Mrv2104 09292300262D          

 13 14  0  0  0  0            999 V2000
    6.2862   -4.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2881   -5.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065   -6.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065   -7.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2881   -7.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -6.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181   -6.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784   -7.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9033   -7.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784   -6.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896   -7.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3146   -7.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765   -8.5676    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  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003059

> <DATABASE_NAME>
phytohub

> <SMILES>
CC12CCC(CC1)C(C)(O2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H16O3/c1-9-5-3-7(4-6-9)10(2,13-9)8(11)12/h7H,3-6H2,1-2H3,(H,11,12)

> <INCHI_KEY>
XDHKYJMADYAFIJ-UHFFFAOYNA-N

> <FORMULA>
C10H16O3

> <MOLECULAR_WEIGHT>
184.235

> <EXACT_MASS>
184.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9987155773921748

> <JCHEM_AVERAGE_POLARIZABILITY>
19.474813218196612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
1.773973395333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.109266129593782

> <JCHEM_PKA_STRONGEST_BASIC>
-4.278265836903362

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
47.347100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$