3698251
  -OEChem-10051720083D

  9  8  0     0  0  0  0  0  0999 V2000
    1.7804    0.0344    0.3758 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6751    1.2844   -0.0394 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3804   -0.8749    0.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191   -0.4718   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    0.0279   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341   -0.1112   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -1.5648   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -0.1213    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682   -0.3253    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  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  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
DB03085

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC(O)=O

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

> <INCHI_KEY>
AEMRFAOFKBGASW-UHFFFAOYSA-N

> <FORMULA>
C2H4O3

> <MOLECULAR_WEIGHT>
76.0514

> <EXACT_MASS>
76.016043994

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996641423261128

> <JCHEM_AVERAGE_POLARIZABILITY>
6.195837007972227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxyacetic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.0405937603333335

> <ALOGPS_LOGS>
0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.780077957574235

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.526322592592504

> <JCHEM_PKA_STRONGEST_BASIC>
-3.613309670886203

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$