Mrv1652303182021543D          

 14 14  0  0  0  0            999 V2000
   -0.0107   -2.4129    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -0.7015   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -0.3480   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    1.9202   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -0.0477    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701   -1.2230    1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.7740    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    0.0763   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832    1.0140    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -1.1783    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    0.7297   -0.2868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3349    0.1326    0.3958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4107    0.6442   -0.5325 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3356    1.1075    0.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000555

> <DATABASE_NAME>
CDB

> <SMILES>
C[C@H](O)\C=C\[C@@H]1C(C)=CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+/t11-,12+/m0/s1

> <INCHI_KEY>
PWDOJWCZWKWKSE-ADYIUWEDSA-N

> <FORMULA>
C13H22O

> <MOLECULAR_WEIGHT>
194.318

> <EXACT_MASS>
194.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
23.937702635191947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ol

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
3.085956459

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.911424557736087

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9627428984462352

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
63.089000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000555

> <GENERIC_NAME>
alpha-Ionol

$$$$