UQ2
  Mrv0541 02241214152D          

 23 23  0  0  0  0            999 V2000
    1.4514   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514   -2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -3.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -4.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    0.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    3.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210    3.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    3.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -3.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 20  2  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08690

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C(=O)C(C\C=C(/C)CCC=C(C)C)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+

> <INCHI_KEY>
InChIKey=SQQWBSBBCSFQGC-JLHYYAGUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.77824078990961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
318.18310932

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.878414091

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
318.4073

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.718903581971888

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
96.1844

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ubiquinone 10

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08690

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
UBIQUINONE-2

$$$$