Dihydroperillic acid (cis-)
  Mrv2104 06072104282D          

 12 12  0  0  1  0            999 V2000
    6.0091   -6.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0091   -6.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7235   -7.2430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4380   -6.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380   -6.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7235   -5.5929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7235   -4.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7235   -8.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380   -8.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0091   -8.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0091   -4.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380   -4.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  4  5  1  0  0  0  0
  3  4  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  3  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001001

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)[C@H]1CC[C@@H](CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h8-9H,1,3-6H2,2H3,(H,11,12)/t8-,9-

> <INCHI_KEY>
XZOBEDLKVOHSSH-KYZUINATSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9913740759976094

> <JCHEM_AVERAGE_POLARIZABILITY>
19.220124260785795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1r,4r)-4-(prop-1-en-2-yl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.5611175500000005

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.939568069425187

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
47.3216

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1r,4r)-4-(prop-1-en-2-yl)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$