Mrv1652304272018552D          

  8  8  0  0  0  0            999 V2000
    0.4718   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01663

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3

> <INCHI_KEY>
CFAKWWQIUFSQFU-UHFFFAOYSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.1265

> <EXACT_MASS>
112.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.50257635004693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-methylcyclopent-2-en-1-one

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
0.7661526796666664

> <ALOGPS_LOGS>
0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.341905061635345

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6421107259681227

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
30.9891

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclotene

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01663

> <GENERIC_NAME>
Cyclotene

> <SYNONYMS>
2-Cyclopenten-1-one, 2-hydroxy-3-methyl-; 2-Hydroxy-1-methylcyclopenten-3-one; 2-Hydroxy-3-methyl-2-cyclopenten-1-one; 2-Hydroxy-3-methyl-2-cyclopenten-1-one (Cyclotene); 2-hydroxy-3-methyl-2-cyclopenten1-one (cycloten); 2-Hydroxy-3-methyl-2-cyclopentene-1-one(cyclotene); 2-hydroxy-3-methyl-2-cyclopentenone; 2-Hydroxy-3-methylcyclopent-2-en-1-one; 2-hydroxy-3-methylcyclopent-2-enone; 2-Hydroxy-3-methylcyclopentenone; 3-Methyl-1,2-cyclopentanedione (cyclotene); Corylon; Corylone; Cycloten; Maple lactone; Methylcyclopentenolone

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