Mrv1652311121923412D          

 23 24  0  0  0  0            999 V2000
10001.806310001.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.378310002.3928    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
10001.8063 9999.9209    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9511 9999.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.237510000.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.5239 9999.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.810310000.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5239 9999.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.237510001.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.2339 9999.0969    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
10004.6594 9999.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.092610001.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.378210001.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.663610001.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.663510000.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3781 9999.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.092710000.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.947810001.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.233310001.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.518610001.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.518610000.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2331 9999.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.947810000.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 12 13  2  0  0  0  0
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 15 16  1  0  0  0  0
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  1 12  1  0  0  0  0
 13  2  1  0  0  0  0
 15  4  1  0  0  0  0
 17  3  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
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  1 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4759

> <DATABASE_NAME>
t3db

> <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_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_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.49112819466963

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3025527340740366

> <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>
liothyronine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4759

> <NAME>
Liothyronine

> <CAS>
6893-02-3

> <SYNONYMS>
3,3',5'-Triiodo-L-thyronine; 3,3',5'-Triiodothyronine; 3,3',5-Triiodo-L-thyronine; 3,3',5-Triiodothyronine; 3,5,3'-Triiodo-L-thyronine; 3,5,3'-Triiodothyronine; 3,5,3'TRIIODOTHYRONINE; 4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodo-L-phenylalanine; 4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenylalanine; Cyronine; Cytomel; L-3,3',5-Triiodo-Thyronine; L-3,3',5-Triiodothyronine; L-3,5,3'-Triiodothyronine; L-3-[4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-Alanine; L-Liothyronine; L-T3; L-Triiodothyronine; Liothyronin; Liothyroninum; Liotironina; O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-Tyrosine; T3; Tertroxin; Tresitope; Triiodo-L-thyronine; Triiodothyronine; Triostat

> <TYPES>
Organic Compound; Amine; Ether; Drug; Food Toxin; Hormone Replacement Agent; Metabolite; Animal Toxin; Natural Compound

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