Mrv1909 02282023082D          

 26 27  0  0  0  0            999 V2000
   -0.3572   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.4749    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 12  8  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
  1 14  1  0  0  0  0
  5 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 10 22  1  0  0  0  0
 16 23  1  0  0  0  0
  3 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05035

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=C(O)C=CC(OC2=C(Br)C=C(NC(=O)CC(O)=O)C=C2Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)

> <INCHI_KEY>
VPCSYAVXDAUHLT-UHFFFAOYSA-N

> <FORMULA>
C18H17Br2NO5

> <MOLECULAR_WEIGHT>
487.144

> <EXACT_MASS>
484.947349

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0006658146819567

> <JCHEM_AVERAGE_POLARIZABILITY>
40.46640253408509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}carbamoyl)acetic acid

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
5.082420891999999

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.165945228090967

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2100116141964854

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7324358409035834

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
104.92319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05035

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Eprotirome

> <SYNONYMS>
Eprotirome

$$$$