130813327
  -OEChem-10261720133D

 28 29  0     1  0  0  0  0  0999 V2000
    2.7056    0.8853    0.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448    1.0418    0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786   -0.9720   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -0.2149    0.7101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7154    0.3557   -1.0685 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4932    0.7764    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    1.1907    0.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6265    1.0396   -1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    0.6702   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -1.9061   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -1.8287    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -1.0382    1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    0.2206   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    0.3174    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    1.6510    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    2.2669   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902    0.6043   -2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373    2.1235   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -1.3476    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -1.4657   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -2.2036   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394   -2.8189   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -2.1049   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -2.7562    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263   -1.6872    2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487   -1.6683    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253   -0.3928    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053    1.3806    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01812

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DJQYBVLXBVJHMU-ZRJGNOHYSA-N/SDF?record_type=3d

> <SMILES>
CC1(C)[C@H]2CC(=O)[C@]1(C)CC2O

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

> <INCHI_KEY>
DJQYBVLXBVJHMU-ZRJGNOHYSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.648645392641754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.2442207930000007

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.881161111936827

> <JCHEM_PKA_STRONGEST_BASIC>
-2.850777884154711

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.0845

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$