Mrv0541 02231219352D          

 28 29  0  0  1  0            999 V2000
   24.8934  -11.4283    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   22.0355  -11.4283    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   22.0355  -13.0783    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   23.4645  -15.5534    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   24.1790  -10.1908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.4645  -10.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4645  -13.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8934   -9.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8920  -17.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5915  -10.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7665   -9.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1775  -16.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3210  -16.7909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6066  -16.3784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6066  -15.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8920  -16.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1790  -11.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7499  -11.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0355  -13.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7499  -15.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4645  -11.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7499  -14.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4645  -13.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3210  -15.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1790  -12.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7499  -12.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3210  -14.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0355  -15.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 16  1  0  0  0  0
 12 16  2  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 24  1  0  0  0  0
 17 21  1  0  0  0  0
 17 25  2  0  0  0  0
 18 21  2  0  0  0  0
 18 26  1  0  0  0  0
 19 22  1  0  0  0  0
 19 27  2  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023056

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/t12-/m0/s1

> <INCHI_KEY>
QYXIJUZWSSQICT-LBPRGKRZSA-N

> <FORMULA>
C15H11I4NO7S

> <MOLECULAR_WEIGHT>
856.933

> <EXACT_MASS>
856.643496081

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
54.405702443995736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{4-[3,5-diiodo-4-(sulfooxy)phenoxy]-3,5-diiodophenyl}propanoic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
4.313698278390906

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
0.2575151263816764

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9610976809707727

> <JCHEM_PKA_STRONGEST_BASIC>
9.428983153013958

> <JCHEM_POLAR_SURFACE_AREA>
136.15

> <JCHEM_REFRACTIVITY>
136.7797999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thyroxine sulfic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023056

> <GENERIC_NAME>
Thyroxine sulfate

$$$$