Mrv0541 05061308332D          

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    7.1664   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5520   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0230   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
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  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM029461

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H46O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-24(26)22-23(25)20-18-8-6-4-2/h3-22H2,1-2H3

> <INCHI_KEY>
SXOSMRIOGCFODN-UHFFFAOYSA-N

> <FORMULA>
C24H46O2

> <MOLECULAR_WEIGHT>
366.6208

> <EXACT_MASS>
366.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
49.40535893915583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetracosane-7,9-dione

> <ALOGPS_LOGP>
8.56

> <JCHEM_LOGP>
9.286872776

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812487252870018

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189171717386056

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
113.56079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracosane-7,9-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
7,9-Tetracosanedione

$$$$