Mrv2104 06072104322D          

 12 13  0  0  0  0            999 V2000
    0.2085    0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    0.9543    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001781

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)C2CCC1(C)C(=O)C2O

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

> <INCHI_KEY>
AXMKZEOEXSKFJI-UHFFFAOYNA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.393287138655469e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
18.615418123168894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.7598733993333335

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.131147891768489

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6162359121404637

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
45.9072

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxycamphor

> <JCHEM_VEBER_RULE>
1

$$$$