Mrv1652307301819052D
27 28 0 0 1 0 999 V2000
1.3991 0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3991 -0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 -0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0298 -0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5426 0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5426 1.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 0.2577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1136 0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 -0.5672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2571 0.2577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 -1.8047 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-0.7442 -0.9797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6021 -0.9797 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 -0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8877 -0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1732 -0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1732 0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8877 0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6021 0.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6021 2.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7771 1.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6021 1.4953 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4271 1.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0298 0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7443 0.6703 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
8 6 1 0 0 0 0
7 6 2 0 0 0 0
11 6 1 0 0 0 0
9 8 1 0 0 0 0
8 10 1 1 0 0 0
1 9 1 0 0 0 0
4 13 1 0 0 0 0
2 1 1 0 0 0 0
5 1 2 0 0 0 0
26 4 2 0 0 0 0
3 4 1 0 0 0 0
3 2 2 0 0 0 0
26 5 1 0 0 0 0
12 3 1 0 0 0 0
13 15 1 0 0 0 0
20 21 1 0 0 0 0
16 14 1 0 0 0 0
17 15 2 0 0 0 0
16 17 1 0 0 0 0
15 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
16 20 2 0 0 0 0
21 24 1 0 0 0 0
24 22 1 0 0 0 0
24 23 2 0 0 0 0
24 25 2 0 0 0 0
26 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023098
> <DATABASE_NAME>
foodb
> <SMILES>
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OS(O)(=O)=O)C=C2)C(I)=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1
> <INCHI_KEY>
XBQYQXVJBNDCGY-LBPRGKRZSA-N
> <FORMULA>
C15H12I3NO7S
> <MOLECULAR_WEIGHT>
731.037
> <EXACT_MASS>
730.746852693
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
49.25919997595305
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid
> <ALOGPS_LOGP>
0.40
> <JCHEM_LOGP>
3.3945851434663443
> <ALOGPS_LOGS>
-4.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
0.28656611085077177
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8201811592509296
> <JCHEM_PKA_STRONGEST_BASIC>
9.42903037155424
> <JCHEM_POLAR_SURFACE_AREA>
136.15
> <JCHEM_REFRACTIVITY>
123.41729999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.11e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
triiodothyronine sulfate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023098
> <GENERIC_NAME>
Triiodothyronine sulfate
$$$$