Mrv0541 02231216412D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03085

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)

> <INCHI_KEY>
InChIKey=AEMRFAOFKBGASW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
6.195837007972225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
76.016043994

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxyacetic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.0405937603333335

> <ALOGPS_LOGS>
0.90

> <JCHEM_MASS>
76.0514

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.780077957574235

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.526322592592504

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6133096708862027

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
14.345899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03085

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hydroxyacetic Acid

$$$$