Mrv0541 05061308372D          

 24 23  0  0  0  0            999 V2000
   -8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB014364

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCC(=O)CC(O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-22(24)20-21(23)18-16-6-4-2/h21,23H,3-20H2,1-2H3

> <INCHI_KEY>
BTQBYWOOCWQDQS-UHFFFAOYSA-N

> <FORMULA>
C22H44O2

> <MOLECULAR_WEIGHT>
340.5836

> <EXACT_MASS>
340.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
46.19359404092609

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxydocosan-8-one

> <ALOGPS_LOGP>
8.20

> <JCHEM_LOGP>
7.834207740333332

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.19689014344606

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.082041443001216

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7614646119952395

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
105.18109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxydocosan-8-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014364

> <GENERIC_NAME>
6-Hydroxy-8-docosanone

$$$$