Mrv1909 02102015352D          

 18 18  0  0  0  0            999 V2000
   -0.7144   -0.8250    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
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.6500    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
    0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8250    0.0000 O   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
  8  1  2  0  0  0  0
  1  2  1  0  0  0  0
 10  2  1  0  0  0  0
  2  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4  3  1  0  0  0  0
  7  4  2  0  0  0  0
  5  4  1  0  0  0  0
 16  5  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
 17  6  1  0  0  0  0
  9 17  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  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>
SOECUQMRSRVZQQ-UHFFFAOYSA-N

> <FORMULA>
C14H18O4

> <MOLECULAR_WEIGHT>
250.2903

> <EXACT_MASS>
250.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.944539108011874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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 Q1

> <SYNONYMS>
Coenzyme Q1; Coenzyme Q5; CoQ1; Ubiquinone 5; Ubiquinone-1

$$$$