Mrv1718006231817562D          

  8  8  0  0  0  0            999 V2000
    0.0000   -0.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -0.4092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7122   -0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14121

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB14121

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Parasorbic acid

> <SYNONYMS>
(+)-Parasorbinsaeure; (S)-(+)-5,6-Dihydro-6-methyl-2H-pyran-2-one; 2-Hexen-5,1-olide; 5-Hydroxy-2-hexenoic acid lactone; gamma-Hexenolactone; Parascorbic acid; Sorbic oil

> <PRODUCTS>
M-Frumax22

$$$$