ACD/Name Batch

What's New

Version 5.0 to 6.0

General

1. SMILES Notation

Convert large numbers of structures to SMILES format.

With ACD/Index Name Batch installed on the system generate SMILES strings, IUPAC names, and Index names all at once!

IUPAC Naming

2. Multiplicative nomenclature support

Multiplicative nomenclature is an important part of chemical nomenclature because it provides shorter and simpler names based on structural symmetry by treating identical structural fragments only once in the name. IUPAC naming now supports this type of nomenclature in accordance with the current IUPAC nomenclature recommendations.

Compounds with multiplicative nomenclature are named on the basis of the substituted parent compounds. Illustrated examples below:

2,2'-oxydiacetic acid

3,3'-[oxybis(chloromethanediyl)]dibenzoic acid

2,2',2'',2'''-[iminobis(ethane-2,1-diylnitrilo)]tetraethanol

3. Additional multicomponent structures

The current version can now name additional multicomponent structures. Previous versions of ACD/Name treated compounds with only one senior component. The current version can name more complex compounds of neutral and charged components.

For example:

2-hydroxy-5-sulfobenzoic acid - pyrazine (2:3)

4. Improved assignment of stereodescriptors

Version 6.0 of our software enables you to store the 3D coordinates of your structures (previously only 2D coordinates were taken into account). ACD/Name 6.0 allows you to generate accurate names for 3D structures. Stereo bonds in such structures are not necessary and are ignored to avoid contradiction.

The current version of ACD/Name allows assignment of special stereodescriptors to pseudochiral centers and enables you to distinguish between stereoisomers that cannot be described by absolute R/S descriptors.

For example:

(1S,2R,4R)-1-bromo-2,4- dimethylcyclohexane	(2s,4R,5r,6S)-5-chloro-2,4,6- trimethyl-1,3-dioxane

Version 4.5 to 5.0

ACD/Name Batch 5.0 can handle spiro compounds with polycyclic components. It contains a new preference setting to allow it to name the preferred tautomeric form.

Previously, ACD/Name Batch could link to the ISIS *.DB format only for version 2.0 of ISIS/Base software. Now, it can link to DB files for version 2.2 of ISIS/Base software.

Input and output format possibilities now include ACD/ChemFolder (*.cfd) files.

The program version is output with the results file. In cases where the name cannot be generated, the error message can now be output to a field or a file.