| 开发者 | InChI Trust |
|---|---|
| 首次发布 | 2005年4月15日[1][2] |
| 稳定版本 | 1.05 （2017年3月） |
| 操作系统 | Microsoft Windows及类Unix系统 |
| 系统平台 | IA-32 and x86-64 |
| 文件大小 | 4.3 MB |
| 语言 | 英语 |
| 许可协议 | IUPAC / InChI Trust Licence |
| 网站 | [失效链接] |
国际化合物标识（InChI，英语：International Chemical Identifier）是由国际纯粹与应用化学联合会和国家标准技术研究所联合制定的，用以唯一标识化合物IUPAC名称的字符串。
例子
| 1 | CH3—CH2—OH 乙醇 |
InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3 |
| 2 |  维生素C |
InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 |
层
国际化合物标识分为六个层，每个层之间以“/”分隔，并在开头以一个小写字母标明层的性质：
- 主层：以“1”表示
- 电荷层：以“q”表示
- 立体化学层：以“t”，“m”，“s”表示
- 异构体层（Isotopic layer）：以“i”表示
- 固定氢原子（Fixed-H layer）：以“f”表示
- 再连接层（Reconnected Layer）：以“r”表示
其中主层是必不可少的，其他的层是可以省略的。
子层
每个层都可以分成若干子层（sub-layer），比如主层可以分成以下三个子层：
InChIKey
InChIKey是InChI的哈希，其长度为固定的27字符，适用于在数据库或网际网路中进行检索。其无法被直接解读为InChI明文。
举例
以维生素C的InChI为例：
| 1/C6H8O6 | /c7-1-2(8)5-3(9)4(10)6(11)12-5 | /h2,5,7-10H,1H2 | /t2-,5+/m0/s1 |
| 化学式层 | 原子连接层 | 氢原子层 | 立体化学层 |
该物质的InChIKey则为CIWBSHSKHKDKBQ-JLAZNSOCSA-N。
注释
- ↑ IUPAC International Chemical Identifier Project Page. IUPAC. [2012-12-05].
- ↑ Heller, Stephen; McNaught, Alan; Stein, Stephen; Tchekhovskoi, Dmitrii; Pletnev, Igor. InChI - the worldwide chemical structure identifier standard. Journal of Cheminformatics (Springer Nature). 2013, 5 (1): 7. ISSN 1758-2946. doi:10.1186/1758-2946-5-7.
参见
外部链接
文档和演示文稿
- InChI Trust site
- IUPAC InChI site
- Unofficial InChI FAQ
- 335 KBPDF
- [1]
- Description of the canonicalization algorithm
- Googling for InChIs a presentation to the W3C.
- The Semantic Chemical Web: GoogleInChI and other Mashups, Google Tech Talk by Peter Murray-Rust, 13 Sept 2006
- IUPAC InChI, Google Tech Talk by Steve Heller and Steve Stein, 2 November 2006
- InChI Release 1.02 InChI final version 1.02 and explanation of Standard InChI, January 2009
软件和服务
- NCI/CADD Chemical Identifier Resolver Generates and resolves InChI/InChIKeys and many other chemical identifiers
- ChemSpider InChI resolver
- Search Google for molecules (generates InChI from interactive chemical and searches Google for any pages with embedded InChIs). Requires Javascript enabled on browser
- ChemSketch, free chemical structure drawing package that includes input and output in InCHI format
- PubChem online molecule editor that supports SMILES/SMARTS and InChI
- ChemSpider Services that allows generation of InChI and conversion of InChI to structure (also SMILES and generation of other properties)
- MarvinSketch from ChemAxon, implementation to draw structures (or open other file formats) and output to InChI file format
- BKchem implements its own InChI parser and uses the IUPAC implementation to generate InChI strings
- CompoundSearch implements an InChI and InChI Key search of spectral libraries
- JNI-InChI Java library that wraps the InChI library
- the Chemistry Development Kit uses JNI-InChI to generate InChIs, can convert InChIs into structures, and generate tautomers based on the InChI algorithms
- Bioclipse generates InChI and InChIKeys for drawn structures or opened files