Mrv1652304202019192D          

 24 25  0  0  0  0            999 V2000
 9998.918510000.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.060610000.8250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4895 9998.3499    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0606 9999.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9185 9999.1749    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
10000.349010001.6500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
10001.7763 9999.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4900 9999.5885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.2057 9999.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9193 9999.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.2057 9998.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.490010000.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.204010000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.489610000.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.775010000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7750 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4895 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2040 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.062710000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.348310000.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.633710000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6337 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3482 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0627 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  1 21  1  0  0  0  0
 22  5  1  0  0  0  0
 24  7  1  0  0  0  0
 20  6  1  0  0  0  0
  1 13  1  0  0  0  0
 15  2  1  0  0  0  0
 16  4  1  0  0  0  0
 17  3  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006142

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1

> <INCHI_KEY>
XUIIKFGFIJCVMT-LBPRGKRZSA-N

> <FORMULA>
C15H11I4NO4

> <MOLECULAR_WEIGHT>
776.87

> <EXACT_MASS>
776.686681525

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
49.401554616111895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
3.7273070498224867

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.426761076989792

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2734558653923598

> <JCHEM_PKA_STRONGEST_BASIC>
9.433364269995794

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
126.78799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levothyroxine

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24025

> <GENERIC_NAME>
Thyroxine

$$$$