Perillic acid-8,9-diol
  Mrv2104 06072104282D          

 14 14  0  0  0  0            999 V2000
    2.8857   -3.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607   -3.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -3.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -2.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135    0.7969    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
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000999

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(O)(CO)C1CCC(=CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H16O4/c1-10(14,6-11)8-4-2-7(3-5-8)9(12)13/h2,8,11,14H,3-6H2,1H3,(H,12,13)

> <INCHI_KEY>
OEPVVGSSFNHCPB-UHFFFAOYNA-N

> <FORMULA>
C10H16O4

> <MOLECULAR_WEIGHT>
200.234

> <EXACT_MASS>
200.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9974361946241749

> <JCHEM_AVERAGE_POLARIZABILITY>
21.140570473211596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1,2-dihydroxypropan-2-yl)cyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.3190801400000002

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.86558685278209

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.410024077030334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0717695803368095

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
51.7228

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(1,2-dihydroxypropan-2-yl)cyclohex-1-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$