AstraZeneca ChromLogD and EPSA experimental measurements for Ro5 and bRo5 molecules

These datasets contain a list of 234 and 245 within Rule of Five (Ro5) and beyond Rule of Five (bRo5) molecules that were measured in chromatographic LogD (ChromLogD) and experimental polar surface area (EPSA) experimental assays, respectively, at two AstraZeneca's Research and Development (R&D) sites in Gothenburg, Sweden and Cambridge, United Kingdom. For each molecule, its SMILES representation, molecular weight, ion class, and compound type (Ro5 or bRo5) are provided. Experimental measurements were performed in several replicates, for which a number of replicates, an averaged value, and standard deviation are provided for both R&D sites separately. In addition, the molecules are further characterized by the number of rings, number of rotable bonds, number of H-bond acceptors, number of H-bond donors, and number of Lipinski violations. If a molecule had at least two Lipinski rule violations, it would be labeled as bRo5, else it would be labeled as Ro5.本数据集包含234个类药五规则（Rule of Five, Ro5）合规分子与245个超出类药五规则（beyond Rule of Five, bRo5）分子，二者分别用于色谱对数分配系数（chromatographic LogD, ChromLogD）与实验极性表面积（experimental polar surface area, EPSA）的测定，全部测定工作均在瑞典哥德堡及英国剑桥的两处阿斯利康（AstraZeneca）研发（Research and Development, R&D）站点完成。针对每一个分子，均提供了其SMILES表达式、分子量、离子类别以及化合物类型（Ro5或bRo5）。实验测定设置了多组重复，两处研发站点分别提供了重复次数、平均值与标准偏差数据。此外，还通过环数、可旋转键数、氢键受体数、氢键供体数以及利普林斯基规则违反次数对分子进行了进一步表征。若某分子违反利普林斯基规则至少两次，则将其归类为bRo5，否则归类为Ro5。