Mrv1652305262318002D
17 20 0 0 1 0 999 V2000
3.7297 2.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1168 1.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6690 0.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 2.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9516 1.6613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5039 1.0484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3485 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5509 -0.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7396 0.2497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2353 -0.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1530 0.9523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4403 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1019 2.1634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0793 2.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0798 1.6797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5362 1.8824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9665 0.8553 0.0000 C 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
2 4 1 0 0 0 0
5 4 1 6 0 0 0
5 6 1 0 0 0 0
2 6 1 0 0 0 0
6 7 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 6 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
5 15 1 0 0 0 0
15 16 1 6 0 0 0
11 16 1 1 0 0 0
15 17 1 0 0 0 0
9 17 1 0 0 0 0
M END
> <DATABASE_ID>
NP0331650
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1(C)C[C@@H]2[C@H]1CC[C@]1(C)C[C@]22O[C@@H]1C[C@H]2O
> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-13(2)7-10-9(13)4-5-14(3)8-15(10)11(16)6-12(14)17-15/h9-12,16H,4-8H2,1-3H3/t9-,10-,11-,12-,14-,15+/m1/s1
> <INCHI_KEY>
LYPLONFGGBWRQX-HTKHVQBFSA-N
> <FORMULA>
C15H24O2
> <MOLECULAR_WEIGHT>
236.355
> <EXACT_MASS>
236.177630013
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
43.3832246363195
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2R,5R,8R,9R,11R)-4,4,8-trimethyl-13-oxatetracyclo[6.3.1.1^{1,9}.0^{2,5}]tridecan-11-ol
> <JCHEM_LOGP>
2.210228633666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.898421554815993
> <JCHEM_PKA_STRONGEST_BASIC>
-3.280630411923485
> <JCHEM_POLAR_SURFACE_AREA>
29.46
> <JCHEM_REFRACTIVITY>
65.8252
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,8R,9R,11R)-4,4,8-trimethyl-13-oxatetracyclo[6.3.1.1^{1,9}.0^{2,5}]tridecan-11-ol
> <JCHEM_VEBER_RULE>
1
$$$$