“InChI”的概念、定义、翻译、参考文献-科学参考

InChI

Chemistry

单词	InChI
释义	InChI Chemistry A type of line notation introduced by IUPAC. The acronym stands for International Chemical Identifier. Originally, it was IChI (IUPAC chemical identifier). An InChI can give a large amount of chemical information displayed in layers and sublayers separated by forward slashes. For example, the InChI for naphthalene is $InChI = 1 / C 10 H 8 / c - 1 - 2 - 6 - 10 - 8 - 4 - 3 - 7 - 9 (10) 5 - 1 / h 1 - 8 H$ Here, InChI=1 indicates the version of InChI used. The remainder of the string is the main layer. It consists of three sublayers. These are (1) the molecular formula (C₁₀H₈), (2) the atom-connection information (starting with c), and (3) the hydrogens present (starting with h). Other layers can be added for such information as charge, stereochemistry, and isotopic composition. https://www.inchi-trust.org/technical-faq-2/#1.1 An FAQ produced by the InChI Trust https://iupac.org/who-we-are/divisions/division-details/inchi/ Information and downloads from the IUPAC site
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