55277468
  -OEChem-05221812073D

 28 29  0     1  0  0  0  0  0999 V2000
    2.8345    0.2111    0.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -2.5778   -0.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630    0.8930   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704   -0.2773    0.6741 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6632    0.7000   -0.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7402    0.0756    1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    0.8106    0.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6682   -0.7699   -1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -1.3854   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013    2.2709    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015    0.6911   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -0.6418    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    1.4023   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -0.8138    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471    0.7415    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    1.8581    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664   -1.2069   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -0.8883   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    1.4126   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326   -0.3072   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    0.8440   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    2.5152    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    3.0655   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    2.3263    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    0.1995    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790   -1.4811    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061   -0.9485    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    0.2581    1.0213 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 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  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>
DBMET02114

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DJQYBVLXBVJHMU-IROMYEEYSA-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-/m1/s1

> <INCHI_KEY>
DJQYBVLXBVJHMU-IROMYEEYSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.608908102521088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
1

$$$$