Mrv1652304272019152D 11 11 0 0 0 0 999 V2000 0.8250 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 M END > <DATABASE_ID> CDB005964 > <DATABASE_NAME> CDB > <SMILES> CC(=O)C1=C(C)N=C(C)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C9H11NO/c1-6-4-5-9(8(3)11)7(2)10-6/h4-5H,1-3H3 > <INCHI_KEY> QICFGQJIWDJROU-UHFFFAOYSA-N > <FORMULA> C9H11NO > <MOLECULAR_WEIGHT> 149.193 > <EXACT_MASS> 149.084063978 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 22 > <JCHEM_AVERAGE_POLARIZABILITY> 16.66924551231496 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1-(2,6-dimethylpyridin-3-yl)ethan-1-one > <ALOGPS_LOGP> 1.67 > <JCHEM_LOGP> 0.5759612456666668 > <ALOGPS_LOGS> -0.88 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 15.900695369931235 > <JCHEM_PKA_STRONGEST_BASIC> 5.493709801237407 > <JCHEM_POLAR_SURFACE_AREA> 29.96 > <JCHEM_REFRACTIVITY> 43.486900000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.98e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> 1-(2,6-dimethylpyridin-3-yl)ethanone > <JCHEM_VEBER_RULE> 1 > <Cannabis Database ID> CDB005964 > <GENERIC_NAME> 2,6-Dimethyl-3-acetylpyridine $$$$