68238
  -OEChem-10051719453D

 24 24  0     0  0  0  0  0  0999 V2000
    0.0015    2.6571   -0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018   -2.6572    0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    0.6724    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    0.6708    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -0.6707   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -0.6723   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.4276   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -1.4276    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161    1.5378    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    1.5350    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182   -1.5349   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -1.5380   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    2.3314    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    0.9937    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788    2.0044   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244    0.9899    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    2.3286    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810    2.0014   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779   -2.0035    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -2.3269   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252   -0.9893   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   -2.3297   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747   -2.0071    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -0.9937   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01927

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WAMKWBHYPYBEJY-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$