Mrv1533006081517292D          
 
  8  8  0  0  0  0            999 V2000
   13.3399   -9.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3399  -10.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6234   -9.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6234  -10.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0452  -10.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9181   -9.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6196   -8.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9181  -10.2807    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  2  0  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  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012507

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1CCCC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2

> <INCHI_KEY>
HJSLFCCWAKVHIW-UHFFFAOYSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.128

> <EXACT_MASS>
112.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.23690602222177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexane-1,3-dione

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.8209109033333337

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.177600420904934

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189404974474961

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
28.9406

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3 cyclohexanedione

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,3-Cyclohexanedione

> <CAS>
504-02-9

> <SYNONYMS>
cyclohexane-1,3-dione

$$$$