284
  -OEChem-12072112563D

  5  4  0     0  0  0  0  0  0999 V2000
   -1.1685    0.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146    0.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -0.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -1.4875    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142    1.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01942

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)

> <INCHI_KEY>
BDAGIHXWWSANSR-UHFFFAOYSA-N

> <FORMULA>
CH2O2

> <MOLECULAR_WEIGHT>
46.0254

> <EXACT_MASS>
46.005479308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.3809461506439285e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
3.3726324710144535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
formic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.2720444223333333

> <ALOGPS_LOGS>
1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2691179843154865

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
8.1532

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid

> <JCHEM_VEBER_RULE>
1

$$$$