Mrv1652302192019212D          

 12 13  0  0  0  0            999 V2000
 9997.5867 9996.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0132 9997.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8750 9997.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1560 9997.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1122 9998.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5822 9999.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5856 9998.6795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.8712 9998.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8712 9997.4421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.5856 9997.0298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.2999 9997.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2999 9998.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  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
 11 12  1  0  0  0  0
  1 10  1  0  0  0  0
 11  2  2  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
  9  4  1  1  0  0  0
  7  3  1  1  0  0  0
 10  3  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0182798

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)[C@H]2C[C@H](O)[C@](C)(C2)C1=O

> <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_POLARIZABILITY>
18.73298353439506

> <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_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.531856627293749

> <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

> <HMDB_ID>
HMDB0182798

> <GENERIC_NAME>
6-exo-Hydroxyfenchone

$$$$