Mrv1652305261923572D          

  7  6  0  0  0  0            999 V2000
   -1.1092   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    0.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008073

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC(O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3

> <INCHI_KEY>
ZOCHHNOQQHDWHG-UHFFFAOYSA-N

> <FORMULA>
C6H14O

> <MOLECULAR_WEIGHT>
102.1748

> <EXACT_MASS>
102.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
12.986732556520872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexan-3-ol

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.7444193656666664

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.34588318285935

> <JCHEM_PKA_STRONGEST_BASIC>
-1.33531069581732

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
31.0777

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hexanol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008073

> <GENERIC_NAME>
3-Hexanol

$$$$