Mrv1652304282210572D          

 17 19  0  0  1  0            999 V2000
   -0.7575   -1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174   -1.4265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6005   -0.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1000   -0.0724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7151   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016    0.0963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3366   -0.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0387   -1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -0.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918   -0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045   -2.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 11 14  1  6  0  0  0
 10 15  1  0  0  0  0
  3 15  1  6  0  0  0
 10 16  1  6  0  0  0
  2 17  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0064735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C[C@H](O)[C@]23CC[C@@H](O)[C@](C)(CC[C@@H]12)C3

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,14+,15-/m0/s1

> <INCHI_KEY>
BWXJQHJHGMZLBT-OEMOEHNSSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.371

> <EXACT_MASS>
238.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
27.901261305036577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5S,8R,9R)-4,4,8-trimethyltricyclo[6.3.1.0^{1,5}]dodecane-2,9-diol

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.2156931260000006

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.438944739488566

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3218627561661779

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
67.8543

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,8R,9R)-4,4,8-trimethyltricyclo[6.3.1.0^{1,5}]dodecane-2,9-diol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0064735

> <GENERIC_NAME>
Clovane-2beta,9alpha-diol

$$$$