Web理化学研究所の天然化合物バンク (RIKEN NPdepo) に登録されている化合物を検索するデータベースです。化合物の名称、CAS番号、分子量、構造、InChI情報等を収録しています。生理活性やスペクトル情報の項目もあります。化合物ID、化合物名、InChIKeyや部分構造を指定した検索が可能です。 http://inchi.info/keygenerator_en.html
The IUPAC International Chemical Identifier (InChI)
WebDec 20, 2012 · InChIKey is a 27-character compacted (hashed) version of InChI which is intended for Internet and database searching/indexing and is based on an SHA-256 hash of the InChI character string. The first block of InChIKey encodes molecular skeleton while the second block represents various kinds of isomerism (stereo, tautomeric, etc.). WebJun 10, 2024 · This page allows you to search the entire ChemSynthesis database using a number of criteria. Text search is the fastest and the easiest way to search the database. You just enter a value/keyword and click on the search button. You can search for substances by IUPAC, full and partial trade name, InChIKey, CAS Registry Number, … phishme news
InChIKey generator - www.InChI.info
WebMay 30, 2015 · As a result, the first InChIKey block is always the same for the same molecular skeleton. All isotopic substitutions, changes in stereoconfiguration, tautomeric state and coordination bonding are reflected in the second block. InChIKey inherits the Standard or non-standard nature of the parent InChI (signified by a dedicated flag … WebJul 13, 2015 · Hello, Here is an example of a compound for which the Marvin generated InChIKey is different from the one from IUPAC. c1ccc (cc1)C (N)P (=O) (O)O. IUPAC : ZKFNOUUKULVDOB-XMBMESGPNA-N. MARVIN : ZKFNOUUKULVDOB-UHFFFAOYNA-N. There have been a few other examples that I have not recorded, unformtunately. The … WebJun 10, 2024 · You can search for substances by IUPAC, full and partial trade name, InChIKey, CAS Registry Number, molecular formula, molecular weight and journal title. … tsrtc books