Mrv0541 02231219382D          

 27 28  0  0  1  0            999 V2000
   23.6976  -15.3009    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   20.8397  -18.6009    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   23.6976  -18.6009    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   25.8411  -16.5384    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.1266  -16.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2687  -17.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5556  -16.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8397  -22.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4286  -17.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2536  -15.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2687  -22.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8397  -21.0760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5542  -21.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2687  -21.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5542  -22.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6976  -16.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9832  -19.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5542  -19.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2687  -18.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4122  -16.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9832  -17.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2687  -20.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9832  -16.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9832  -19.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5542  -19.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4122  -17.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6976  -17.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 20  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  8 15  1  0  0  0  0
 11 15  2  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00559

> <DATABASE_NAME>
drugbank

> <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_NEUTRAL_MICROSPECIES_CHARGE>
-1.0037075224547534

> <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_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
0.2865661108507715

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.82018115925093

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00559

> <NAME>
Triiodothyronine sulfate

$$$$