Mrv1652304272018172D 10 10 0 0 0 0 999 V2000 1.6500 1.4290 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 -1.6500 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 0.8250 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 0.4125 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 4 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 M END > <DATABASE_ID> CDB005407 > <DATABASE_NAME> CDB > <SMILES> CCC1=CC(C)=NC(C)=C1 > <INCHI_IDENTIFIER> InChI=1S/C9H13N/c1-4-9-5-7(2)10-8(3)6-9/h5-6H,4H2,1-3H3 > <INCHI_KEY> YFCLFEIWFHJNFU-UHFFFAOYSA-N > <FORMULA> C9H13N > <MOLECULAR_WEIGHT> 135.21 > <EXACT_MASS> 135.104799423 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 23 > <JCHEM_AVERAGE_POLARIZABILITY> 16.603898670004188 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 4-ethyl-2,6-dimethylpyridine > <ALOGPS_LOGP> 2.73 > <JCHEM_LOGP> 1.9763037813333333 > <ALOGPS_LOGS> -1.32 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_BASIC> 7.2124711833598205 > <JCHEM_POLAR_SURFACE_AREA> 12.89 > <JCHEM_REFRACTIVITY> 42.7263 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.44e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 4-ethyl-2,6-dimethylpyridine > <JCHEM_VEBER_RULE> 1 > <Cannabis Database ID> CDB005407 > <GENERIC_NAME> 4-Ethyl-2,6-dimethylpyridine $$$$