Mrv1909 02102015362D          

 23 23  0  0  0  0            999 V2000
   -2.8580    0.4124    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
   -1.4290    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4125    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    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    0.4124    0.0000 C   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
    3.5723    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.8249    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
    0.7143    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  1  2  0  0  0  0
  2  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4  3  2  0  0  0  0
  4  7  1  0  0  0  0
  5  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 18 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 21 18  1  0  0  0  0
 23 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  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>
SQQWBSBBCSFQGC-JLHYYAGUSA-N

> <FORMULA>
C19H26O4

> <MOLECULAR_WEIGHT>
318.4073

> <EXACT_MASS>
318.18310932

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
36.45225371725425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.718903581971888

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
96.18439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ubiquinone-1

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08690

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ubiquinone Q2

> <SYNONYMS>
Coenzyme Q2; Ubiquinone 10; Ubiquinone-2

$$$$