Mrv2104 09282317352D          

 11 12  0  0  0  0            999 V2000
   15.7003  -11.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1121  -10.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2871  -10.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1121   -9.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8939   -9.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8920   -8.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6841   -9.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6841  -10.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8939  -11.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2314  -10.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2239   -9.8319    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
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003045

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)OC2(C)CCC1C=C2

> <INCHI_IDENTIFIER>
InChI=1/C10H16O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h4,6,8H,5,7H2,1-3H3

> <INCHI_KEY>
LOOYOTLEOHYYOV-UHFFFAOYNA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.813138658475628e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
17.848982903917815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene

> <JCHEM_LOGP>
2.142405409666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.235564070992928

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
46.8235

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene

> <JCHEM_VEBER_RULE>
1

$$$$