Mrv1533006051505432D          
 
 30 30  0  0  1  0            999 V2000
    9.1987   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -8.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3850   -8.7862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0862   -9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3850   -8.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8287   -8.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4887   -9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2312   -8.8275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9325   -9.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2312   -8.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750   -8.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3762   -9.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0775   -8.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0775   -8.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7787   -9.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7550   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0537   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087   -9.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100  -10.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -7.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100  -11.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926  -10.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 17 29  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026323

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(O)C(C)=C(C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3/b23-17+/t21-,22-/m1/s1

> <INCHI_KEY>
SUFZKUBNOVDJRR-WGEODTKDSA-N

> <FORMULA>
C28H48O2

> <MOLECULAR_WEIGHT>
416.69

> <EXACT_MASS>
416.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.35876619464044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethyl-5-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]benzene-1,4-diol

> <ALOGPS_LOGP>
8.65

> <JCHEM_LOGP>
10.317406219666667

> <ALOGPS_LOGS>
-6.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.849670687019803

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.01935979116185

> <JCHEM_PKA_STRONGEST_BASIC>
-5.881275504069717

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.20279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethyl-5-phytylquinol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phytylplastoquinol

$$$$