Active Pharmaceutical Ingredients from Brazilian Pharmacopeia in 2Dsdf, 3Dsdf and Mol2 format

Active Pharmaceutical Ingredients (APIs) are molecules that can be used for the manufacturing of Drugs. The Brazilian Health Regulatory Agency (Agência Nacional de Vigilância Sanitária) is responsible for the oversight and approval of production and distribution of all drugs in Brazilian territory. The dataset containing 2Dsdf, 3Dsdf and Mol2 format files may be useful in a vast range of in silico techniques. “APIs Anvisa sdf” is composed of 2D sdf format files, obtained from PubChem or DrugBank databases, where the download of the molecules were made manually and individually; “APIs Anvisa MOL2” is composed of mol2 format files; “APIs Anvisa 3Dsdf” having three-dimensional structures in sdf format. The data conversion was made by using the OpenBabel and Marvin software.活性药物成分（Active Pharmaceutical Ingredients，APIs）是可用于药物制造的分子实体。巴西卫生监督局（Agência Nacional de Vigilância Sanitária）负责监管并批准巴西境内所有药物的生产与分销流程。本数据集包含2D sdf、3D sdf及Mol2格式文件，可广泛应用于各类计算机模拟（in silico）技术场景。 "APIs Anvisa sdf"数据集由从PubChem或DrugBank数据库手动、单独下载获取的2D sdf格式文件构成； "APIs Anvisa MOL2"数据集包含mol2格式文件； "APIs Anvisa 3Dsdf"数据集则收录采用sdf格式存储的三维分子结构。 本数据集的格式转换工作通过OpenBabel与Marvin软件完成。