Mrv0541 02241218552D          

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    0.3605   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0823   -2.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4457   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4457    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    2.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000884

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h26H,2-25H2,1H3

> <INCHI_KEY>
QAXXQMIHMLTJQI-UHFFFAOYSA-N

> <FORMULA>
C26H52O

> <MOLECULAR_WEIGHT>
380.6905

> <EXACT_MASS>
380.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.84660404639361

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacosanal

> <ALOGPS_LOGP>
10.34

> <JCHEM_LOGP>
10.543653175333334

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55551402037299

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
122.16819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.92e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cerotoyl

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000884

> <GENERIC_NAME>
Hexacosanal

$$$$