Mrv1572004251602362D          

 23 22  0  0  0  0            999 V2000
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  4  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20  5  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021148

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3

> <INCHI_KEY>
CGIHFIDULQUVJG-UHFFFAOYSA-N

> <FORMULA>
C20H42O3

> <MOLECULAR_WEIGHT>
330.553

> <EXACT_MASS>
330.313395212

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
42.660198536660495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7,11,15-tetramethylhexadecane-1,2,3-triol

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
5.131972669333334

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.73388292102107

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.16662501425252

> <JCHEM_PKA_STRONGEST_BASIC>
-2.975841991624076

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
98.35389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phytantriol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phytantriol

$$$$