Additional file 2 of “Molecular Anatomy”: a new multi-dimensional hierarchical scaffold analysis tool

Additional file 2: Table S1. Dataset of 816 COX-2 inhibitors in preclinical development or in a higher phase, described according to the nine molecular representations of “Molecular Anatomy”. Each compound and the related nine molecular representations are encoded as canonical SMILES and InChIKey, respectively, and are listed in the same row.补充文件2：表S1。本数据集收录了816种处于临床前研发阶段或更高研发阶段的环氧合酶-2（cyclooxygenase-2，COX-2）抑制剂，所有条目均基于“分子解剖（Molecular Anatomy）”的九种分子表征形式进行描述。每种化合物及其对应的九种分子表征分别以标准SMILES（canonical SMILES）和InChIKey进行编码，并在表格的同一行中列出。