Mrv1909 08252218582D          

 24 24  0  0  0  0            999 V2000
   -3.9206    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179    0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512    0.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512   -0.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179    1.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512    1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258   -1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806    0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    0.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    0.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553    0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    0.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01521

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3

> <INCHI_KEY>
JGPMMRGNQUBGND-UHFFFAOYSA-N

> <FORMULA>
C19H30O5

> <MOLECULAR_WEIGHT>
338.444

> <EXACT_MASS>
338.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010077246845264754

> <JCHEM_AVERAGE_POLARIZABILITY>
39.560477060976496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.5679935743333338

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9914450153462842

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
96.51789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
idebenone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01521

> <NAME>
QS10

$$$$