Mrv2104 09302318012D          

 11 12  0  0  0  0            999 V2000
   10.1272   -6.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1272   -7.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4127   -6.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4127   -7.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6983   -6.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6983   -7.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4127   -6.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9522   -7.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5397   -8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4127   -5.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1272   -4.9305    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  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003070

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)C2CC1C(CO)CC2

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

> <INCHI_KEY>
LDWAIHWGMRVEFR-UHFFFAOYNA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9533991426487825e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
18.776313338223705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6,6-dimethylbicyclo[3.1.1]heptan-2-yl}methanol

> <JCHEM_LOGP>
1.8485160409999992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.905682410179345

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5278545137875543

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
45.724

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
myrtanol

> <JCHEM_VEBER_RULE>
1

$$$$