ACD/Index Name Batch (Currently Part of ACD/Name Batch) What's New
General
1. SMILES Notation
Convert large numbers of structures to SMILES format.
With ACD/Name Batch installed on the system generate SMILES strings, IUPAC names, and Index names all at once!
Index Naming
2. Multiplicative nomenclature
Multiplicative nomenclature is an important part of chemical nomenclature, especially for general index nomenclature, because it provides shorter and simpler names based on structural symmetry by treating identical structural fragments only once in the name. Index naming now supports this type of nomenclature in accordance with the current CAS nomenclature rules.
Compounds with multiplicative nomenclature are named on the basis of the substituted parent compounds. Illustrated examples below:
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| Acetic acid, 2,2'-oxybis- |
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| benzoic acid, 3,3'-[oxybis(chloromethylene)]bis- |
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| ethanol, 2,2',2'',2'''-[iminobis(2,1-ethanediylnitrilo)]tetrakis- |
3. Multicomponent structure support
The new version of the product can name multicomponent structures, previously refused by ACD/Index Name. Components may be neutral as well as charged. For example:
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7H-purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, compd. with 2-
(diphenylmethoxy)-N,N-dimethylethanamine (2:1) |
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| 5-quinolinesulfonic acid, 8-hydroxy-, aluminum sodium salt (3:1:3) |
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:
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| cyclohexane, 1-bromo-2,4-dimethyl-, (1S,2R,4R)- |
1,3-dioxane, 5-chloro-2,4,6-trimethyl-, (2α,4α,5α,6α)- |
ACD/Index 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/Index 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.
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