Mrv0541 05061312222D          

 31 30  0  0  0  0            999 V2000
  -13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5171    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6592    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9448    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    6.3197    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  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  6  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 28 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034201

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-29(31)27-28(30)25-23-6-4-2/h28-31H,3-27H2,1-2H3

> <INCHI_KEY>
DAGYDJHSDMRWJX-UHFFFAOYSA-N

> <FORMULA>
C29H60O2

> <MOLECULAR_WEIGHT>
440.7855

> <EXACT_MASS>
440.459331164

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
62.063667359582126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonacosane-6,8-diol

> <ALOGPS_LOGP>
9.63

> <JCHEM_LOGP>
10.509986127666668

> <ALOGPS_LOGS>
-7.16

> <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>
138.5266

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonacosane-6,8-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
erythro-6,8-Nonacosanediol

$$$$