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Spectral Database for Organic Compounds National Institute of Advanced Industrial Science and Technology (AIST), Japan Organic compounds Spectra:IR Raman MASS ESR 1 H NMR 13 C NMR SDBS No curated "SDBS". 34,000 Serum Metabolome Database: The Metabolomics Innovation Centre: found in blood serum "Serum Metabolome DB". 4,651 Solvent Selection Tool
NCI Database Compound, substance, and bioactivity data, advanced search panel; NIST Chemistry WebBook Compound data and spectra; Chemical catalogue Compounds search engine; Chemfinder Compound data (cookie-based accession limit) SDBS Spectra (UV/Vis, IR, NMR) Bordwell pKa Table pK a values in DMSO; Organic Synthesis Selected and commented reactions
Computer-assisted organic synthesis software is a type of application software used in organic chemistry in tandem with computational chemistry to help facilitate the tasks of designing, predicting, and producing chemical reactions. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired molecule.
IGDB (Internet Games Database) IMDb (Internet Movie Database) INDUCKS; IndexMaster; Informit (database) Inorganic Crystal Structure Database; Interment.net
For example, a chemical database might store a molecule with stereochemistry unspecified, whereas a chemical registry system requires the registrar to specify whether the stereo configuration is unknown, a specific (known) mixture, or racemic. Each of these would be considered a different record in a chemical registry system.
SQL, ODBC, JDBC, ADO.NET, Embedded SQL, C, C++, Python Proprietary Mimer SQL is a general purpose relational database server that can be configured to run fully in-memory. Mimer SQL has full ACID support, support for stored procedures and is the only database that has a full score on SQL compliance Mnesia: Ericsson: 2014 Open Source Erlang License
Reaxys is a web-based tool for the retrieval of information about chemical compounds and data from published literature, including journals and patents. The information includes chemical compounds, chemical reactions, chemical properties, related bibliographic data, substance data with synthesis planning information, as well as experimental procedures from selected journals and patents.
SIRIUS can search in databases of hypothetical structures. [16] This could be for example interesting for finding derivatives. The predicted molecular fingerprint offers structural information about, e.g., substructures. [10] CANOPUS predicts the compound classes of a molecule without searching in a database. [15]