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.本数据集包含两组分子集合，分别包含234个符合类药五规则（Rule of Five，Ro5）以及245个突破类药五规则（beyond Rule of Five，bRo5）的分子。其中，Ro5分子集合的样本均完成了色谱分配系数对数（chromatographic LogD，ChromLogD）检测，bRo5分子集合的样本则完成了实验极性表面积（experimental polar surface area，EPSA）检测，所有检测均在瑞典哥德堡与英国剑桥的阿斯利康（AstraZeneca）两处研发（Research and Development，R&D）基地开展。针对每一个分子，均提供了其SMILES（简化分子线性输入规范）表征、分子量、离子类别以及化合物类型（Ro5或bRo5）。实验测量设置了多组重复，两处研发基地分别提供了重复次数、平均值以及标准偏差数据。此外，数据集还对所有分子补充了以下表征参数：环数、可旋转键数、氢键受体数、氢键供体数以及Lipinski规则违反数。若某分子的Lipinski规则违反数至少为2，则将其归类为bRo5分子，否则归类为Ro5分子。