Mrv2104 06072104322D          

 12 13  0  0  0  0            999 V2000
    1.8746    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -1.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -0.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001816

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)C2CCC(CO)(C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C10H16O2/c1-9(2)7-3-4-10(5-7,6-11)8(9)12/h7,11H,3-6H2,1-2H3

> <INCHI_KEY>
DXBZHTQWANLTPY-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>
-1.0955369377927845e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
18.789755744710455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(hydroxymethyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.7841487973333332

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.954396854544209

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8187468158223625

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.3185

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(hydroxymethyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$