Mrv1652303202019002D          

  7  7  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01459

> <DATABASE_NAME>
YMDB

> <SMILES>
O=CC1=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>
96.0841

> <EXACT_MASS>
96.021129372

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
8.866332628341945

> <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_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.02289615661734

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
25.0329

> <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

> <YMDB_ID>
YMDB01459

> <GENERIC_NAME>
2-furancarboxaldehyde

> <SYNONYMS>
2-Formylfuran; 2-Furaldehyde; 2-Furanaldehyde; 2-Furancarbonal; 2-Furancarboxaldehyde (furfural); 2-furancarboxyaldehyde; 2-Furankarbaldehyd; 2-Furfural; 2-Furfuraldehyde; 2-Furil-metanale; 2-Furyl-methanal; 2-Furylaldehyde; 2-Furylaldehyde xypropane; 2-Furylcarboxaldehyde; 2-Furylmethanal; 5-Nitro-2-furancarboxaldehyde (2-hydroxyethyl)hydrazone; alpha-Furole; Cyclic aldehyde; Fural; Furaldehyde; Furale; furan-2-aldehyde; furan-2-carbaldehyde; Furancarbonal; furancarboxaldehyde (furfural); Furfural; furfural (2-furancarboxaldehyde); furfural * 2-Furancarboxaldehyde; Furfuraldehyde; Furfurale; Furfuralu; Furfurol; Furfurole; Furfurylaldehyde; Furol; Furole; Pyromucic aldehyde; Qo furfural

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