ACD/Labs Online News

May, 2004
ACD/Labs Online (I-Lab) Upgrades Predictors and Database Searches to Our Version 8.0 Capabilities

NMR and PhysChem Databases were expanded to offer:

• ¹H NMR database search (over 165,000 structures)
• ¹³C NMR database search (over 165,000 structures)
• ¹⁵N NMR database search (over 8000 structures)
• ¹⁹F NMR database search (over 13,800 structures)
• ³¹P NMR database search (over 22,600 structures)
• pK_adatabase search (over 15,900 structures)
• LogP database search (over 18,400 structures)
• Solubility database search (over 5000 structures)

Name capabilities now include the ability to generate IUPAC and Index (CAS) chemical names for:

• Structure- and source-based names for polymer structures
• Coordination compounds including:
  • Neutral and anionic compounds
  • Cyclopentadienyl complexes like ferrocenes
• Expanded naming of natural and biochemical compounds to include:
  • Porphyrins, phthalocyanines, porphyranzines, and phorbines
  • Nucleotides and nucleosides