ACD/Labs Add-in for ISIS/Base/Host

Overview

ACD/Labs has defined a new standard for chemistry and spectroscopy software. We are world-renowned for our capabilities in accurately processing and managing experimental spectral and chromatographic data, as well as our accurate physical chemistry prediction and chemical naming algorithms. The ACD/Labs Add-in for ISIS/Base/Host allows you to seamlessly integrate these tools for populating your ISIS databases.

Integration is simple. Run the easy-to-use ISIS/Base Add-in Manager to effortlessly incorporate ACD/Labs prediction and data processing power into your chemical databases. Database entries can be updated with accurate calculated properties with the click of a button. And you have a choice: work in either the ISIS/Base or ACD/Labs interface.

With the ACD/Labs Add-in for ISIS/Base/Host, populate your database with a wide range of properties and attributes including:

• ¹H, ¹³C, ¹⁵N, ¹⁹F, and ³¹P NMR shifts, coupling constants, and spectral views
• Experimental 1D NMR, 2D NMR, MS, UV-IR, Curve, and Chromatography data processing and data management
• pK_a
• LogP
• LogD
• Aqueous solubility
• Bioconcentration factor
• Adsorption coefficient
• IUPAC Name
• Index Name
• Boiling point

Download FREE 3D Viewer for ISIS/Base, which is fully integrated with ACD/ChemSketch, allowing you to draw 2D structures and quickly obtain their 3D representations in a striking color display.

The ACD/Labs Add-in for ISIS/Base/Host works in two modes, both based on the molecular structure information in your database:

1. "Step into ACD/Labs" Mode - This mode transfers chemical structures to the selected ACD/Labs program (e.g., ACD/pK_a) and calculates the appropriate property for molecules in the ISIS database. The user may work with the calculated data within the ACD/Labs interface. To finish the work, the user should close the program window. All of the events occurring during the working session will have no effect on the running database.
    
2. "To and from ACD/Labs" Mode - This mode transfers chemical structures to the selected ACD/Labs program (e.g., ACD/Name), which processes molecular structures and returns the predicted results back to the ISIS database. Results are represented in the active ISIS form and may be updated (optionally) to the database, remote or local.

For more details on this product, please review Technical Information pages and Sample Screenshots.