Mrv2104 09292300042D          

 13 14  0  0  0  0            999 V2000
    8.6797   -8.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547   -8.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2685   -9.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547   -7.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0647   -7.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834   -7.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834   -8.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0647   -8.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021   -8.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3947   -7.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -6.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472   -5.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760   -5.8535    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 10  1  0  0  0  0
  5 11  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
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003056

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)OC2(CCC1CC2)C(O)=O

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

> <INCHI_KEY>
PBQMCXSYTJGSET-UHFFFAOYSA-N

> <FORMULA>
C10H16O3

> <MOLECULAR_WEIGHT>
184.235

> <EXACT_MASS>
184.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9987155477242139

> <JCHEM_AVERAGE_POLARIZABILITY>
19.576625499245065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-dimethyl-2-oxabicyclo[2.2.2]octane-1-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>
4.10927617383702

> <JCHEM_PKA_STRONGEST_BASIC>
-4.278265804297284

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
47.347100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$