Mrv0541 05061304572D          

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    8.9782   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270   -6.0177    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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 11  9  1  0  0  0  0
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 32 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023607

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(O)CC(=O)CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C30H60O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-30(32)28-29(31)26-24-22-10-8-6-4-2/h30,32H,3-28H2,1-2H3

> <INCHI_KEY>
JEVBMUVAWTUWJK-UHFFFAOYSA-N

> <FORMULA>
C30H60O2

> <MOLECULAR_WEIGHT>
452.7962

> <EXACT_MASS>
452.459331164

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
62.98055937978194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxytriacontan-9-one

> <ALOGPS_LOGP>
9.91

> <JCHEM_LOGP>
11.390757060333332

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.196888177447608

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.082041232406706

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7614646980796618

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
141.9891

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxytriacontan-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+)-11-Hydroxy-9-triacontanone

$$$$