Mrv0541 05061305362D          

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   41.7275   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.0131  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2986   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5789  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2934   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0079  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7224   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4368  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1513   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8658  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5802   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2947  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7237  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4381   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1526  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8671   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.0105  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.8684  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.2973  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.5841  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.8697   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8697   -8.7651    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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  6  4  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024958

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H72O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-36(37)34-6-4-2/h3-35H2,1-2H3

> <INCHI_KEY>
ACHLEYSDMHROKR-UHFFFAOYSA-N

> <FORMULA>
C36H72O

> <MOLECULAR_WEIGHT>
520.9563

> <EXACT_MASS>
520.558316926

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
76.012214726264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexatriacontan-5-one

> <ALOGPS_LOGP>
11.01

> <JCHEM_LOGP>
15.288980117333335

> <ALOGPS_LOGS>
-7.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346980353100353

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
168.07960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.84e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexatriacontan-5-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Hexatriacontanone

$$$$