Mrv2104 03242315152D          

 20 22  0  0  1  0            999 V2000
   -0.4667    0.7148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4667   -0.1101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7362    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513   -0.3650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2513    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -0.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1782    1.2293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9825    1.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825   -0.4409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3405    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962   -2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -0.7764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -0.8887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -1.2537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    1.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    1.4935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  2 17  1  1  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  4 15  1  6  0  0  0
  9  6  1  0  0  0  0
 11  6  1  0  0  0  0
  6 18  1  6  0  0  0
  8  7  1  0  0  0  0
  7 14  1  6  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
  9 16  1  6  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
  7 19  1  1  0  0  0
  1 20  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002855

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]3([H])CC[C@@H](C)[C@@]3([H])[C@]1([H])C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15+/m1/s1

> <INCHI_KEY>
AYXPYQRXGNDJFU-IMNVLQEYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.372

> <EXACT_MASS>
222.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2344958866162612

> <JCHEM_AVERAGE_POLARIZABILITY>
27.392233709643968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1aR,4S,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-decahydro-1H-cyclopropa[e]azulen-4-ol

> <JCHEM_LOGP>
3.1785024189999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5138122997029483

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.6

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(+)-ledol

> <JCHEM_VEBER_RULE>
1

$$$$