Inchikey号
WebThe InChIKey has been designed so that Internet search engines (such as Google, Yahoo, Bing, etc.) can search and find the links to a given InChI. To make the InChIKey the InChI string is subjected to a compression algorithm to create a fixed-length string of upper-case characters. While the InChI to InChIKey hash compression is irreversible ... http://inchi.info/keychecker_en.html
Inchikey号
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WebAs reported variously last month (see here for one such review) IUPAC have now released a new (1.02beta) version of their software which allows hashed versions (fixed length 25-character) of the InChI, so-called InChIKey’s, to be generated which are much more search engine friendly. Compare a regular InChI identifier: InChI=1/C49H70N14O11/c1 ... WebPubChem 检索可得到的结果包含了分子式、SMILES、2D和3D结构、InChI和InChIKey、相对分子质量、脂水分配系数、氢键受体和供体数目、可旋转键数目、互变异构体数目等基本的结构信息和物化性质，除此以外，还有该化合物作为药物的剂型和商品信息、药理性质、毒性、生物活性检测等信息，并通过文献 ...
WebMay 7, 2024 · To address this issue, the InChIKey was introduced for Internet and database searching/indexing. It is a 27-character string derived from InChI, using a hashing algorithm. Hashing is a one-way mathematical transformation typically used to calculate a compact fixed length digital representation of a much longer string of arbitrary length. WebInChIKey: InChIKey string list. SMILES: SMILES string list. Synonyms: Synonym string list. The input list can be provided by text, a file, or Entrez history. Registry IDs, SIDs, CIDs, …
WebDrugBank displays this information in the "Identification" section of the drug entry. InChI and the InChI key are displayed adjacently, allowing the user to take note of the difference between the two identifiers 3 . As seen in the attached image 3, the InChI key for theobromine is much shorter and easier to read than the InChi 3. WebJul 31, 2015 · PubChem compound 6925665 is the zwitterionic form of L-phenylalanine (protonated amine and deprotonated carboxylate). Pubchem has decided that this species should be called " (2S)-2-azaniumyl-3-phenylpropanoate". The SMILES and InChI identifiers are: SMILES: C1=CC=C (C=C1)CC (C (=O) [O-]) [NH3+] Inchi: InChI=1S/C9H11NO2/c10-8 (9 …
WebInChI is a structure-based chemical identifier, originally developed by IUPAC. As a standard identifier for chemical databases, InChI is essential for enabling effective information …
WebThe InChIKey is a fixed length (27 character) condensed digital representation of the InChI that is not designed to be human-understandable. InChI is a structure-based identifier, strictly unique, and non-proprietary, open source and freely accessible. InChIKey is a hashed version of InChI which allows for a compact representation and for ... florsheim suede bootsgreed britainWebUniChem provides the option to input either InChI or InChIKey identifiers instead of src_compound_ids. Just paste in your query string, select the appropriate search criteria and click to submit the search. Continuing on with the previous example of yohimbine, you can try a UniChem search using the identifiers below (Figure 5): florsheim strap bootWebJan 24, 2013 · Since its public introduction in 2005 the IUPAC InChI chemical structure identifier standard has become the international, worldwide standard for defined chemical structures. This article will describe the extensive use and dissemination of the InChI and InChIKey structure representations by and for the world-wide chemistry community, the … florsheim sultan bootsWebThis service works as a resolver for different chemical structure identifiers and allows one to convert a given structure identifier into another representation or structure identifier. It can help you identify and find the chemical structure if … greed by c m sutterWebJul 3, 2024 · InChI=1S/C6H8O6/c7-1-2 (8)5-3 (9)4 (10)6 (11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1. InChI Key：CIWBSHSKHKDKBQ-JLAZNSOCSA-N. InChIKey 是对 InChI 运用 … florsheim supacush oxfordWebcas号涵盖从1957年至今的科学文献中确定的物质，其他物质可追溯到20世纪初。 它也称CAS编号(CAS Registry Number，或称CAS Number，CAS Rn，CAS #)，又称CAS登录号或CAS登记号码，是某种物质(化合物、高分子材料、生物序列(Biological sequences)、混合物或合金)的唯一的数字识别 ... florsheim suede sole shoes