Mrv1652306222023512D 7 6 0 0 0 0 999 V2000 2.8875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 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 2.0625 -0.7145 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 6 2 1 0 0 0 0 6 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 2 0 0 0 0 M CHG 1 6 1 M END > <DATABASE_ID> CDB005228 > <DATABASE_NAME> CDB > <SMILES> C[N+](C)(C)CC=O > <INCHI_IDENTIFIER> InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 > <INCHI_KEY> SXKNCCSPZDCRFD-UHFFFAOYSA-N > <FORMULA> C5H12NO > <MOLECULAR_WEIGHT> 102.1549 > <EXACT_MASS> 102.091889011 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 19 > <JCHEM_AVERAGE_POLARIZABILITY> 11.63573187359404 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 1 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> trimethyl(2-oxoethyl)azanium > <ALOGPS_LOGP> -2.69 > <JCHEM_LOGP> -4.6528000948050785 > <ALOGPS_LOGS> -2.17 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_BASIC> -8.17672175984932 > <JCHEM_POLAR_SURFACE_AREA> 17.07 > <JCHEM_REFRACTIVITY> 41.0609 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 9.32e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> betaine aldehyde > <JCHEM_VEBER_RULE> 1 > <Cannabis Database ID> CDB005228 > <GENERIC_NAME> βine aldehyde $$$$