Inchikey

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WebMay 7, 2015 · IUPAC Standard InChIKey: KGHMWBNEMFNJFZ-UHFFFAOYSA-N Copy; CAS Registry Number: 192-65-4; Chemical structure: This structure is also available as a 2d Mol file or as a computed 3d SD file The 3d structure may be viewed using Java or Javascript. http://inchi.info/keygenerator_en.html

InChI Homepage - InChI Trust

WebInChI (International Chemical Identifier)は、標準的かつ人間が読める方法で分子情報を提供し、またウェブ上でのデータベースからの情報の検索機能を提供する。. 元々、2000 … WebInChI Keys are generated using algorithms that take into account the structure of the chemical compound, including its atoms, bonds, and other structural features. The InChI … how to take care of baby hamsters without mom

InChIKey.Info Molecular Database with searchable InChI codes

WebSep 1, 2024 · One can use unichem from bioservices for this, however, these functions all require the InChIKey as input, e.g. KDXKERNSBIXSRK-YFKPBYRVSA-N Is it possible to interconvert the two using bioservices and if not is it possible to somehow use the functions in unichem with InChI rather than the InChIKey? WebJul 4, 2015 · The InChIKey is a character signature based on a hash code of the InChI string. A hash code is a fixed length condensed digital representation of a variable length … WebMay 9, 2024 · The next four letters, “UHFF”, are unused. The rest of the Long-RInChIkey lists the molecules in the reaction, with a double-hyphen “–” separating layers two, three and four. The repeated “uhfffaoysa” indicates that all the components lack stereochemistry. This can be decoded by comparing it with the InChIKey for each component: ready mixed mortar at b\\u0026q

InChIKey (inchikey) — Open Babel v2.3.1 documentation

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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.). how to take care of baby ducksWeb// "The InChIKey is a character signature based on a hash code of the InChI string. Also, this hash // may serve as a checksum for verifying InChI, for example, after transmission over a network." // InChIKey has four (4) distinct components: a 14 … ready mixed grey floor tile grout

"WebJan 24, 2024 · InChIKey Identifier: QIVBCDIJIAJPQS-FKOBDKTLDJ CAS Number: 73-22-3 MDL Number: MFCD00064340 Melting point: 280-285 °C Solubility in water: 11,4 g/L (20 °C); pKa - 2,83; pKb - 9,39 IR and H1 NMR spectrum: n/a MSDS (Material Safety Data Sheet): n/a 2D Molfile: Get the molfile 3D PDB file: Get the PDB file " - Inchikey

Inchikey

WebMay 30, 2015 · InChIKey is an encoded version of the hash codes calculated from a source InChI string, elaborated with convenience “flag symbols”. Hashing is a one-way … 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 ...

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http://inchi.info/keygenerator_en.html WebInChIKey (inchikey) ¶ A hashed representation of the InChI. The InChIKey is a fixed-length (27-character) condensed digital representation of an InChI, developed to make it easy to …

WebUniChem 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): WebInChIKey generator - www.InChI.info InChIKey generator This online service lets you generate an InChIKey from InChI. It uses our reimplementation of the InChI->InChIKey …

WebAug 11, 2024 · The hash function generates a standard key of 27 characters that stores information in four parts (see figure 5). The InChIKey may be a standard or nonstandard … http://inchi.info/keychecker_en.html

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.

WebConvert InChIKey to InChI. Internally searches InChIKey against ChemSpider database. Test To test the operation using the HTTP POST protocol, click the 'Invoke' button. Parameter: Value: inchi_key: SOAP 1.1. The following is a sample SOAP 1.1 request and response. The placeholders shown ... ready mixed floor tile grout greyWebN-Methyl-1H-pyrazole-1-ethanamine trihydrochloride, CAS号949100-10-1, 分子量为234.55, 分子式C6H14Cl3N3, 标准纯度95%, 毕得医药(Bidepharm)提供949100-10-1批次质检（如NMR, HPLC, GC）等检测报告。 how to take care of azalea plantsWebDec 5, 2024 · Category Thermodynamics. (Modified 26 November 2024) CAS Registry Numbers are a common component identifier used in many property database files. Therefore, they can often be used to convert to different identifiers like e.g. SMILES strings. This article shows you how to automatically convert CAS Registry Numbers into another … how to take care of azalea flowerWebIUPAC Standard InChIKey: WEVYAHXRMPXWCK-UHFFFAOYSA-N Copy CAS Registry Number: 75-05-8 Chemical structure: This structure is also available as a 2d Mol file or as a computed 3d SD file The 3d structure may be viewed using Java or Javascript. Other names: Cyanomethane; Ethanenitrile; Ethyl nitrile; Methane, cyano-; Methanecarbonitrile; Methyl … ready mixed flexible tile groutWebDec 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 … how to take care of baby chinchillasWebAn InChI (International Chemical Identifier) key is a unique identifier for a chemical compound, and it can be used to look up information on the compound in other databases. The molecular weight of a molecule is the mass of one molecule of the compound, and it is typically expressed in units of grams per mole (g/mol). ready mixed grout for floor tilesWeb鄰甲酚酞（英語： o-Cresolphthalein ）是酸鹼指示劑，分子式為C 22 H 18 O 4 。它不溶於水，但溶於乙醇。其溶液在pH值8.2以下為無色，在9.8以上為紫色。它在醫學上用於測定人體內的鈣含量，或用於合成聚酰胺或聚酰亞胺。. 參考資料 how to take care of baby kittens 2 weeks old