Mrv1652306242018322D 17 16 0 0 1 0 999 V2000 -4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5691 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2888 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5743 2.1434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4322 2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 13 12 1 0 0 0 0 14 3 1 1 0 0 0 14 6 1 0 0 0 0 14 12 1 0 0 0 0 15 4 1 1 0 0 0 15 11 1 0 0 0 0 15 13 1 0 0 0 0 14 16 1 6 0 0 0 15 17 1 6 0 0 0 M END > <DATABASE_ID> CDB006143 > <DATABASE_NAME> CDB > <SMILES> [H][C@](C)(CC)CC[C@@]([H])(C)CCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C15H32/c1-5-7-8-9-10-11-15(4)13-12-14(3)6-2/h14-15H,5-13H2,1-4H3/t14-,15-/m0/s1 > <INCHI_KEY> CZZOBJTWKAKCID-GJZGRUSLSA-N > <FORMULA> C15H32 > <MOLECULAR_WEIGHT> 212.421 > <EXACT_MASS> 212.25040103 > <JCHEM_ACCEPTOR_COUNT> 0 > <JCHEM_ATOM_COUNT> 47 > <JCHEM_AVERAGE_POLARIZABILITY> 30.337197527591066 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,6S)-3,6-dimethyltridecane > <ALOGPS_LOGP> 8.09 > <JCHEM_LOGP> 6.817156740333333 > <ALOGPS_LOGS> -6.81 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_POLAR_SURFACE_AREA> 0.0 > <JCHEM_REFRACTIVITY> 70.71239999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.33e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,6S)-3,6-dimethyltridecane > <JCHEM_VEBER_RULE> 1 > <Cannabis Database ID> CDB006143 > <GENERIC_NAME> Sorbitol $$$$