Mrv1652303102016592D
26 27 0 0 0 0 999 V2000
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1763 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 2 0 0 0 0
8 1 2 0 0 0 0
8 2 1 0 0 0 0
8 5 1 0 0 0 0
9 3 2 0 0 0 0
9 4 1 0 0 0 0
10 6 2 0 0 0 0
10 7 1 0 0 0 0
11 6 1 0 0 0 0
12 7 2 0 0 0 0
13 5 1 0 0 0 0
14 11 2 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
13 18 1 6 0 0 0
19 15 2 0 0 0 0
20 15 1 0 0 0 0
24 9 1 0 0 0 0
24 10 1 0 0 0 0
25 14 1 0 0 0 0
26 21 1 0 0 0 0
26 22 2 0 0 0 0
26 23 2 0 0 0 0
26 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB034572
> <DATABASE_NAME>
foodb
> <SMILES>
N[C@H](CC1=CC=C(OC2=CC(I)=C(OS(O)(=O)=O)C(I)=C2)C=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H13I2NO7S/c16-11-6-10(7-12(17)14(11)25-26(21,22)23)24-9-3-1-8(2-4-9)5-13(18)15(19)20/h1-4,6-7,13H,5,18H2,(H,19,20)(H,21,22,23)/t13-/m1/s1
> <INCHI_KEY>
BVGCAAVTXFZYKS-CYBMUJFWSA-N
> <FORMULA>
C15H13I2NO7S
> <MOLECULAR_WEIGHT>
605.14
> <EXACT_MASS>
604.850209305
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
43.522906183615596
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-amino-3-{4-[3,5-diiodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid
> <ALOGPS_LOGP>
0.01
> <JCHEM_LOGP>
2.632410025120114
> <ALOGPS_LOGS>
-4.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
1.4779231659075318
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.748142218154346
> <JCHEM_PKA_STRONGEST_BASIC>
9.460107598742788
> <JCHEM_POLAR_SURFACE_AREA>
136.15
> <JCHEM_REFRACTIVITY>
110.0548
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.89e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-{4-[3,5-diiodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB034572
> <GENERIC_NAME>
3',5'-Diiodo-L-thyronine 4'-O-sulfate
$$$$