Mrv2104 09282319472D          

 12 13  0  0  0  0            999 V2000
   10.0563   -9.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2315   -9.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6451   -9.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2315   -8.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4413   -7.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395   -6.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6599   -8.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6599   -9.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4413   -9.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395  -10.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7787   -8.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7713   -8.2746    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 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003053

> <DATABASE_NAME>
phytohub

> <SMILES>
CC12CCC(O)(CC1)C(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-8(2)10(11)6-4-9(3,12-8)5-7-10/h11H,4-7H2,1-3H3

> <INCHI_KEY>
UOAXJWKFKLGEOQ-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0951357536095195e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
19.35628188045897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-4-ol

> <JCHEM_LOGP>
1.2670735713333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.6786971311714

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3767378748256305

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
47.312000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$