176
  -OEChem-10051720103D

  8  7  0     0  0  0  0  0  0999 V2000
   -0.3035    1.2890   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -0.8878   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -0.3516   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907   -0.0496    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.0570   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    0.0676    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -1.4356    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    1.5081   -0.0008 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
  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  END
> <DATABASE_ID>
DB03166

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(O)=O

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

> <INCHI_KEY>
QTBSBXVTEAMEQO-UHFFFAOYSA-N

> <FORMULA>
C2H4O2

> <MOLECULAR_WEIGHT>
60.052

> <EXACT_MASS>
60.021129372

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9965172324271198

> <JCHEM_AVERAGE_POLARIZABILITY>
5.338057886014139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
12.643699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$