441575
  -OEChem-06231817563D

 16 16  0     1  0  0  0  0  0999 V2000
    0.0429    1.0147    0.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    1.1331    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    0.2583   -0.3522 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1727   -1.1408    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    1.0241    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -1.7505    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633   -1.0023   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    0.4634    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    0.2113   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -1.1187    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -1.7542   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495    0.5080   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.0284   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    1.1560    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -2.8323   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -1.4556   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14121

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1CC=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3/t5-/m0/s1

> <INCHI_KEY>
DYNKRGCMLGUEMN-YFKPBYRVSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.128

> <EXACT_MASS>
112.052429498

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.226451436685085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-6-methyl-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.2418518183333331

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.799839660398484

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
30.4212

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
parasorbic acid

> <JCHEM_VEBER_RULE>
1

$$$$