Mrv1652301082022552D          

 27 26  0  0  0  0            999 V2000
   20.3963  -14.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1108  -12.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6847  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3991  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9701  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1136  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2557  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8281  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5412  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5426  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8267  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2571  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1122  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9715  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3977  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6860  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6832  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4006  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9688  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1150  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2542  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8295  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5398  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5439  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8253  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2585  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1108  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003081

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27)

> <INCHI_KEY>
MWMPEAHGUXCSMY-UHFFFAOYSA-N

> <FORMULA>
C25H50O2

> <MOLECULAR_WEIGHT>
382.6633

> <EXACT_MASS>
382.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.73534900271944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacosanoic acid

> <ALOGPS_LOGP>
9.73

> <JCHEM_LOGP>
10.25770076266667

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
118.49259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacosanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003081

> <GENERIC_NAME>
Pentacosanoic acid

$$$$