Hair Dye Substance Database (HDSD)

Fully 2D-curated database of 313 QSAR-ready hair dye substances available for download as Excel spreadsheet or SDF (structure-data file). Includes information such as substance name, structure, CASRNs, DTXSIDs, classes, color (if applicable), and computed properties. SDF can be opened using chemical drawing software such as ChemDraw Professional or MarvinView. Marvin (ChemAxon) can be downloaded at: https://chemaxon.com/products/marvin/download
New with Version 3: Better defined structures for substances with HDSD ID: 91, 99 and 110 (aromaticity issues resolved).
For details regarding database development, analysis, and potential applications, see https://dx.doi.org/10.1021/acssuschemeng.7b03795.
We are seeking to improve the HDSD. Please contact Tova N. Williams at [e-mail] for suggestions.

本数据集为经全面二维规整的313种可用于定量构效关系（QSAR, Quantitative Structure-Activity Relationship）研究的染发物质数据库，可通过Excel表格或SDF（结构数据文件，Structure-Data File）格式下载。
该数据库包含物质名称、分子结构、CAS登记号（CASRN, Chemical Abstracts Service Registry Number）、DTXSIDs、物质分类、颜色（如适用）以及计算得到的理化性质等信息。
SDF文件可通过ChemDraw Professional或MarvinView等化学绘图软件打开。Marvin软件（ChemAxon公司出品）可从以下地址获取下载：https://chemaxon.com/products/marvin/download。
版本3新增优化内容：针对HDSD编号为91、99及110的物质，完善了其分子结构定义，解决了此前存在的芳香性相关问题。
如需了解该数据库开发、分析及潜在应用场景的详细信息，请访问链接：https://dx.doi.org/10.1021/acssuschemeng.7b03795。
我们正持续推进HDSD数据库的优化工作，若有相关改进建议，请联系Tova N. Williams，电子邮箱：[e-mail]。