Plausible Proton Transfer Data Files

A zipped file containing:51M_Heteroatom.csv - 51M proton transfer steps from heteroatom acids to heteroatom bases, with SMIRKS, calculated log k1, and pKas,5KCarbonPT.csv - 5K proton transfer steps from carbon acids to heteroatom bases, with SMIRKS, calculated log k1, and pKas, Brønsted β values, statistical factors (qB, pB, qC, pC) intrinsic rate constants (ko),49ExperimentalCarbonPT.csv - 49 proton transfers from heteroatom acids to carbon bases in SMIRKS format, with experimentally measured log k1, and literature references.51M_heteroatom_raw – a subfolder with two files containing lists of 7.6K heteroatomic acids and bases in SMILES format with the acidic and basic atoms labeled, with pKas, literature references: Acid.csv, ConBase.csv100_Heteroatom.csv - A representative sample set of 100 out of the 51M proton transfer steps100K_Heteroatom.csv - A representative sample set of 100,000 out of the 51M proton transfer stepscarbon_acid_raw – a subfolder containing a list of intrinsic rate constants for carbon acids in SMILES format, with statistical factors (Carbon_Acids.csv) and a subfolder named Bases containing seven lists of heteroatom base classes (ArO-.csv, R2NH.csv, R3N.csv, “RCO2- and ArCO2-.csv”, RNH2.csv, RO-.csv and RS-.csv). Lists of heteroatom bases are in SMILES format, sectioned by class and with statistical factors, selected from the Heteroatom set