEM_PKA_STRONGEST_BASIC>
9.433364269995794

> <JCHEM_POLAR_SURFACE_AREA>
95.61

> <JCHEM_REFRACTIVITY>
137.62509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01583

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Liotrix

> <SYNONYMS>
Levothyroxine Sodium mixture with Liothyronine Sodium; Liotrix; Liotrix (T4;T3)

> <INTERNATIONAL_BRANDS>
Bitiron ; Combithyrex ; Cynoplus; Dithyron ; Euthroid; Euthyral; Eutroid; Levotiroxina; Levotrin ; Novothyral ; Novotiral; Prothyrid ; Thyrolar; Tiroide Amsa; Tyroplus

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