Mrv0541 05061308332D          

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    6.5328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    4.8908    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
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 28 26  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029453

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H50O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-26(28)24-25(27)22-20-6-4-2/h3-24H2,1-2H3

> <INCHI_KEY>
XANVRSXHSSENGP-UHFFFAOYSA-N

> <FORMULA>
C26H50O2

> <MOLECULAR_WEIGHT>
394.674

> <EXACT_MASS>
394.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.8181846240361

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacosane-6,8-dione

> <ALOGPS_LOGP>
9.16

> <JCHEM_LOGP>
10.176010106

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8124873583184415

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189171706427095

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
122.76279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacosane-6,8-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
6,8-Hexacosanedione

$$$$