Sabinene-hydrate (cis)
  Mrv2104 06072104192D          
  Mrv0541 01161311572D          
 11 12  0  0  1  0            999 V2000
    2.2425    1.5536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7275    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.4737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7434    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    1.2987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1224   -0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073   -0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    2.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    2.3624    0.0000 C   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
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  1  6  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  1  0  0  0
  1 11  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000084

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)[C@]12C[C@H]1[C@@](C)(O)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10-/m0/s1

> <INCHI_KEY>
KXSDPILWMGFJMM-GUBZILKMSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0189088454446897e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
18.640977270844665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.8920337026666663

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.131154204711283

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9918331508592839

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
45.554399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-(+/-)-4-thujanol

> <JCHEM_VEBER_RULE>
1

$$$$