Mrv0541 05061312222D          

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    6.3927    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1059    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    7.0342    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>
CHEM034202

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H64O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31(33)29-30(32)27-25-6-4-2/h30-33H,3-29H2,1-2H3

> <INCHI_KEY>
QNOXEINYPHZJBN-UHFFFAOYSA-N

> <FORMULA>
C31H64O2

> <MOLECULAR_WEIGHT>
468.8387

> <EXACT_MASS>
468.490631292

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
66.36074018852095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriacontane-6,8-diol

> <ALOGPS_LOGP>
9.94

> <JCHEM_LOGP>
11.399123457666667

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.580027470301903

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221442789168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720832777780089

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
147.7286

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hentriacontane-6,8-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
erythro-6,8-Hentriacontanediol

> <CAS>
155800-88-7

$$$$