Mrv1652307051701072D          

 22 22  0  0  0  0            999 V2000
    3.5723   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21  2  1  0  0  0  0
 21 17  1  0  0  0  0
 22  3  1  0  0  0  0
 22 18  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01522

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O5/c1-12-13(10-8-6-4-5-7-9-11-18)15(20)17(22-3)16(21-2)14(12)19/h18H,4-11H2,1-3H3

> <INCHI_KEY>
QKXDOCZNGMEBCG-UHFFFAOYSA-N

> <FORMULA>
C17H26O5

> <MOLECULAR_WEIGHT>
310.39

> <EXACT_MASS>
310.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.293889550920824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(8-hydroxyoctyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.6788562443333332

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843942821991913

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9914450153463839

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
87.31589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(8-hydroxyoctyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01522

> <NAME>
QS8

$$$$