Mrv2104 09292300072D          

 12 13  0  0  0  0            999 V2000
    8.3261   -7.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5012   -7.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9148   -7.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5012   -6.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111   -5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297   -6.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297   -7.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111   -7.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486   -6.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0411   -6.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7093   -4.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936   -4.4120    0.0000 O   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
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003057

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)OC2(CO)CCC1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-9(2)8-3-5-10(7-11,12-9)6-4-8/h8,11H,3-7H2,1-2H3

> <INCHI_KEY>
VQVMQGQKIHRZQF-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.2988009529473824e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
19.481158695596637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl}methanol

> <JCHEM_LOGP>
1.3015096396666657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.365788213236398

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0762042355303985

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
47.4046

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl}methanol

> <JCHEM_VEBER_RULE>
1

$$$$