Mrv2104 03212209392D          

 14 15  0  0  1  0            999 V2000
    0.9476    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7634   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6654   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4779   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  6  9  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  1  0  0  0
 10  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10  8  1  0  0  0  0
  7 11  1  0  0  0  0
 12  8  2  0  0  0  0
  6 13  1  1  0  0  0
  7 14  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB001815

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]1(O)C[C@@]2([H])C[C@]1(C)C(=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(3,5-6)8(9)12/h6-7,11H,4-5H2,1-3H3/t6-,7-,10-/m0/s1

> <INCHI_KEY>
RBJVDSYEMJHFOC-BYULHYEWSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009908400648687024

> <JCHEM_AVERAGE_POLARIZABILITY>
18.746286600809604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4R,6S)-6-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.8341088870000006

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.53185662729375

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0035659112217132

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.05930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,6S)-6-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$