Dihydroperillic acid (trans-)
  Mrv2104 06072104282D          

 12 12  0  0  1  0            999 V2000
    4.9828   -6.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9828   -7.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973   -7.4827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4117   -7.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117   -6.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973   -5.8326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6973   -5.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973   -8.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9828   -4.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117   -4.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117   -8.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9828   -8.7202    0.0000 C   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  6  0  0  0
  3  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001000

> <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-DTORHVGOSA-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>
18.861977363456948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1s,4s)-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>
47.321600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$