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PharmTech.com Regulating Innovation, Quality, and Risk eBook January 2024 Pharmaceutical Technology ® 9 Regul ations respectively (6). The Properties Block contains the associated data fields specified by the user. In Fig- ure 2, the associated data fields for caffeine include the molecular formula, molecular weight, Interna- tional Union of Pure and Applied Chemistry (IUPAC) Name, and Common Molecular Name. How to create an SD File and location in eCTD FDA/CDER prefers that SD Files submitted in the eCTD use the V2000 format and have a file name that includes the application type, number and name of the API (i.e., MF 012345 API Name). In addition to the chemical structure data, it is helpful if associated data fields (i.e., in the Property Block) linked to each chemical structure are included. For example, as- sociated data fields could include information such as name, application type and number, role of each chemical (starting material, impurity, intermediate, etc.), unique ingredient identifiers (UNII) (if available), Chemical Abstracts Service Number (CAS number) (if available), and Notes (if needed) (6, 7). As an aid to DMF Holders, detailed instructions on how to generate and submit SD Files to DLAPI have been outlined in a quick reference guide found on the DMF website (3). Freely available and/or commercial software may be used to assist in the creation of an SD File. The following are example sof tware tools that can aid in creating or editing an SD File; note that this list is not exhaustive, and many other tools may be used to create and edit SD Files: • Open Babel • DataWarrior • KNIME SDF Writer • ChemAxon Marvin • Microsof t Excel with ChemDraw Add-in from ChemOffice • Instem Leadscope SDF Editor • Molecular Operating Environment • RDKit • CDK. Placement of the SD File in the appropriate section of the eCTD aids an efficient DMF review. A single SD File may be submitted that includes chemical structures for the drug substance, starting materi- als, intermediates, impurities, unique reagents/sol- vents, and degradants. All structures that are part of the ICH M7 hazard assessment and evaluated by (Q)SAR to classify the impurities are ideally placed Header Block Count Line Block Atom Block Bond Block Properties Block End of File V2000 V3000 FIGURE 2. MOL-file format structure for version V2000 and V3000 for the molecule caffeine.