UQ1
  Mrv0541 02241214152D          

 18 18  0  0  0  0            999 V2000
    0.9611   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    0.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756   -1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756   -2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -2.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    2.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    2.6406    0.0000 C   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 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08689

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3

> <INCHI_KEY>
InChIKey=SOECUQMRSRVZQQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.85193935862737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
250.120509064

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.218699816000001

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
250.2903

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.718903579766058

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
72.3818

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ubiquinone-1

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08689

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
UBIQUINONE-1

$$$$