70684
  -OEChem-11182216323D

 10  9  0     0  0  0  0  0  0999 V2000
    3.0000   -0.0719    0.0148 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    0.8568    0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    1.4375   -0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -1.3835   -0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295   -0.8605   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    0.2324   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -0.2107    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405   -1.4683    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -1.4690   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921    0.6053    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17135

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C(=O)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)

> <INCHI_KEY>
PRRZDZJYSJLDBS-UHFFFAOYSA-N

> <FORMULA>
C3H3BrO3

> <MOLECULAR_WEIGHT>
166.958

> <EXACT_MASS>
165.926557

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.015938333449224764

> <JCHEM_AVERAGE_POLARIZABILITY>
10.34492836533802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-bromo-2-oxopropanoic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.788713026

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.131088923357225

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7912445760953353

> <JCHEM_PKA_STRONGEST_BASIC>
-9.902696131257606

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
25.726399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromopyruvic acid

> <JCHEM_VEBER_RULE>
0

$$$$