ACD/Name

The first publication about the computer translation of chemical names was published by Garfield in 1961. In that article, he described the conversion of names into chemical formulas and initiated the path toward N2S algorithm development.45 Developments in 1967 at CAS provided internal procedures for the automatic conversion of CAS names into chemical diagrams.46 47 The first commercially available software program was CambridgeSoft s Name=Struct released in 1999,48 now patented,49 which was followed shortly by ACD/Labs ACD/Name to Structure product released in 2000.50 Two more commercial products are available Chemlnnovation s NameExpert51 and... 

OpenEye s Lexichem,23 and ChemAxon52 has announced the imminent release of their own product early in 2008. As mentioned earlier, an Open Source Java library for the interpretation of IUPAC systematic names,34 OPSIN, has also been made available. In this chapter, most examples are based on Name=Struct and ACD/Name to Structure. We judge these programs to currently be the most advanced products in this area, but all considerations are general in nature and relevant to all of the conversion routines presently existing or still under development. 

Figure 3.6 shows 12 structures that may correspond to the abbreviation DPA. Six of them can be output by the ACD/Name to Structure software package, and six more were found by browsing the Internet. Note that even a specific context cannot guarantee an exact meaning. For example, both structures 3 and 8 were found in publications about coordination compounds. In general, chemical abbreviations are not unique and can rarely be distinguished from other trivial names except for the rather weak criterion that all letters are capitalized. We can conclude that conversion of any trivial name shorter than about five or six characters is not safe. A few rarer exceptions do exist, but this is a very short list. Examples include reserved abbreviations such as those for dimethyl sulfoxide (DMSO) and ethylenediaminetetraacetic acid, EDTA. 

ACD/Name, Advanced Chemistry Development, Toronto, Ontario, Canada. 

ACD/Name (Advanced Chemistry Development). Generate Structure From Name http // www.acdlabs.com/products/name lab/rename/tech.html (accessed December 16, 2007). 

Parent chemical or metabolite number for cross-reference to Table El (Appendix E, Allethrin) Metabolism source, Kaneko and Miyamoto (2001) and Kaneko (2010). CAS names are used from ACD/Names, version 12.0 (Advanced Chemistry Development, Toronto, Ontario, Canada)... 

ChemSketch is a professional software package that is available free of charge from Advanced Chemistry Development Inc. (ACD). Besides the editor, it has several modules (ACD/Dictionary, ACD/Tautomers), extensions, and add-ins concerning the calculation of physicochemical properties, input of spectra and chromatograms, naming of molecules, and a viewer. 

Name/ version Alchemy 2000 V2.0 ACD/ Chems-ketch 5.0 Chem- Drauf 7.0.1 Chemsite 3.01 Chemistry 4D Draw 6.0 Chem Window 6.0 Isis/Drow Z4 CACTVS 3.176 ACD/SDA 1.30 jehem- Paint7 V1.Zpre JME Mervin 2.10.5 ... 

Name/ SymApps ChemBD ACD/3D MraMol Rasmol Molmol JMol chime Ortep III ViewerLite ... 

Name/ version SymApps Chem3D Ultra 7.0 ACD/3D View UltraMol 2003 Rasmol Molmol JMol chime 2.63 Ortep III VieiverLite... 

For users who prefer to draw in new structures, the later versions of Chem Draw will deliver a SMILES notation which can be used via cut and paste commands, and ISIS Draw delivers a MOLfile which can be automatically converted to a SMILES file. ACD / LogP uses a proprietary drawing program, MolDraw, which is easy to learn and use. Entry by name in ACD is accomplished via a Dictionary with about 48,000 entries. Drawn structures can be saved to a file, but in version beta 0.9 of ACD/LogP there is no method of batch entry from either SMILES files or MDL MOLfiles. 

Name Meas. CLOGP KOWW ACD KLOGP ALOGP BLOGP... 

Nomenclature for the eight-membered 1,4-diheterocycles follows ILJPAG rules and the names are generated with the ACD software. The parent unsaturated systems are referred to as the corresponding -cines, whereas the fully saturated rings are recognized as -canes. Benzo and dibenzo derivatives follow the standard IUPAC nomenclature. Specific names appear for the individual compounds, where appropriate. 

Converting names to structures NamExpert from Cheminnovation, http //www.cheminno-vation.com CD/Name from ACD Labs, http // www.acdlabs.com. 

ACD is a hypoprolrferative anemia that has traditionally been associated with infectious or inflammatory processes, tissue injury, or conditions associated with the release of proinflammatory cytokines. Alternative names include anemia of inflammation and cytokine-mediated anemia. The pathogenesis of the anemia of chronic disorders is based on three abnormalities shortened erythrocyte survival, impaired marrow response, and disturbance of iron metabolism. Pathologically, the RBCs have a shortened life span, and the bone marrow s capacity to respond to EPO is inadequate to maintain normal Hgb concentration. The cause of this defect is still uncertain, but appears to involve a block in the release of iron from the reticuloendothelial cells of the marrow. Various cytokines, such as interleukin-1, interferon-y, and tumor necrosis factor released during these illnesses may inhibit the production or action of EPO or the production of RBCs. ... 

The nomenelature of CDs is not exact. Maltose is a disaceharide. i.e.. a eyelomaltopentaose eould be interpreted as a 10-glucopyranose-containing eyelie oligosaccharide. Otherwise, this is the five-membered pre-aCD. How would a four-membered CD be named ... 

Fortunately, the praetieally important, industrially produced CDs are the e-, p-, and yCDs. Their names are unambiguous and need not be changed. A eomplete and unanimous nomenclature was suggested by Lichtenthaler and Immel. " e.g., the pre-aCD is named cyclo-a(l —> 4)-glucopentaoside. This nomeilelature is recommended for the so-called minor CDs as well as for any other cyclic oligosaccharides. 

When StrucEluc was first introduced, it only allowed 1-D-NMR data with other information for structural elucidation of molecules containing fewer than 25 atoms. A recent enhancement of StrucEluc now involves a variety of 2-D NMR data as well as data from IR and mass spectra.Such improvements have allowed this code to elucidate product molecules containing more than 60 atoms. This program now forms a suite of programs offered under the name ACD/StructureElucidator. 

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