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The International Chemical Identifier (InChI, pronounced / ˈ ɪ n tʃ iː / IN-chee) [3] is a textual identifier for chemical substances, designed to provide a standard way to encode molecular information and to facilitate the search for such information in databases and on the web.
PubChem ChEMBL SMILES InChI LSM "LINCS". 43,700 LipidBank Japanese Conference on the Biochemistry of Lipids lipids "LipidBank". 7,009 LMSD LIPID MAPS Structure Database Lipids HMDB ChEBI PubChem InChI LMFA "LMSD". 44701 LOLI: List of Lists safety data sheets, regulation "LOLI". Mcule supplied chemicals InChI, SMILES, SDF, physichochemical ...
Chemists can search databases using parts of structures, parts of their IUPAC names as well as based on constraints on properties. Chemical databases are different from other general purpose databases in their support for substructure search, a method to retrieve chemicals matching a pattern of atoms and bonds which a user specifies.
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Chemicalize is an online platform for chemical calculations, search, and text processing. [1] It is developed and owned by ChemAxon and offers various cheminformatics tools in freemium model: chemical property predictions, structure-based and text-based search, chemical text processing, and checking compounds with respect to national regulations of different countries.
Each hit provides information about synonyms, chemical properties, chemical structure including SMILES and InChI strings, bioactivity, and links to structurally related compounds and other NCBI databases like PubMed. In the text search form the database fields can be searched by adding the field name in square brackets to the search term.
The standard search allows querying for systematic names, trade names and synonyms and registry numbers; The advanced search allows interactive searching by chemical structure, chemical substructure, using also molecular formula and molecular weight range, CAS numbers, suppliers, etc. The search can be used to widen or restrict already found ...
The main structure of chemical names according to IUPAC nomenclature. The International Union of Pure and Applied Chemistry (IUPAC) has published four sets of rules to standardize chemical nomenclature. There are two main areas: IUPAC nomenclature of inorganic chemistry (Red Book) IUPAC nomenclature of organic chemistry (Blue Book)