Mrv2104 09302317572D          

 11 12  0  0  0  0            999 V2000
   10.0456   -6.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0456   -7.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3311   -6.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3311   -8.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6166   -6.9276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6166   -7.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3311   -7.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8706   -7.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4581   -8.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3311   -5.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9022   -6.5151    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  1  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  2  0  0  0  0
  5 11  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB003069

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)C2CC1C(=C)[C@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7?,8?,9-/s2

> <INCHI_KEY>
LCYXQUJDODZYIJ-PHLFWTGMNA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.050600042775998e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
17.879633531696186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol

> <JCHEM_LOGP>
1.628784049666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.937417626307106

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5139735302532713

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
45.1653

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$