Mrv0541 02241200512D          

 35 37  0  0  1  0            999 V2000
   19.1359   -9.3638    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   17.7070   -5.2387    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   16.2780   -7.7137    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   19.1359  -10.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1359  -12.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7070  -10.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5650  -11.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7070  -11.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2794  -10.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5650   -9.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7070   -6.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1345   -3.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4200   -4.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5635   -4.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1359  -11.8388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8504  -11.4263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4214  -11.4263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8504  -10.6013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4214  -10.6013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5650  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7070   -9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4214   -8.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9925   -8.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4214   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9925   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7070   -7.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8491   -5.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5635   -5.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8491   -4.4137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9925   -6.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2780   -5.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5635   -6.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9925   -5.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2780   -6.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1345   -4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
 15  5  1  6  0  0  0
 19  6  1  6  0  0  0
  6 21  1  0  0  0  0
 16  7  1  1  0  0  0
 17  8  1  1  0  0  0
  9 20  1  0  0  0  0
 10 20  2  0  0  0  0
 11 26  1  0  0  0  0
 11 30  1  0  0  0  0
 12 35  1  0  0  0  0
 13 35  2  0  0  0  0
 29 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 35  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010346

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C(I)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20I3NO10/c22-9-6-8(33-17-10(23)3-7(4-11(17)24)5-12(25)19(29)30)1-2-13(9)34-21-16(28)14(26)15(27)18(35-21)20(31)32/h1-4,6,12,14-16,18,21,26-28H,5,25H2,(H,29,30)(H,31,32)/t12-,14-,15-,16+,18-,21+/m0/s1

> <INCHI_KEY>
YYFGGGCINNGOLE-ZDXOGFQLSA-N

> <FORMULA>
C21H20I3NO10

> <MOLECULAR_WEIGHT>
827.0976

> <EXACT_MASS>
826.822126125

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
59.63436483147578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-(4-{4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy}-2-iodophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
0.7743509757003506

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.4476502290013857

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.29350109171910166

> <JCHEM_PKA_STRONGEST_BASIC>
9.428345098356106

> <JCHEM_POLAR_SURFACE_AREA>
189.00000000000003

> <JCHEM_REFRACTIVITY>
145.43729999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triiodothyronine glucuronide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010346

> <GENERIC_NAME>
Triiodothyronine glucuronide

$$$$