Mrv1909 07252219072D          

  8  8  0  0  0  0            999 V2000
   -0.0270   -0.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994    0.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201   -0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718   -0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250    0.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16856

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16856

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Furfural

> <SYNONYMS>
2-Formylofuran; 2-Furankarbaldehyd; 2-Furil-metanale; Furaldehyde; Furancarboxaldehyde; Furfurale; Pyromucic aldehyde

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