Samples & Databases

ACD/Labs provides sample and database files for free use with our software. Many of these files are from third-parties and are not tested or supported by ACD/Labs.

Title Summary Download
ACD/AutoChrom
AutoChrom MS Example Files (Package 1) User verified results for the compounds included in the mixture (unprocessed project ready to start peak tracking). Includes all support files necessary to perform full LC/MS/UV peak tracking.

Full Description

AutoChrom's workflow-based chemometric processing system is designed to extract elution data from even the most challenging datasets. To help demonstrate this capability, we have provided some projects for download. Download them in processed and unprocessed form, to experiment with the toolset and compare to the fully-processed project.

This LC/UV/MS project contains an elaborate screening wave for two subsamples, containing a total of 18 peaks. One component is shared between the two subsamples. This project allows you to see spectral changes as a result of the four screening pHs.

A completed, processed version without supporting data is also provided as Package 2 (3 MB).

659 Mb
AutoChrom MS Example Files (Package 2) User verified results for the compounds included in the mixture (cannot be reprocessed).

Full Description

AutoChrom's workflow-based chemometric processing system is designed to extract elution data from even the most challenging datasets. To help demonstrate this capability, we have provided some projects for download. Download them in processed and unprocessed form, to experiment with the toolset and compare to the fully-processed project.

This LC/UV/MS project contains an elaborate screening wave for two subsamples, containing a total of 18 peaks. One component is shared between the two subsamples. This project allows you to see spectral changes as a result of the four screening pHs.

A completed, processed version with supporting data is also provided as Package 1 (659 MB).

3 Mb
ACD/ChemFolder
AIDSDRUGS This is a database of 196 drugs referenced in the National Library of Medicine (NLM) AIDSDRUGS file. Records contain the chemical structure, its name, systematic name, disease treated, DRG number, classification code, and, where appropriate, physchem properties such as logP and pKa. This is based on a table compiled by Dr. Mike Hazard at the US National Institute of Health.
219 Kb
Asinex Express Platinum Collection This collection contains over 45000 structures. This ChemFolder database contains structures, molecular formula, MW, and Asinex identification numbers. We recommend it to ChemFolder trial users who would like to experiment with designing searches, or get a "feel" for working with large structural databases.
8.7 Mb
Biochemicals Molecular biologists and biochemists frequently require information about the molecular weight and solubility of various biochemicals. Over 400 of the more commonly observed biochemicals are now available in this searchable database. Also included for each of the biochemicals are the trivial, IUPAC and Index names, abbreviations, MW, pKa, solubility, and numerous other physicochemical properties calculated using ACD/Name, ACD/LogP, ACD/pKa, and other predictors from the ACD/Labs product suite and stored in the latest ACD/ChemFolder version 7.0 format.
232 Kb
Chemical Abbreviations Contains structures, abbreviations, names and molecular weights for over 400 compounds. Simply open it up and search on "Abbreviation" whenever you come across a chemical acronym that puzzles you.
162 Kb
Crystal Structure Crystal Structure Data for common ions, molecules, and complexes include organometallics, metalloproteins and their metal sites. This database contains the structure or drawing of 311 organometallic and inorganic compounds listed on the Wherland Crystal Structure web site. Where applicable, the name, MW and formula of each compound is given. Each entry contains links to MOL and MSV files. Developed and compiled by Prof. Scot Wherland, Department of Chemistry, Washington State University.
111 Kb
Cyberbotanica The Cyberbotanica web site was developed by Lucy Snyder as a part of Indiana University's BioTech Project, and it has since then found a home at the Institute of Cellular and Molecular Biology at U Texas. Over 40 compound structures are presented, and certain physical chemistry properties (solubility, logD at blood pH, logP), of the compounds have been calculated using ACD/Labs software algorithms and the systematic chemical names have been generated.
151 Kb
Digital Image Collection of digital images taken using various photo-microscopy techniques. The database is fairly large in size and some images may take some time to load when scrolling through the record entries. ChemFolder can contain image files such as wmf, jpeg, or tif. These images were entered into the database by first loading them into MS Imaging or MS PhotoEditor and then Cutting and Pasting into the ChemSketch window. At this point, they are entered into the database simply by pressing the Database button on the taskbar. Special Note: All images were obtained from either the Nanotheatre @ Digital Instruments/Veeco Metrology Inc. or Surface Science Western @ University of Western Ontario.
5.86 Mb
Digital Specialty Chemicals Over 1300 compounds available from Digital Specialty Chemicals, which specializes in the synthesis of phosphines, chiral phosphine ligands, and other phosphorus-based organic chemicals, as well as silanes and organometallics. Entries include chemical name, catalog number, CAS number, Index Name, IUPAC name, formula weight and molecular formula. Some entries contain additional experimentally measured values such as melting point, refractive index, and boiling point.
293 Kb
Enhanced DSSTox Databases Carcinogenic Potency Database
646 Kb
Enhanced DSSTox Databases EPA Water Disinfection by-Products with Carcinogenicity Estimates
87 Kb
Enhanced DSSTox Databases EPA Fathead Minnow Acute Toxicity Database
237 Kb
Enhanced DSSTox Databases FDA's Center for Drug Evaluation & Research - Maximum (Recommended) Daily Dose Database
811 Kb
Enhanced DSSTox Databases FDA's National Center for Toxicological Research - Estrogen Receptor Binding Database
138 Kb
EPA/IARC Genetic Activities Profile Genetic Activity Profiles (GAP) are graphics used to summarize toxicological data on the genetic and related effects of chemical agents. This database contains the molecular structures, names, and certain phys-chem properties of these chemical agents. (It does not contain the GAP plots, however.) This database is a joint collaboration between ACD/Labs and the EPA.
291 Kb
FDA Approved Drug Products This is the structure-searchable database of 1573 drug products. This list of drug products is compiled by the U.S. Food and Drug Administration (FDA). The database contains structures, names, application number, formula, and formula weight. The structural properties were predicted by ACD/Name to Structure Batch version 10.0.
1.4 Mb
Flavours The Flavours Matrix was developed by Prof. Robert Lancashire of the University of West Indies, Jamaica. Physical chemistry properties (solubility, pKa, logD, logP, BP), of the compounds have been calculated using ACD/Labs software algorithms and the systematic chemical names have been generated.
183 Kb
Food Additives Advanced Chemistry Development is grateful to the Department of Chemistry of the University of West Indies, Jamaica, for Food Additives database, which now includes ACD/Labs naming and physchem properties, where applicable.
428 Kb
Goodman & Gilman This database is designed for those in the fields of medicine, drug design, medicinal chemistry, pharmacokinetics, pharmacology, toxicology, combinatorial chemistry, molecular biology, etc. Researchers often require drugs with particular properties for experimental design and decision making or wish to design new drugs with particular properties. Some of these qualities are: aqueous solubility, MW < 500, logP < 5, number of H-bond donors < 5, number of H-bond acceptors < 10, low first-pass metabolism, no interaction with PGP or CYP 3A4, etc. These concepts may be applicable to your compounds.

Full Description

For over 60 years, Goodman and Gilman's The Pharmacological Basis of Therapeutics1 has represented the benchmark of excellence for anyone seeking the latest information in pharmacology. It contains over 300 drugs, together with dosage form, dose, first-pass metabolism, P-glycoprotein interaction (PGP), oral bioavailability, CYP450 metabolism, volume of distribution, half-life, peak time, peak concentration, plasma binding, urine excretion, clearance, and blood-to-plasma ratio.

The database presented here contains this same data, as well as the chemical structures and additional information computed by ACD/Labs software: Lipinski's parameters, most acidic and basic pKas, logD, solubility, polar surface area, molar volume, and IUPAC name. This free database has several advantages over the book version: you can search by structure, substructure, property, and PK end-point.

752 Kb
Human Metabolome Project Database The Human Metabolome Database (HMDB) is an electronic database containing detailed information about small molecule metabolites found in the human body. The database contains over 7500 metabolite entries including both water-soluble and lipid soluble metabolites as well as metabolites that would be regarded as either abundant (> 1 µM) or relatively rare (< 1 nM).

Full Description

Metabolomics, or metabolic profiling, is an emerging branch of genetic research. It uses small molecules called metabolites to detect changes in cell behavior and organ function. It also uses these chemicals to monitor and measure the larger-scale physiological changes that occur in response to subtle changes in the environment, thus helping to improve our monitoring of adverse drug reactions and better understand individual sensitivities to prescription drugs.

The Human Metabolome Project (HMP) brings together researchers from several Canadian universities, hospitals, research institutes and industry to assist in the development of comprehensive metabolite databases and infrastructure with the goal of creating new medical tools to quickly and inexpensively profile metabolites for disease diagnosis and management. www.hmdb.ca

The Human Metabolome database is distributed with permission from David Wishart, Department of Computing Science, University of Alberta.

5 Mb
Mole Chemical Corporation Contains the searchable structures of 274 compounds that are offered through the Mole Chemical Corporation. Database is searchable by MW, formula, MCC number, and IUPAC, Index and trivial names. Also contains predicted boiling points.
60 Kb
Molecule of the Month (U. Bristol) Prof. Paul May at the University of Bristol School of Chemistry has developed a Molecule of the Month website that features a different molecule of interest every month. We have collected these molecular structures, along with links to their web pages, into a single ACD/ChemFolder database.
330 Kb
Sample EPA Contains the searchable structures of 43 common pesticides and related. This EPA-available database is searchable by MW, formula, CAS reg. number, and IUPAC, Index and trivial names. Also contains predicted boiling points.
30 Kb
Standard Agent Database by National Cancer Institute Structure-searchable database of 139 standard agents for the Human Tumor Cell Line Screen.

Full Description

Compiled by the Developmental Therapeutics Program (DTP) at the US National Cancer Institute at the National Institute of Health (NCI/NIH). Contains structures, names, NSC and CAS numbers, "mechanism of action" category, and where applicable, the pKa and logP values predicted by ACD/Labs version 5.0 algorithms.

199 Kb
Trans World Chemicals The Trans World Chemicals (TWC) database comprises all the chemicals currently available from TWC, whose website can be found at www.transworldchem.com

Full Description

This ChemFolder database, as well as containing all the usual fields for a database of this type, contains a potted history of notation systems that have been used or are currently in use for defining chemicals in computer systems. These are Wiswesser Line Notation (WLN), which is perhaps the first system used successfully for handling chemical structure search systems, SMILES, which was introduced in the late 70s/early 80s and is still widely used, and the new IUPAC InChI code. You could call it the Yesterday, Today, and Tomorrow file!

Smiles and InChI can be derived from chemical structural diagrams, whereas WLN was only ever derived by specially trained people.

This file has been produced by BARK Information Systems who have been producing high quality Chemical Databases for nearly 35 years, with over 100 databases having been produced (and often maintained) for chemical companies, publishers, government and regulatory bodies.

706 Kb
ACD/ChromGenius
Supelco Knowledebase Developed using Supelco Ascentis columns. The methods are LC/MS compatible.

Full Description

ACD/ChromGenius consults a knowledge base to calculate retention times for new structures, to help you decide which method from a set will be the most appropriate for a new separation. Each knowledge base contains structures and retention times for compounds separated using a set of generic separation methods.

The Supelco ChromGenius Knowledge Base contains a set of eight standard separation methods that were designed for LC/MS. The methods were designed to be complementary to maximize the chance that a method in the set can elute all components of interest in a reasonable timeframe, and resolve all key components.

Retention times were measured for a collection of 250 compounds using the ten generic separation methods. The data were acquired at Supelco in Bellefonte, PA, USA.

Please note that you need a copy of ACD/ChromGenius in order to read the database.

1.5 Mb
Thermo Electrom Knowledgebase Developed using Thermo Hypersil GOLD, HyPURITY, and Fluophase columns. The methods are LC/MS compatible.

Full Description

ACD/ChromGenius consults a knowledge base to calculate retention times for new structures, to help you decide which method from a set will be the most appropriate for a new separation. Each knowledge base contains structures and retention times for compounds separated using a set of generic separation methods.

The Thermo ChromGenius Knowledge Base contains a set of ten standard separation methods that were designed for LC/MS. The methods were designed to be complementary to maximize the chance that a method in the set can elute all components of interest in a reasonable timeframe, and resolve all key components.

Retention times were measured for a collection of 250 compounds using the ten generic separation methods. The data were acquired at Thermo Electron in Runcorn, UK.

Please note that you need a copy of ACD/ChromGenius in order to read the database.

1 Mb
ACD/Labs Spectrus DB
AAFS Toxicology Section: Mass Spectra of Drugs This collection of Mass Spectra is provided by the Mass Spectrometry Database Committee (MSDC) of the American Academy of Forensic Sciences (AAFS), Toxicology Section. The committee coordinates the generation of mass spectra of new drugs and metabolite standards. This database includes drugs, metabolites and some breakdown products.

Full Description

The following disclaimer is emphasised. The information and data contained within the Web pages is offered freely for the information and assistance of forensic toxicologists and allied professions. While every care has been taken to avoid errors, neither the committee, nor the Toxicology Section of the AAFS, will be held liable for the consequences of any errors which may have been overlooked. It is the responsibility of any end-user of the information, regardless of profession, to ensure that decisions regarding the final identification of drugs or their metabolites, are independently verified. Further information...

1.6 Mb
David Sullivan FT-IR Library The David Sullivan FT-IR Library was measured by David L. Sullivan in the Chemical Engineering Dept at the University of Texas at Austin. The database contains a variety of materials in the gas, liquid, polymer melts, solid phase, and adsorbed species on catalyst surfaces. Both David Sullivan and ACD/Labs are providing these files as a service and make no guarantees or warranties on the usefulness or correctness of the information or data contained herein.
467 Kb
FBI Collection of FT-IR Spectra of Fibers These results were originally published in Spectrochimica Acta, v.46, p.1513, 1991 in a paper entitled "Spectral Database for the Identification of Fibers by Infrared Microscopy" by Mary W.Tungol, Edward G.Bartick, and Akbar Montaser of the FBI Academy, Forensic Science Research and Training Center, Quantico, VA 22135 (E.G.B.) and the Department of Chemistry, The George Washington University, Washington, D.C. 20052 USA. This data was downloaded from Spectrochimica Acta Electronica and compiled.
345 Kb
FT-IR Spectra of Solid Phase Synthesis Resins Library The collection was assembled by Edward Orton at Rhone-Poulenc Rorer Pharmaceuticals and contains spectra of polystyrene-based solid phase synthesis resins used for combinatorial chemistry and parallel synthesis applications. Resins were used as received from the manufacturers. The original OMNIC data files can be obtained by contacting Edward Orton directly at his e-mail: ortone@rpr.rpna.com. Resin samples were donated by Advanced ChemTech Inc. and Novabiochem Inc.
196 Kb
Human Metabolome Project Database The Human Metabolome Database (HMDB) is an electronic database containing detailed information about small molecule metabolites found in the human body. The database contains over 7500 metabolite entries including both water-soluble and lipid soluble metabolites as well as metabolites that would be regarded as either abundant (> 1 µM) or relatively rare (< 1 nM).

This file contains ~500 structures from the HMDB where 1D 1H and 13C spectra are reported.

Full Description

Metabolomics, or metabolic profiling, is an emerging branch of genetic research. It uses small molecules called metabolites to detect changes in cell behavior and organ function. It also uses these chemicals to monitor and measure the larger-scale physiological changes that occur in response to subtle changes in the environment, thus helping to improve our monitoring of adverse drug reactions and better understand individual sensitivities to prescription drugs.

The Human Metabolome Project (HMP) brings together researchers from several Canadian universities, hospitals, research institutes and industry to assist in the development of comprehensive metabolite databases and infrastructure with the goal of creating new medical tools to quickly and inexpensively profile metabolites for disease diagnosis and management. www.hmdb.ca

The Human Metabolome database is distributed with permission from David Wishart, Department of Computing Science, University of Alberta.

151 Mb
Human Metabolome Project Database The Human Metabolome Database (HMDB) is an electronic database containing detailed information about small molecule metabolites found in the human body. The database contains over 7500 metabolite entries including both water-soluble and lipid soluble metabolites as well as metabolites that would be regarded as either abundant (> 1 µM) or relatively rare (< 1 nM).

This file contains >500 structures from the HMDB where 1D 1H and 2D 1H–13C HSQC spectra are reported.

Full Description

Metabolomics, or metabolic profiling, is an emerging branch of genetic research. It uses small molecules called metabolites to detect changes in cell behavior and organ function. It also uses these chemicals to monitor and measure the larger-scale physiological changes that occur in response to subtle changes in the environment, thus helping to improve our monitoring of adverse drug reactions and better understand individual sensitivities to prescription drugs.

The Human Metabolome Project (HMP) brings together researchers from several Canadian universities, hospitals, research institutes and industry to assist in the development of comprehensive metabolite databases and infrastructure with the goal of creating new medical tools to quickly and inexpensively profile metabolites for disease diagnosis and management. www.hmdb.ca

The Human Metabolome database is distributed with permission from David Wishart, Department of Computing Science, University of Alberta.

733 Mb
Ludmila Tumanova's collection of quantitative IR and FT-IR Ludmila Tumanova, a senior scientist at the Institute of Spectroscopy of the Russian Academy of Sciences, presents a gas phase IR and FT-IR spectral library. This sample library contains infrared spectra for organosilicon, halomethane, and organofluoric compounds recorded at exact pressures and cell path lengths; therefore the spectra are suited for qualitative work and for quantitative investigations as well. Dr. Tumanova welcomes enquiries about extending this collection on a commercial basis if the interest arises.
172 Kb
PhotoMetrics Inc. FT-IR Library This spectral collection comes from a shareware library of FT-IR data made available by Photometrics Inc., The Material Characterization Laboratory. No guarantees or warranties on the correctness of the information or data are provided by ACD/Labs or Photometric Inc.
220 Kb
Widener University NMR Collection This collection was assembled in the Widener University by Dr. Scott E. Van Bramer. Many of these compounds are student samples, and they may include some impurities.
413 Kb