Mrv0541 05061305512D          

 38 37  0  0  0  0            999 V2000
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    8.3150   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9770   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.2625   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5480   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8336   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4046   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6901   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5993   -8.0506    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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM025215

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H74O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-36(38)34-35(37)32-30-8-6-4-2/h35-38H,3-34H2,1-2H3

> <INCHI_KEY>
KOOOARAKYHSCME-UHFFFAOYSA-N

> <FORMULA>
C36H74O2

> <MOLECULAR_WEIGHT>
538.9716

> <EXACT_MASS>
538.568881612

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
77.4336891551207

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexatriacontane-7,9-diol

> <ALOGPS_LOGP>
10.42

> <JCHEM_LOGP>
13.621966782666668

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.58002737258288

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221345069334

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720832863263345

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
170.7336

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexatriacontane-7,9-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
erythro-7,9-Hexatriacontanediol

> <CAS>
193419-75-9

$$$$