ACD/Name

What's New

Version 11.0 to 12.0

• Set standard InChI options (updated IUPAC recommendation)
• Multiplication of different substituents-IUPAC bug fix
• Phasing out AZOXY naming conventions-Index Name
• Expanded conversion of non-systematic names to structures
• Name-to-Structure algorithm improvements
• Support InChI for V3000 SDfiles in ACD/Name Batch

Download a PDF copy of the expanded details on What's New with ACD/Name, or contact your Account Manager or Distributor.

Version 10.0 to 11.0

Among the key features of ACD/Name presented below, are:

Name generation:

• Support of new IUPAC naming: Alkanyl vs. Alkyl names
  For example:
  
  Version 10.0: 4-(1-methylbutyl)benzoic acid
  Version 11.0: 4-pentan-2-ylbenzoic acid
   
• Support of the new CAS rules for ACD/Labs Index names
  
  In November 2006, Chemical Abstracts Service (CAS) announced significant changes in chemical substance nomenclature that will affect many chemical names in CAS databases. Version 11.0 of ACD/Labs Index Name generation algorithm includes the majority of these changes. The key changes to the CAS Index nomenclature are:
  • More ketones (extended definition of ketones)
  • More locants (many previously omitted "obvious" locants are now cited)
  • Less silanes (carbon monocycles now senior to silanes)
  
  For example:
  
  Version 10.0: 1H-pyrrole-3-methanol, 1-acetyl-
  Version 11.0: ethanone, 1-[3-(hydroxymethyl)-1H-pyrrol-1-yl]-
   
• Expanded support of coordination structures
  
  Version 10: Cannot name
  Version 11: sodium diaqua{bis[3-(hydroxy-κO)pentanedioato(2-)-κ²O¹,O⁵]}europate(1-)
  europate(1-), diaquabis[3-(hydroxy-κO)pentanedioato(2-)-κO¹,κO⁵]-, sodium
   
• New InChIKey identifier is now supported
  
  The IUPAC International Chemical Identifier (InChI) is a non-proprietary identifier enabling unambiguous identification of chemical substances for electronic handling of chemical structural information. The 1.02 beta version of InChI generation procedures officially released by IUPAC in September 2007 includes the generation of the "InChIKey"—a condensed, 25-character long representation of the InChI string. This compact representation of InChI codes significantly expands the use of InChI encoding for structure specification and search.
  For example:
  
  InChI: 1/C12H14N2O/c1-12(11-13-6-7-14-11)8-9-4-2-3-5-10(9)15-12/h2-5H,6-8H2,1H3,(H,13,14)/t12-/m1/s1
  InChIKey: FEGRMCYCYUYYDA-GFCCVEGCBV
   
• InChIKey generation was made available within ACD/Labs products version 11 as soon as the new standard became available, and we are committed to improving it in the future.

Name to Structure functionality:

• Algorithm enhancements and added trivial names
   
• New Name to Structure Add-on for ACD/Labs databases helps populate databases with structures

Version 9.0 to 10.0

Key new features of ACD/Name v10 are:

Name generation:

• Ability to name structures with isotopic substituents; both IUPAC and Index (CAS-like) names can be generated

IUPAC Name		(2-2H1)pentane(2H2)dioic acid		7-(35Cl)chloro(5-13C)naphthalene-1,3-diol
Index Name		pentanedioic-2-d acid-d2		1,3-naphthalenediol-5-13C, 7-(chloro-35Cl)-

• Changes to the treatment of the retained IUPAC names, in accordance with the latest IUPAC nomenclature regulations

Name to Structure functionality:

• 10% increase in the ACD/Dictionary of trivial chemical names, resulting in augmented Name to Structure functionality
• Support of Three-Letter Names for Peptides
• Use of the Undefined Double Bond
• Structure generation from SMILES and InChI™ notations

Version 8.0 to 9.0

Among the key features of ACD/Name presented below, are:

• Support of German and French IUPAC nomenclature.
• Support of multi-parent fused systems.
• Support of the InChI Protocol.
• Enhanced integration with Microsoft Word for the Name to Structure module.

Generate IUPAC International Chemical Identifier (InChI) from structures, and chemical structures from InChI

For the ACD/Name group of products, version 9.0, we have implemented the InChI Protocol and added a unique "reverse" service that helps recreate chemical structures from InChI labels.

IUPAC Nomenclature support in French and German languages

Version 9.0 of ACD/Name can generate systematic chemical names in French and German, in addition to the English language-based nomenclature previously supported.

1-ethyl-1-methyl-3-phenylurea

1-Ethyl-1-methyl-3-phenylharnstoff
1-éthyl-1-méthyl-3-phénylurée

Support of multi-parent fused systems

In version 9.0, nomenclature generation for fused systems with several senior components is now available, specifically name generation for systems with a single interparent component and additional attachments to the senior components. In version 8.0, naming of any multi-parent fused systems was not supported.

Augmented ease-of-use: capitalization of the first letter in chemical name available

In some cases chemical names are cited with a capitalized first letter. To allow automatic generation of such names, version 9.0 includes a special preference that allows the user to choose to capitalize the first letter of the name.

Name to Structure module: improved integration with Microsoft Word

ACD/Name to Structure commands can now be added to the Microsoft Word Tools menu, and the corresponding button can be added to a standard toolbar.

New integration offered in version 9.0 allows structure generation and pasting of the selected chemical names directly within the Microsoft Word application.

Expanded ACD/Dictionary and Internal Data Files

More than 15,000 additional names and registry numbers were added to version 9.0 of ACD/Dictionary (included with ACD/Name as a part of ACD/ChemSketch). The corresponding internal data files now allow ACD/Name to Structure to understand a greater variety of chemical names, both trivial and systematic.

Increased speed of structure generation

We estimate that structure generation offered in version 9.0 is about five times quicker than in the previous version.

Additional flexibility in treating accepted chemical name grammar

New additional procedures allow users to convert names that do not strictly follow systematic nomenclature rules. Among affected compounds are those with suffix groups, functional parents, and functional class names. For example: