Mrv2104 09282323582D          

 14 15  0  0  0  0            999 V2000
    9.8160   -9.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9912   -9.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4048   -9.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9912   -8.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2010   -7.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196   -8.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196   -9.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2010   -9.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1992  -10.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5384   -8.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310   -8.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1992   -6.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4834   -6.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124   -6.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003054

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)OC2(CCC1(O)CC2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O4/c1-8(2)10(13)5-3-9(14-8,4-6-10)7(11)12/h13H,3-6H2,1-2H3,(H,11,12)

> <INCHI_KEY>
LSEPOHWNZOWWQA-UHFFFAOYSA-N

> <FORMULA>
C10H16O4

> <MOLECULAR_WEIGHT>
200.234

> <EXACT_MASS>
200.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003119560830747142

> <JCHEM_AVERAGE_POLARIZABILITY>
20.404930923850486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3,3-dimethyl-2-oxabicyclo[2.2.2]octane-1-carboxylic acid

> <JCHEM_LOGP>
0.6926273603333328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.681059221445294

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.915750182113749

> <JCHEM_PKA_STRONGEST_BASIC>
-3.378077013026123

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
48.79820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3,3-dimethyl-2-oxabicyclo[2.2.2]octane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$