Mrv1652307051701032D          

 18 18  0  0  0  0            999 V2000
    3.5722   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9499    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 O   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
    2.1434   -6.1875    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
    3.5722   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9499    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   -4.9499    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
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 17  2  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 18 14  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01524

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O5/c1-8-9(6-4-5-7-14)11(16)13(18-3)12(17-2)10(8)15/h14H,4-7H2,1-3H3

> <INCHI_KEY>
KDFSPVDOISNFFO-UHFFFAOYSA-N

> <FORMULA>
C13H18O5

> <MOLECULAR_WEIGHT>
254.282

> <EXACT_MASS>
254.11542368

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.791213128585902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.9005815843333337

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.91863944110273

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9588316824985066

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
68.9119

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.87e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01524

> <NAME>
QS4

$$$$