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>
InChIKey=LKYWLLWWYBVUPP-XOCLESOZSA-L
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
49.040093392834315
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_EXACT_MASS>
1471.440608948
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C30H21I7N2Na2O8
> <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
> <JCHEM_LOGP>
3.727307065150786
> <JCHEM_MASS>
1471.8072
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.426761076903324
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2733674568179616
> <JCHEM_PKA_STRONGEST_BASIC>
9.433364269994815
> <JCHEM_POLAR_SURFACE_AREA>
95.61
> <JCHEM_REFRACTIVITY>
137.62509999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
disodium levothyroxine(1-) liothyronine(1-)
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB01583
> <DRUG_GROUPS>
approved
> <GENERIC_NAME>
Liotrix
> <BRANDS>
Bitiron ; Combithyrex ; Cynoplus; Dithyron ; Euthroid; Euthyral; Eutroid; Levotiroxina; Levotrin ; Novothyral ; Novotiral; Prothyrid ; Thyrolar; Tiroide Amsa; Tyroplus
$$$$