Mrv2104 09282317512D          

 12 13  0  0  1  0            999 V2000
   12.0445   -8.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0464   -9.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3764  -10.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3839  -10.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0464  -11.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2649  -11.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2649  -10.1540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5510   -9.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8366  -11.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6616  -11.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2503  -11.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8366  -10.1540    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  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003047

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)OC2(C)CCC1C[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10?/m1/s1

> <INCHI_KEY>
YVCUGZBVCHODNB-CCNFQMFXSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0275273064881319e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
19.38966577782498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol

> <JCHEM_LOGP>
1.273515999333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.987956881718418

> <JCHEM_PKA_STRONGEST_BASIC>
-3.241467659936364

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
47.2224

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$