439906
  -OEChem-10261720013D

 30 31  0     1  0  0  0  0  0999 V2000
   -0.7230    1.1456   -0.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -2.2032   -0.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -1.1290    0.4191 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6890    1.1389   -0.1357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3852   -0.1011   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -1.3270   -0.6364 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3143   -0.5496    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.0414   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    0.8400    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380    2.5177   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    0.2086    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -0.5824   -1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -2.0885    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -1.8011   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -1.2027    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -0.4887    2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    0.0450   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    0.2415   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    1.5846    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    0.8926    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653    2.7467   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260    3.2987    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    2.5880   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    0.8790    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990   -0.7044    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    0.7385    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -0.6287   -2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5207   -1.5665   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380    0.1218   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -3.0440    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01574

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC12CCC(C(O)C1)C(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)6-8(7)11/h7-8,11H,4-6H2,1-3H3

> <INCHI_KEY>
WHIKIYRWRMRQNK-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.411655645242806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-ol

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.9304638003333332

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.767930114070875

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9003073681053992

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
47.388

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$