Mrv0541 02231220312D 22 23 0 0 1 0 999 V2000 14.9156 -15.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2656 -17.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4406 -17.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5030 -16.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1530 -16.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1530 -14.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2656 -18.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7405 -15.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6780 -17.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4406 -18.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7405 -17.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7405 -14.2548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0280 -17.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9156 -17.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9156 -14.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0280 -19.2556 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.1530 -17.8270 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 16.1530 -13.5403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2031 -17.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5030 -13.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5030 -14.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5030 -17.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 3 2 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 9 2 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 6 0 0 0 12 15 1 0 0 0 0 13 19 1 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 M END > <DATABASE_ID> FDB023783 > <DATABASE_NAME> foodb > <SMILES> N[C@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C=C1)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m1/s1 > <INCHI_KEY> CPCJBZABTUOGNM-GFCCVEGCSA-N > <FORMULA> C15H13I2NO4 > <MOLECULAR_WEIGHT> 525.077 > <EXACT_MASS> 524.893394749 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_AVERAGE_POLARIZABILITY> 38.432239055890356 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid > <ALOGPS_LOGP> 0.46 > <JCHEM_LOGP> 1.8695015556014722 > <ALOGPS_LOGS> -3.96 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.504080013009542 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.7536693906174272 > <JCHEM_PKA_STRONGEST_BASIC> 9.497536714228461 > <JCHEM_POLAR_SURFACE_AREA> 92.78000000000002 > <JCHEM_REFRACTIVITY> 100.06300000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.78e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 3,3'-diiodo-L-thyronine > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB023783 > <GENERIC_NAME> 3,3'-Diiodothyronine $$$$