Mrv1652309042000302D          

  5  4  0  0  0  0            999 V2000
   -1.0717    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003378

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3

> <INCHI_KEY>
ZTQSAGDEMFDKMZ-UHFFFAOYSA-N

> <FORMULA>
C4H8O

> <MOLECULAR_WEIGHT>
72.1057

> <EXACT_MASS>
72.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.317781240506022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanal

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.763142545333333

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.972134580297713

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944082299855082

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
20.946199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butoxide

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003378

> <GENERIC_NAME>
Butanal

$$$$