Mrv1572004221605252D          

 12 14  0  0  0  0            999 V2000
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -0.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -1.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 10  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
 10  3  1  0  0  0  0
  9  8  1  0  0  0  0
  9  7  1  0  0  0  0
  6  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019102

> <DATABASE_NAME>
chemdb

> <SMILES>
OC12CC3CC(C1)C(=O)C(C3)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2

> <INCHI_KEY>
TZBDEVBNMSLVKT-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.56685179206547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxyadamantan-2-one

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.9055459836666668

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.843745056713782

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.722116753129594

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9202648583690882

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
44.5713

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kemantan

> <JCHEM_VEBER_RULE>
1

> <NAME>
Idramantone

> <CAS>
20098-14-0

$$$$