529885
  -OEChem-10261720013D

 30 31  0     1  0  0  0  0  0999 V2000
   -0.1305   -0.0415   -1.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -1.7482    0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    0.0382    1.1271 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9911    0.4904   -0.4358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2969   -0.2902   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -0.5289    0.6498 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2231   -0.7989    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662    1.5158    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    1.8053    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    0.7471   -1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372    0.5740   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   -1.7630   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -0.1619    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -0.1441    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -0.5060    2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271   -1.8640    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    1.7272    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    2.1880    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664    2.5036   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    2.2976    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    1.4754   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    1.1286   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703   -0.1658   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771    0.2805   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449    0.4793   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    1.6314   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -2.4408   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349   -2.0421    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565   -1.9542   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881   -2.3538    0.7568 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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  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  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 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
  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>
DBMET01573

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)OC2(C)CCC1CC2O

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

> <INCHI_KEY>
YVCUGZBVCHODNB-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.24536301436646

> <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-6-ol

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.273515999333333

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.987956881718418

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2414676599363634

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
47.22239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$