Mrv1652306242116593D          

 44 46  0  0  0  0            999 V2000
    2.5469    1.3546   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    0.4943   -0.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6634    1.0054    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -0.8973   -0.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7211   -1.5685    0.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -1.7252   -1.1611 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1786   -1.3482   -1.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3761   -0.4990   -0.2452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7326   -1.3185    0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    0.0818   -0.6607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6772   -0.8675   -1.2411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2092   -1.4710   -2.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    0.8005    0.5344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3645    1.7591    1.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0137    1.1903    1.4454 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4920    0.6891    0.0938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5690    0.5162    1.1088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5084    1.5101    0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073    2.4156   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    0.9755   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    1.1961   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    0.7557    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694    0.5222    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193    2.1150    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -0.8160   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -1.2600    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -2.7991   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.7082   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.8661   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721   -2.3133   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -2.3044    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -1.5126    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -0.8819    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511    0.8592   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270   -1.7268   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588   -0.4335   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -1.1978   -3.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    2.0535    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    2.6867    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    2.0465    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    0.4414    2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104    1.5239   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825   -0.3912    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    0.9134    2.1238 H   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16  2  1  0  0  0  0
 16  8  1  0  0  0  0
 13 18  1  6  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  6  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  6  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  6  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])[C@]2(OC2([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O3/c1-13(2)10-4-7-15(9-18-15)11(8-16)14(10,3)6-5-12(13)17/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,14-,15-/m0/s1

> <INCHI_KEY>
QNETVHSPKRWWRI-XXUMUBMXSA-N

> <FORMULA>
C15H26O3

> <MOLECULAR_WEIGHT>
254.37

> <EXACT_MASS>
254.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
28.463801770052513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,4aR,6S,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-6-ol

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.3016665629999995

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489431436702453

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.358861314688596

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8349375476014823

> <JCHEM_POLAR_SURFACE_AREA>
52.99

> <JCHEM_REFRACTIVITY>
69.7601

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aR,6S,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-hexahydro-1H-spiro[naphthalene-2,2'-oxirane]-6-ol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0011871

> <GENERIC_NAME>
Funatrol A

$$$$