Mrv0541 05061305232D          

 31 30  0  0  0  0            999 V2000
  -11.7414   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5980   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4546   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2637   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9782   -6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  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
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002508

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C29H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29(31)27-24-21-18-16-19-22-25-28-30/h29-31H,2-28H2,1H3

> <INCHI_KEY>
HMYFTPQNKKROFX-UHFFFAOYSA-N

> <FORMULA>
C29H60O2

> <MOLECULAR_WEIGHT>
440.7855

> <EXACT_MASS>
440.459331164

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
62.67409150312831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonacosane-1,10-diol

> <ALOGPS_LOGP>
9.80

> <JCHEM_LOGP>
10.532820044000003

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.484172992642346

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1986652501732644

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
138.8294

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonacosane-1,10-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002508

> <GENERIC_NAME>
1,10-Nonacosanediol

$$$$