Mrv1652309272007372D          

 28 27  0  0  0  0            999 V2000
 9995.8190 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5339 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2489 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9637 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6786 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3942 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1078 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8234 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5371 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2528 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9684 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6820 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3977 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1154 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8290 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5446 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2582 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.9739 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1042 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3894 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6744 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9595 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2426 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5278 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8130 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0980 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3831 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0980 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB004035

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H52O2/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)28/h2-25H2,1H3,(H,27,28)

> <INCHI_KEY>
XMHIUKTWLZUKEX-UHFFFAOYSA-N

> <FORMULA>
C26H52O2

> <MOLECULAR_WEIGHT>
396.6899

> <EXACT_MASS>
396.396730908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.83465806631858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacosanoic acid

> <ALOGPS_LOGP>
9.87

> <JCHEM_LOGP>
10.702269427666668

> <ALOGPS_LOGS>
-7.34

> <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>
123.09359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacosanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB004035

> <GENERIC_NAME>
Hexacosaenoic acid

$$$$