DBY
  Mrv0541 02241213332D          

 16 16  0  0  0  0            999 V2000
    0.0327    1.2318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472    0.8193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4617    1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    2.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327   -1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -1.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -2.4807    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -0.0057    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    0.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472    1.4032    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  5  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07637

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Br2NO3/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>
COESHZUDRKCEPA-ZETCQYMHSA-N

> <FORMULA>
C9H9Br2NO3

> <MOLECULAR_WEIGHT>
338.981

> <EXACT_MASS>
336.894918453

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6713090008364727

> <JCHEM_AVERAGE_POLARIZABILITY>
24.938155193832532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
0.04813561139795518

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.751807958842328

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.36206847765011385

> <JCHEM_PKA_STRONGEST_BASIC>
9.444507421249178

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
62.3428

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07637

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dibromotyrosine

> <SYNONYMS>
3,5-dibromo-L-tyrosine

$$$$