Mrv2104 10032320512D          

 13 14  0  0  0  0            999 V2000
   11.1925   -8.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8052   -7.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7916   -6.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0711   -6.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3593   -6.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3811   -7.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0961   -7.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4499   -8.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7304   -9.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8774   -9.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0689   -5.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3597   -5.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7808   -5.1098    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  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
 11 12  1  0  0  0  0
  8  1  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003076

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)OC2CC(CCC12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H16O3/c1-10(2)7-4-3-6(9(11)12)5-8(7)13-10/h6-8H,3-5H2,1-2H3,(H,11,12)

> <INCHI_KEY>
JJEXPXIJOIGQOA-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>
-0.9963369231587059

> <JCHEM_AVERAGE_POLARIZABILITY>
19.9215474877629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,8-dimethyl-7-oxabicyclo[4.2.0]octane-4-carboxylic acid

> <JCHEM_LOGP>
1.332144178333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.565439804085872

> <JCHEM_PKA_STRONGEST_BASIC>
-4.189646733687148

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
47.363800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8,8-dimethyl-7-oxabicyclo[4.2.0]octane-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$