6227
  -OEChem-10051719503D

  8  7  0     0  0  0  0  0  0999 V2000
    2.1886   -0.0731    0.2286 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    0.5836    0.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -1.2931   -0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    0.8553   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -0.0727   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496    1.1076   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    1.7493    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   -0.0356    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02198

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)

> <INCHI_KEY>
KDPAWGWELVVRCH-UHFFFAOYSA-N

> <FORMULA>
C2H3BrO2

> <MOLECULAR_WEIGHT>
138.948

> <EXACT_MASS>
137.931641987

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999956450901738

> <JCHEM_AVERAGE_POLARIZABILITY>
8.392641711059916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromoacetic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.49949335833333336

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.63899808037616

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
20.3804

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$