Elsevier Confidential Reaxys – an introduction

Elsevier Confidential 2  A brand new workflow tool for synthetic and medical chemists  An extensive repository of chemical properties and reaction data presented with chemistry as the organizing principle  A resource for accurate and validated experimental data, designed to support the optimization of synthetic processes. High quality answers you can use with confidence.  An appealing interface that is easy to work with. New analysis and planning tools offer new, expedient functions that help to plan the synthesis of target compounds.  A web-based product that makes synthetic chemistry and medical drug research and discovery more efficient, and helps to achieve better results. No installation efforts required. Simply access at What is Reaxys?

Elsevier Confidential 3 Connect to Reaxys site 1 2

Elsevier Confidential 4 Easy Searching Three Search Menus: - Reactions - Substances and Properties - Text, Authors and more 1 2

Elsevier Confidential 5 1.A easy way to create chemical structure: Generate Structure from Name button 1 2 3

Elsevier Confidential 6 2. How to edit a chemical structure? 1 2 3

Elsevier Confidential 7 3. Search for Synthesis of 4-chloroindole Structure generated from name Add further search conditions if needed 67

Elsevier Confidential 8 Launch the Search 12 Search Progress window

Elsevier Confidential 9 View the research results Intelligent Answer Set Ranking Various ‚Sort by‘ options Reaxys Ranking - the best reaction first - is the default option

Elsevier Confidential 10 Access supplier information of starting materials Product & reactant commercially available; link to supplier info 1

Elsevier Confidential 11 Access supplier information of starting materials

Elsevier Confidential 12 Access bibliographic information Display Title/Abstract, Jump in Full Text Search for other references in Scopus 1

Elsevier Confidential 13 Display Title/Abstract

Elsevier Confidential 14 Jump to Full Text 1 2 3

Elsevier Confidential 15 Search other references in Scopus

Elsevier Confidential 16 How to isolate Reactions done in Methanol? Filters & Analyzing tools Filter-Criteria 1 2

Elsevier Confidential 17 How to select specific Reactions? Filters & Analyzing tools Graphical navigation with the Breadcrumbs 1 2

Elsevier Confidential 18 How to display the Experimental Procedure of a specific reaction? 1 2

Elsevier Confidential 19 How to display entire scheme of multi-steps reaction? 1

Elsevier Confidential 20 Display of multi-steps reaction In the Synthesis Plans tool

Elsevier Confidential How to display experimental Substance Data? Click molecular structure: Show Details displays Substance Property Data 1

Elsevier Confidential 22 Huge variety of experimental Substance Data

Elsevier Confidential How to export search results? The Output feature 1 2

Elsevier Confidential 24 Output Reaction Results

Elsevier Confidential 25 Select your output features 1 2 3

Elsevier Confidential 26 Reaction Table exported to EXCEL Reaction Table exported to EXCEL: Example Label (here Example 20) Example Text

Elsevier Confidential 27 Reaction Table exported to PDF Can be printed Can be imported in other applications (Electronic Lab Notebook,…)

Elsevier Confidential How to save temporary created hitsets?

Elsevier Confidential How to combine hitsets? If 2 hits selected If >2 hits selected 5

Elsevier Confidential How to create a retrosynthesis? Synthesis of a Starting Material Click a reactant without commercial availability information: “Plan a Synthesis“ of the starting material 1

Elsevier Confidential 31 Start your Retrosynthesis Click „Synthesize“ If needed, change the display of your future retrosynthesis

Elsevier Confidential 32 Add a synthetic step Add a synthetic step to your future plan 1

Elsevier Confidential 33 Add another synthetic step if needed Check commercial availability of SMs If needed, follow-up with next synthetic step

Elsevier Confidential How to view the Bibliographic References linked to Reactions? Click the Citation tab to display the associated journals/patents linked to your current reactions 1

Elsevier Confidential 35 The Citation tab View - Title/Abstract - Hit / All reactions in this article - All substances in this article 1 2 3

Elsevier Confidential How to find information on HexaAzaTriphenylene (HAT) derivatives containing two fragments? Structure generated from name Add further search conditions if needed

Elsevier Confidential 37 Launch the Search 12 Search Progress window

Elsevier Confidential 38 View the research results Intelligent Answer Set Ranking Various ‚Sort by‘ options Magnifier tools Substance and Properties results

Elsevier Confidential 39 Explore Specific Properties Hit 3: Click Physical Data, Interatomic Distances & Angles 1 2 3

Elsevier Confidential 40 Analyze a specific citation Hit 3: Click N° of Ref 1

Elsevier Confidential 41 View a specific Citation: display its Title and Abstract 1 2 Click the previous list on the Breadcrumbs to go back to the Substances (Table) tab

Elsevier Confidential 42 Go to the Substances (Grid) View Display the number of hits you would like to see on a page 1 2

Elsevier Confidential 43 Select some interesting complexes 1 2 Cherry Pick your hits Click Limit to Selection

Elsevier Confidential How to Export only selected properties of the five hits? 1 Click a chemical structure to access additionnal information and features

Elsevier Confidential 45 Select the data to be exported Click Select Data Check the needed properties Click OK

Elsevier Confidential 46 Display the Export of the selected properties 1

Elsevier Confidential View the Bibliographic References linked to the Substances Click the Citation tab to display the associated journals/patents linked to your current molecules 1

Elsevier Confidential 48 The Citation tab View - Title/Abstract - All reactions in this article - Hit / All substances in this article 1 2

Elsevier Confidential How to use Bibliographic fields only? Search for any work done on synthesis of Hexaazatriphenylene. Enter Author, Publication, Patent Nb, Patent Country, free text and/or publication Year 12 3 Enter free text and combine it with the Boolean operators of your choice.

Elsevier Confidential 50 The Citation tab displays all the bibliographic references Sort by -Publication Year (default) -Author Display -Title/Abstract - All Reactions & All Substances

Elsevier Confidential 51 Display of all the substances of Citation 2 Display Supplier information of Substances Click a chemical structure to access additionnal information and features

Elsevier Confidential 52 More Support needed? We are here! Europe, Middle East, Asia and Africa Americas if calling outside USA & Canada Japan