Mrv2104 06072104322D          

 12 13  0  0  0  0            999 V2000
    0.9796    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    0.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502   -1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    0.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106    0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106   -0.1153    0.0000 C   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
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001796

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
HTGSXANWVMWFEM-UHFFFAOYNA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.298652473594306e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
19.477606097011403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.3015096396666657

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.365803171295331

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0761976928754207

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
47.4046

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$