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chemical database small molecules "ChemDB". 5,000,000 ChemExper Chemexper Chemical Directory catalogue chemicals CASno Structure SMILES "ChemExper". Chemxpert Database Chemxpert Chemical Database small molecules database buyers,suppliers "ChemxpertDB". 10,00000 Chemical Book East West University: commercially available compounds
Organic Compounds Database Free compound search by structure; Chemical catalog Compounds, analytical data; Chmoogle The free chemistry search engine; PubChem Compound, substance, and bioactivity data; NCI Database Compound, substance, and bioactivity data, advanced search panel; NIST Chemistry WebBook Compound data and spectra
A chemical database is a database specifically designed to store chemical information. This information is about chemical and crystal structures , spectra, reactions and syntheses, and thermophysical data.
The InChIKey, sometimes referred to as a hashed InChI, is a fixed length (27 character) condensed digital representation of the InChI that is not human-understandable. The InChIKey specification was released in September 2007 in order to facilitate web searches for chemical compounds, since these were problematic with the full-length InChI. [6]
Inorganic Crystal Structure Database (ICSD) is a chemical database founded in 1978 by Günter Bergerhoff at the University of Bonn in Germany and I. D. Brown at McMaster University in Canada. [ 1 ] [ 2 ] It is now produced by FIZ Karlsruhe in Europe and the U.S. National Institute of Standards and Technology .
NIST created this software for GC/MS data in various formats. It deconvolutes coeluting mass spectra, displays mass chromatograms, calculates retention indexes, allows for target compound libraries, and will export spectra to the NISMS Mass Spectral Search Program.
The retention index of a chemical compound is retention time interpolated between adjacent n-alkanes. ... An extensive Kovats index database is compiled by NIST .
Screenshot of the CAS Common Chemistry database with information about caffeine ().. A CAS Registry Number [1] (also referred to as CAS RN [2] or informally CAS Number) is a unique identification number, assigned by the Chemical Abstracts Service (CAS) in the US to every chemical substance described in the open scientific literature, in order to index the substance in the CAS Registry.
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