Thujan-3-ol
  Mrv2104 06072104192D          
  Mrv0541 01161316352D          
 11 12  0  0  1  0            999 V2000
    2.9195   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000093

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)C12CC1(O)C(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(9,11)6-9/h7-8,11H,4-6H2,1-3H3

> <INCHI_KEY>
IKXCCPWTSIENLL-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.839136258327195e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
18.549586292863626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-1-ol

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.1258948926666665

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.71746328399742

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7353815595795278

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
45.3234

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-isopropyl-2-methylbicyclo[3.1.0]hexan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$