Reaxys – an introduction

1. Reaxys – an introduction

2. What is Reaxys? • 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 www.reaxys.com

3. 1 2 Connect to Reaxys site http://www.reaxys.com

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

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

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

7. 1 2 4 5 3 6 7 3. Search for Synthesis of 4-chloroindole Structure generated from name Add further search conditions if needed

8. 1 2 Launch the Search Search Progress window

9. 1 2 3 4 5 View the research resultsIntelligent Answer Set Ranking Various ‚Sort by‘ options Reaxys Ranking - the best reaction first - is the default option

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

11. Access supplier information of starting materials

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

13. Display Title/Abstract

14. 1 2 3 Jump to Full Text

15. Search other references in Scopus

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

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

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

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

20. 1 2 3 4 5 6 Display of multi-steps reaction In the Synthesis Plans tool

21. 1 4. How to display experimental Substance Data? Click molecular structure: Show Details displays Substance Property Data

22. Huge variety of experimental Substance Data

23. 1 2 5. How to export search results?The Output feature

24. 1 2 4 5 3 6 5 Output Reaction Results

25. 1 2 3 Select your output features

26. Reaction Table exported to EXCEL • Reaction Table exported to EXCEL: • Example Label (here Example 20) • Example Text

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

28. 1 2 3 4 5 6. How to save temporary created hitsets?

29. 1 2 3 4 5 5 7. How to combine hitsets? If >2 hits selected If 2 hits selected

30. 1 8. How to create a retrosynthesis?Synthesis of a Starting Material Click a reactant without commercial availability information:“Plan a Synthesis“ of the starting material

31. 1 2 3 Start your Retrosynthesis If needed, change the display of your future retrosynthesis Click „Synthesize“

32. 1 Add a synthetic step Add a synthetic step to your future plan

33. 1 2 3 4 Add another synthetic step if needed Check commercial availability of SMs If needed, follow-up with next synthetic step

34. 1 9. How to view the Bibliographic References linked to Reactions? Click the Citation tab to display the associated journals/patents linked to your current reactions

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

36. 1 2 3 4 10. How to find information on HexaAzaTriphenylene (HAT) derivatives containing two fragments? Structure generated from name Add further search conditions if needed

37. 1 2 Launch the Search Search Progress window

38. 1 2 3 View the research resultsIntelligent Answer Set Ranking Various ‚Sort by‘ options Magnifier tools Substance and Properties results

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

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

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

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

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

44. 1 11. How to Export only selected properties of the five hits? Click a chemical structure to access additionnal information and features

45. 1 2 3 4 5 Select the data to be exported Click Select Data Check the needed properties Click OK

46. 1 Display the Export of the selected properties

47. 1 12. View the Bibliographic References linked to the Substances Click the Citation tab to display the associated journals/patents linked to your current molecules

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

49. 1 2 3 13. 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 Enter free text and combine it with the Boolean operators of your choice.

50. 1 2 3 The Citation tab displays all the bibliographic references Sort by -Publication Year (default) -Author • Display • Title/Abstract • All Reactions & All Substances