67532
  -OEChem-10051721063D

 24 24  0     1  0  0  0  0  0999 V2000
   -2.0595   -3.0165   -0.4533 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    2.4852    0.7090 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -0.7710    1.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156   -0.5593    0.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -1.4121    0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    1.2505   -0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278    0.8789   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    0.8466    0.0764 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1322    0.4954   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503    1.4778   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586   -0.8362   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830   -0.5586    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -1.1913   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    1.1226    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472   -0.2120    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    1.8819   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572    0.2087   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    1.5258    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    2.5157   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403   -1.5953   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037    1.3069    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012    2.1904   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -1.6763    2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -1.5214    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07637

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/COESHZUDRKCEPA-ZETCQYMHSA-N/SDF?record_type=3d

> <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

$$$$