Mrv1718004091814502D          

 30 31  0  0  0  0            999 V2000
   -5.0016    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4307    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4306   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 11 12  1  0  0  0  0
  5 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 23 28  1  0  0  0  0
  1  7  1  0  0  0  0
  4 10  1  0  0  0  0
  3  9  1  0  0  0  0
  2  8  1  0  0  0  0
 26 30  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02036

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CCCC(C)CCC(O)=O)CCCC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O4/c1-17(9-7-10-18(2)12-13-23(27)28)11-8-15-26(6)16-14-22-21(5)24(29)19(3)20(4)25(22)30-26/h17-18,29H,7-16H2,1-6H3,(H,27,28)

> <INCHI_KEY>
FKTCHXAVPYGOSM-UHFFFAOYSA-N

> <FORMULA>
C26H42O4

> <MOLECULAR_WEIGHT>
418.618

> <EXACT_MASS>
418.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
50.91206114239987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)-4,8-dimethylundecanoic acid

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
8.011319068666667

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.80217888421269

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.044405650385452

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852614901830849

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
123.28889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl)-4,8-dimethylundecanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02036

> <NAME>
CDMDHC

$$$$