TYI
Mrv1652305261923582D
16 16 0 0 0 0 999 V2000
-0.0572 1.2630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6573 0.8505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6573 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0572 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0572 -1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7716 -1.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7716 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4861 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4861 -1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2006 -1.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3718 1.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3718 2.0880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0863 0.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7716 -2.4495 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.2006 0.0255 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
0.1516 0.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 1 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
6 9 2 0 0 0 0
6 14 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023181
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](N)(CC1=CC(I)=C(O)C(I)=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
> <INCHI_KEY>
NYPYHUZRZVSYKL-ZETCQYMHSA-N
> <FORMULA>
C9H9I2NO3
> <MOLECULAR_WEIGHT>
432.9816
> <EXACT_MASS>
432.867179999
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
29.104949295435578
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
> <ALOGPS_LOGP>
-0.70
> <JCHEM_LOGP>
0.3690120783842349
> <ALOGPS_LOGS>
-2.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.248809557381356
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4803141368137829
> <JCHEM_PKA_STRONGEST_BASIC>
9.448403835672156
> <JCHEM_POLAR_SURFACE_AREA>
83.55
> <JCHEM_REFRACTIVITY>
73.82220000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.19e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,5-diiodotyrosine
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023181
> <GENERIC_NAME>
3,5-Diiodo-L-tyrosine
$$$$