175
  -OEChem-07111818493D

  7  6  0     0  0  0  0  0  0999 V2000
   -0.6906   -1.1195    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6023    1.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    0.0025    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    0.4532   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -1.0820    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    0.4539    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
DBMET01513

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1

> <INCHI_KEY>
QTBSBXVTEAMEQO-UHFFFAOYSA-M

> <FORMULA>
C2H3O2

> <MOLECULAR_WEIGHT>
59.044

> <EXACT_MASS>
59.01330434

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
4.955986793934291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetate

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.480800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetate

> <JCHEM_VEBER_RULE>
0

$$$$