Mrv1652309272007392D          

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10011.713910010.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB007105

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3

> <INCHI_KEY>
NOPFSRXAKWQILS-UHFFFAOYSA-N

> <FORMULA>
C22H46O

> <MOLECULAR_WEIGHT>
326.6

> <EXACT_MASS>
326.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
47.2711929228291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
docosan-1-ol

> <ALOGPS_LOGP>
9.31

> <JCHEM_LOGP>
8.807557916

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
104.95289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docosanol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB007105

> <GENERIC_NAME>
Docosan-1-ol

$$$$