Mrv1652306231722482D          

 13 14  0  0  1  0            999 V2000
    0.8106   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -0.2459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0962    0.1666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0962    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    1.4041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5251    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.1666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2396   -0.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.3041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -0.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  3 13  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13802

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8-,10+

> <INCHI_KEY>
JSNQSLSBBZFGBM-UICFKRDXSA-N

> <FORMULA>
C10H18O3

> <MOLECULAR_WEIGHT>
186.251

> <EXACT_MASS>
186.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.195994139166977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1s,4r,6R,7S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.19861239233333336

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.304546290772333

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.606570692183787

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2766154591353853

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
48.5839

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1s,4r,6R,7S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13802

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Epomediol

$$$$