Mrv0541 05061305512D          

 35 34  0  0  0  0            999 V2000
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    8.5361    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4691    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7546    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0401    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1823    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678    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
  3  1  1  0  0  0  0
  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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 35 33  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025207

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H68O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-33(35)31-32(34)29-27-25-8-6-4-2/h32-35H,3-31H2,1-2H3

> <INCHI_KEY>
GZDHMHSDMDWLIJ-UHFFFAOYSA-N

> <FORMULA>
C33H68O2

> <MOLECULAR_WEIGHT>
496.8918

> <EXACT_MASS>
496.52193142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
70.5626207822253

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tritriacontane-8,10-diol

> <ALOGPS_LOGP>
10.16

> <JCHEM_LOGP>
12.288260787666667

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.580027371899458

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221344385912

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7208328638611983

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
156.9306

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tritriacontane-8,10-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
erythro-8,10-Tritriacontanediol

> <CAS>
193419-79-3

$$$$