DQN
  Mrv0541 02231215502D          

 12 12  0  0  0  0            999 V2000
    0.7145    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01927

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C)C(=O)C(C)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3

> <INCHI_KEY>
WAMKWBHYPYBEJY-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.93038558633308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetramethylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.6063157686666667

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.425296374816284

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
48.4572

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01927

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01265

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Duroquinone

$$$$