Mrv1652303192001472D 14 15 0 0 0 0 999 V2000 -3.1152 0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 -0.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2169 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5678 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2169 -0.6674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0527 -0.2549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5678 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5678 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8777 1.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8777 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 12 4 1 6 0 0 0 5 6 1 0 0 0 0 9 5 1 6 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 6 0 0 0 11 12 1 0 0 0 0 M END > <DATABASE_ID> CDB000623 > <DATABASE_NAME> CDB > <SMILES> CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C > <INCHI_IDENTIFIER> InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12-/m1/s1 > <INCHI_KEY> KGEKLUUHTZCSIP-JFGNBEQYSA-N > <FORMULA> C12H20O2 > <MOLECULAR_WEIGHT> 196.29 > <EXACT_MASS> 196.146329884 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 34 > <JCHEM_AVERAGE_POLARIZABILITY> 11.028464538980348 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate > <ALOGPS_LOGP> 3.50 > <JCHEM_LOGP> 2.430583294666666 > <ALOGPS_LOGS> -3.51 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -7.0038392074467 > <JCHEM_POLAR_SURFACE_AREA> 26.3 > <JCHEM_REFRACTIVITY> 54.46580000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.01e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate > <JCHEM_VEBER_RULE> 1 > <Cannabis Database ID> CDB000623 > <GENERIC_NAME> lsobornyl acetate $$$$