7362
  -OEChem-07252215073D

 11 11  0     0  0  0  0  0  0999 V2000
   -0.6263    1.1312    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   -0.3523    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    0.1243    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    0.5449   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    0.4756   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -2.0684   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446   -1.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    1.2219   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    1.5538   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16856

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H

> <INCHI_KEY>
HYBBIBNJHNGZAN-UHFFFAOYSA-N

> <FORMULA>
C5H4O2

> <MOLECULAR_WEIGHT>
96.085

> <EXACT_MASS>
96.021129369

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009477356387680942

> <JCHEM_AVERAGE_POLARIZABILITY>
8.866055452677202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
furan-2-carbaldehyde

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.7459948046666665

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.02289615661734

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
25.032900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bran oil

> <JCHEM_VEBER_RULE>
1

$$$$