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

本压缩包包含如下内容：
1. 51M_Heteroatom.csv：包含5100万条杂原子酸至杂原子碱的质子转移步骤数据，涵盖SMIRKS(SMIRKS)格式的反应标记、计算得到的一级速率常数对数（log k1）以及pKa值。
2. 5KCarbonPT.csv：包含5000条碳源酸至杂原子碱的质子转移步骤数据，涵盖SMIRKS格式的反应标记、计算得到的log k1、pKa、布仑斯惕(Brønsted)β值、统计因子（qB、pB、qC、pC）以及本征速率常数(ko)。
3. 49ExperimentalCarbonPT.csv：包含49条以SMIRKS格式存储的杂原子酸至碳源碱的质子转移反应数据，涵盖实验测得的log k1以及文献引用来源。
4. 51M_heteroatom_raw子文件夹：内含两个文件，分别为7600条标记了酸性与碱性原子的杂原子酸碱SMILES(SMILES)格式列表，附带pKa值与文献引用，对应文件为Acid.csv、ConBase.csv。
5. 100_Heteroatom.csv：从5100万条质子转移步骤中筛选出的100条代表性样本数据集。
6. 100K_Heteroatom.csv：从5100万条质子转移步骤中筛选出的10万条代表性样本数据集。
7. carbon_acid_raw子文件夹：内含一个碳源酸本征速率常数列表文件Carbon_Acids.csv（以SMILES格式存储，附带统计因子），以及一个名为Bases的子文件夹。该Bases子文件夹包含7类杂原子碱的列表文件：ArO-.csv、R2NH.csv、R3N.csv、"RCO2- and ArCO2-.csv"、RNH2.csv、RO-.csv与RS-.csv。上述杂原子碱列表均以SMILES格式存储，按类别分组并附带统计因子，均选自前述杂原子数据集。