Mrv0541 02231220312D          

 22 23  0  0  1  0            999 V2000
   14.9156  -15.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656  -17.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4406  -17.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030  -16.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1530  -16.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1530  -14.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656  -18.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7405  -15.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6780  -17.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4406  -18.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7405  -17.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7405  -14.2548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0280  -17.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9156  -17.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9156  -14.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0280  -19.2556    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   16.1530  -17.8270    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   16.1530  -13.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2031  -17.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030  -13.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030  -14.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030  -17.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  2  0  0  0  0
  9 22  1  0  0  0  0
 10 16  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  6  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005869

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m1/s1

> <INCHI_KEY>
CPCJBZABTUOGNM-GFCCVEGCSA-N

> <FORMULA>
C15H13I2NO4

> <MOLECULAR_WEIGHT>
525.077

> <EXACT_MASS>
524.893394749

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.432239055890356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
1.8695015556014722

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.504080013009542

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7536693906174272

> <JCHEM_PKA_STRONGEST_BASIC>
9.497536714228461

> <JCHEM_POLAR_SURFACE_AREA>
92.78000000000002

> <JCHEM_REFRACTIVITY>
100.06300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3'-diiodo-L-thyronine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005869

> <GENERIC_NAME>
3,3'-Diiodothyronine

> <SYNONYMS>
3,3'-diiodo-L-thyronine; 3,3'-T2; 3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]-L-alanine; L-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]-alanine; L-beta-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]-alanine; O-(4-hydroxy-3-iodophenyl)-3-iodo-L-tyrosine; O-(4-hydroxy-3-iodophenyl)-3-iodo-Tyrosine; O-(4-hydroxy-3-iodophenyl)-3-iodotyrosine

$$$$