Mrv2104 09302317402D          

 13 14  0  0  0  0            999 V2000
    9.9085   -6.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1941   -6.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1941   -8.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4796   -6.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4796   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1941   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7335   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3210   -8.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1941   -5.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085   -5.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4796   -5.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652   -8.0388    0.0000 O   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
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003067

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)C2CC1C(=CC2O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H14O3/c1-10(2)6-4-7(10)8(11)3-5(6)9(12)13/h3,6-8,11H,4H2,1-2H3,(H,12,13)

> <INCHI_KEY>
SYDZOQFXNKMDCF-UHFFFAOYNA-N

> <FORMULA>
C10H14O3

> <MOLECULAR_WEIGHT>
182.219

> <EXACT_MASS>
182.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9974447817030875

> <JCHEM_AVERAGE_POLARIZABILITY>
19.07750020607406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid

> <JCHEM_LOGP>
0.8404967083333338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.55254236953753

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.408543904332071

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0245678974545704

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
47.878

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$