Mrv2104 02212313312D          

 11 12  0  0  0  0            999 V2000
    0.7178   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    1.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001846

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=C)C1CCC2(C)OC2C1

> <INCHI_IDENTIFIER>
InChI=1/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3

> <INCHI_KEY>
CCEFMUBVSUDRLG-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>
5.9627959005454764e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
18.219230566639727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.319031143333333

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.224524158920892

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
45.2408

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
limonene 1,2-epoxide

> <JCHEM_VEBER_RULE>
1

$$$$