Mrv0541 05061308332D          

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    5.9289   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7895   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3605   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0710   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM029463

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
JUSCOPQPCVPZIJ-UHFFFAOYSA-N

> <FORMULA>
C24H46O2

> <MOLECULAR_WEIGHT>
366.6208

> <EXACT_MASS>
366.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
49.593496797087965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetracosane-5,7-dione

> <ALOGPS_LOGP>
8.66

> <JCHEM_LOGP>
9.286872776

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812493656657729

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189170246119984

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
113.56079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracosane-5,7-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
5,7-Tetracosanedione

$$$$