Mrv1652303202019002D 8 7 0 0 0 0 999 V2000 1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 2 0 0 0 0 M END > <DATABASE_ID> CDB000072 > <DATABASE_NAME> CDB > <SMILES> CCCCCCC=O > <INCHI_IDENTIFIER> InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3 > <INCHI_KEY> FXHGMKSSBGDXIY-UHFFFAOYSA-N > <FORMULA> C7H14O > <MOLECULAR_WEIGHT> 114.1855 > <EXACT_MASS> 114.10446507 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 22 > <JCHEM_AVERAGE_POLARIZABILITY> 14.404670604899898 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> heptanal > <ALOGPS_LOGP> 2.59 > <JCHEM_LOGP> 2.0968485403333332 > <ALOGPS_LOGS> -1.93 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 17.785637178951518 > <JCHEM_PKA_STRONGEST_BASIC> -6.944305999438767 > <JCHEM_POLAR_SURFACE_AREA> 17.07 > <JCHEM_REFRACTIVITY> 34.7492 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.34e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> heptanal > <JCHEM_VEBER_RULE> 1 > <Cannabis Database ID> CDB000072 > <GENERIC_NAME> Heptanal $$$$