Mrv0541 02241221432D          

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   27.3276  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6118  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023763

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3

> <INCHI_KEY>
LZBJUTTUMRSJBP-UHFFFAOYSA-N

> <FORMULA>
C31H60O2

> <MOLECULAR_WEIGHT>
464.8069

> <EXACT_MASS>
464.459331164

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
64.28852787131162

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriacontane-14,16-dione

> <ALOGPS_LOGP>
9.99

> <JCHEM_LOGP>
12.398853431

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.785608846021204

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189171717423145

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
145.7678

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hentriacontane-14,16-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hentriacontane-14,16-dione

> <CAS>
24724-84-3

$$$$