Mrv0541 05061308322D          

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    7.9618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
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 29 27  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029447

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C27H52O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-27(29)25-26(28)23-21-19-8-6-4-2/h3-25H2,1-2H3

> <INCHI_KEY>
UHOATHBKSXXQRF-UHFFFAOYSA-N

> <FORMULA>
C27H52O2

> <MOLECULAR_WEIGHT>
408.7006

> <EXACT_MASS>
408.396730908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.79247447350349

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptacosane-8,10-dione

> <ALOGPS_LOGP>
9.32

> <JCHEM_LOGP>
10.620578771

> <ALOGPS_LOGS>
-7.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812487252071183

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189171717423154

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
127.36379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptacosane-8,10-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
8,10-Heptacosanedione

$$$$