Mrv2104 06072104282D          

 11 13  0  0  0  0            999 V2000
    2.6716   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981   -2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000961

> <DATABASE_NAME>
phytohub

> <SMILES>
CC12CC3C(O)C1C2C3(C)C

> <INCHI_IDENTIFIER>
InChI=1/C10H16O/c1-9(2)5-4-10(3)6(7(5)11)8(9)10/h5-8,11H,4H2,1-3H3

> <INCHI_KEY>
CZKOAPQGASVMAO-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>
1.2108822556349142e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
18.00928066545679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,5,5-trimethyltricyclo[2.2.1.0^{2,6}]heptan-3-ol

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.210632844333334

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.3025143843965

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9168802082649703

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
43.4073

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5,5-trimethyltricyclo[2.2.1.0^{2,6}]heptan-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$