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InChI

TheInternational Chemical Identifier

InChI is a character string generated by computer algorithm, originally developed by the International Union of Pure and Applied Chemistry (IUPAC). InChI is a Standard Identifier for chemical databases and is essential for 21st century communication, enabling effective information management across chemistry.

IUPAC Division VIII established the InChI Subcommittee to develop the scientific rules for representing defined chemical structures, initially focusing on organic molecules. For other aspects of chemical structures (tautomers, inorganic, organometallic, etc.), the Subcommittee has established Working Groups to extend the Standard to additional areas of chemistry. The conceptual design and direction is decided by the IUPAC Working Groups which are made up of experts in the associated fields. More information on the Working Groups is availablehere.

InChI with its associatedInChIKeywere developed as a non-proprietary and open international standard. The InChI algorithm turns chemical structuresinto unique machine readable strings. InChI and InChIKEY are used for describing, storing and searching chemical structures and all of the associated software components are non-proprietary and open source.

The InChI Trust

TheInChI Trustis a UK charity that oversees the implementation and new rules developed and approved by IUPAC through the Working Groups. The Trust aims to further expand the use the InChI standard with extended chemical and computational capabilities. The Trust also promotes the use of the InChI algorithm.

A broad community of scientists and developers continues to extend the InChI Standard. Much of this effort is contributed by our sponsors and supporters. Contact any of them or reach out directly to us at the InChI Trust for more information or with any questions.

What is InChI and InChI KEY?

InChIis a structure-based identifier, strictly unique, and non-proprietary, open source and freely accessible.

InChIKeyis a hashed version of InChI which allows for a compact representation and for searching in standard search engines like Google.

For more about the InChI standard CLICK HERE. See also our Wikipedia article.

Latest InChI News (View All InChI News)

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

August 25, 2022: InChI in the Wild: Celebrating Over 20 years of InChI Development in Memory of InChI Developer Igor Pletnev

This symposium honoring the many contributions of Igor Pletnev to the InChI project was held as part of the ACS Chicago 2022 meeting on Sunday August 21. Also covered were many research and development efforts to extend the InChI standard into additional areas of chemistry. The slide decks for these presentations are now available here.

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YXk6Z3JpZDtncmlkLXJvdy1nYXA6MjVweDtncmlkLWNvbHVtbi1nYXA6MjVweH0udGItZ3JpZC1pdGVte2JhY2tncm91bmQ6I2QzOGEwMztwYWRkaW5nOjMwcHh9LnRiLWdyaWQtY29sdW1ue2ZsZXgtd3JhcDp3cmFwfS50Yi1ncmlkLWNvbHVtbj4qe3dpZHRoOjEwMCV9LnRiLWdyaWQtY29sdW1uLnRiLWdyaWQtYWxpZ24tdG9we3dpZHRoOjEwMCU7ZGlzcGxheTpmbGV4O2FsaWduLWNvbnRlbnQ6ZmxleC1zdGFydH0udGItZ3JpZC1jb2x1bW4udGItZ3JpZC1hbGlnbi1jZW50ZXJ7d2lkdGg6MTAwJTtkaXNwbGF5OmZsZXg7YWxpZ24tY29udGVudDpjZW50ZXJ9LnRiLWdyaWQtY29sdW1uLnRiLWdyaWQtYWxpZ24tYm90dG9te3dpZHRoOjEwMCU7ZGlzcGxheTpmbGV4O2FsaWduLWNvbnRlbnQ6ZmxleC1lbmR9LnRiLWNvbnRhaW5lciAudGItY29udGFpbmVyLWlubmVye3dpZHRoOjEwMCU7bWFyZ2luOjAgYXV0b30gfSA=

July 1, 2022: Research Assistant/Associate - Software Development Position Open

Professor Dr. Sonja Herres-Pawlis, Institute of Inorganic Chemistry at RWTH Aachen University, has announced an open Reseach Assisstant position. The work will include further development of the IUPAC International Chemical Identifier (InChI), documentation of the programming developments and testing of extensions. The research group investigates topics in bioinorganic chemistry, sustainable polymerization catalysis, coordination chemistry and catalytic applications.

More details on the position or to apply, Click HERE.

June 16, 2022: The InChI Trust Session at the Fall 2022 ACS Meeting in Chicago

The InChI Trust has set up an all day session at the August 2022 ACS Meeting in Chicago. The session will cover the InChI standard as well as many extensions to the standard that are under development. The details of the session can be found on this webpage.

Where are InChI and InChI Key Used?

InChI is used by most of the large chemical databases and software applications handling many millions of chemical structures.

InChIenables the linking and interlinking of chemistry and chemical structures on the web and computer platforms. By enhancing the discoverability of chemical structures, InChI advances the ‘FAIR Guiding Principles for scientific data management and stewardship’. FAIR was published in 2016 to provide guidelines to improve the Findability, Accessibility, Interoperability, and Reuse of digital assets. InChI provides ‘Findability’ for chemical structures and extends Interoperability between platforms, both of which foster Accessibility and Reuse!

InChIKEY Implemented in Google

Google has implemented the ability to use an InChIKEY for queries. An InChIKEY can simple be embedded in a Google query and it will be used by Google to query for information on that specific chemical.

Google has implemented the ability to use an InChIKLEY for queries. An InChIKEY can simple be embedded in a Google query and it will be used by Google to query all the information related to that chemical structure. This includes most patents and a broad set of additional chemical databases.

related to that chemical structure. This includes most patents and a broad set of additional chemical databases.

InChI_Trust Twitter Feed

InChI_Trust Follow 283 486

The InChI Trust expands and develops the InChI Open Source chemical structure representation algorithm: https://t.co/YKJyVhvVpx

; InChI_Trust @InChI_Trust · September 20, 2022 1572251888975855617

looking forward to this

IUPAC @IUPAC

Mark you calendar! WorldFAIR Chemistry Webinar on What is a Chemical? Great speakers will discuss the handling chemicals from across disciplines! More information may be found here:
https://iupac.org/event/handling-chemical-data-across-disciplines/
Sign up soon..the 22nd of September is approaching.

Reply on Twitter 1572251888975855617 Retweet on Twitter 1572251888975855617 1 Like on Twitter 1572251888975855617 1 Twitter 1572251888975855617 ; InChI_Trust @InChI_Trust · August 26, 2022 1563204635040845824

Excellent presentations at this session. Check out using InChI’s to search for patents or in PubChem. Or see potential extensions for polymers, nano molecules, Markush, and more!

InChI_Trust @InChI_Trust

The InChI community held a session at the ACS Fall Meeting 2022 in Chicago on Sunday entitled "InChI in the Wild" in memory of Igor Pletnev, long-time InChI developer. The slide decks from the excellent presentations are available on our website at https://www.inchi-trust.org/inchi-session-at-acs-chicago-on-21-august-2022-2/.

Reply on Twitter 1563204635040845824 Retweet on Twitter 1563204635040845824 2 Like on Twitter 1563204635040845824 2 Twitter 1563204635040845824 ; InChI_Trust @InChI_Trust · August 26, 2022 1563180496737411078

The InChI community held a session at the ACS Fall Meeting 2022 in Chicago on Sunday entitled "InChI in the Wild" in memory of Igor Pletnev, long-time InChI developer. The slide decks from the excellent presentations are available on our website at .

Slide Decks from the InChI Session at ACS Chicago on 21 August 2022 - InChI Trust

Slide Decks from the InChI Session at ACS Chicago on 21 August 2022 InChI In the Wild Celebrating 20 years of ...

www.inchi-trust.org

Reply on Twitter 1563180496737411078 Retweet on Twitter 1563180496737411078 4 Like on Twitter 1563180496737411078 4 Twitter 1563180496737411078 ; InChI_Trust @InChI_Trust · August 25, 2022 1562858368175587328

Carmen - congratulations on a well deserved Meritorious Service Award! and thanks for hosting at our InChI Session on Sunday #inchi #inchi_trust

Carmen Nitsche @cnitsche

Looking forward to chairing a session of the #CINF “InChI in the Wild” symposium and speaking at the #Skolnik symposium honoring @WendyAnneWarr and super honored to be receiving the Val Metanomski Meritorious Service Award! See y’all soon! #acsfall2022

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InChI: Chicago ACS 21 Aug 2022

InChI In the Wild: Celebrating Over 20 years of InChI Development in Memory of InChI Developer Igor Pletnev

InChI ACS Chicago – Slide Decks

InChI Videos

About us: WHO ARE WE ?

The diverse group of scientists and developers that contribute to the InChI projects come from industry, academia and government. They participate in one or more of the following groups:

BoardSupportersEveryoneInChI TeamWorking Group LeadersWorking GroupsMembersIUPAC SubCommittee

Upcoming Events of Interest. (See Full List)

October 18, 2022 – October 19, 2022

BioIT World Europe, Berlin

In Person

Join Distinguished Members of the Bio-IT Community in Berlin, Germany this October to Explore the Intersection of IT and Life Sciences . There will be 5 In-Depth Bio-IT Focused Conference Tracks: R&D in Pharma; AI for Pharma; Storage Infrastructure & Cloud Computing; Data Management; Bioinformatics. Bio-IT World has united a community of leading life sciences, pharmaceutical, clinical, healthcare, informatics, and technology experts in the fields of biomedical research, drug discovery & development, and healthcare from around the world. Join your colleagues for updates from inspiring keynotes, more than 60 presentations across five tracks, and 2 days of interactive discussion and networking.

https://www.bio-itworldeurope.com

No InChI Participation

January 9, 2023 – January 11, 2023

AnalytiX-2023: The 9th Annual Conference of AnalytiX-2023, Sapporo, Japan

In Person

AnalytiX, since 2012, has been attracting more than 3,000 participants from over 50 countries and regions. AnalytiX-2023 will provide participants scientific exchanges and frontier information in the research fields of Analytical Chemistry. World-class business & academic speakers will discuss the challenges and opportunities in the parallel sessions.

https://www.bitcongress.com/Analytix2023/

January 9, 2023 – January 11, 2023

Annual World Congress of Food and Nutrition , Sapporo, JAPAN

In Person

The scientific program includes plenary/keynote lectures, session talks and posters focused on: Food Economy, Policy and Laws, Basic Research of Food Science, Advanced Food Technologies, Food Detection, Quality and Safety Control, Special Food Research, Nutraceuticals and Functional Foods, Diet, Advances in Nutrition Research, Human Nutrition through Life Course, Nutrition and Disease Management.

Recent Publications and Presentations(See Full List)

Overview Papers – most recent (See Full List)

InChIs and Registry Numbers
Leigh, Jeffrey
J Cheminform 13 40 (2021).
DOI: https://doi.org/10.1515/ci.2012.34.6.23
The Status of the IUPAC InChI Chemical Structure Standard
Boucher, R.; Heller, S.; McNaught, A.
Chem Int 39 (3) 47–47 (2017).
DOI: https://doi.org/10.1515/ci-2017-0316
InChI, the IUPAC International Chemical Identifier.
Heller, Stephen R.; McNaught, Alan; Pletnev, Igor; Stein, Stephen; Tchekhovskoi, Dmitrii
J Cheminform 7 23 (2015).
DOI: https://www.doi.org/10.1186/s13321-015-0068-4
Many InChIs and Quite Some Feat
Warr, Wendy A.
J Comput Aid Mol Des 29 (8), 681–694 (2015).
DOI: https://doi.org/10.1007/s10822-015-9854-3
PreviousNext

InChI Development Papers – most recent(See Full List)

SELFIES and the future of molecular string representations
Mario Krenn , Qianxiang Ai , Senja Barthel , Nessa Carson , Angelo Frei , Nathan C. Frey , Pascal Friederich , Theophile Gaudin , Alberto Alexander Gayle , Kevin Maik Jablonka , Rafael F. Lameiro , Dominik Lemm , Alston Lo Seyed Mohamad Moosavi , Jos ́e Manuel Napoles-Duarte , AkshatKumar Nigam, Robert Pollice , Kohulan Rajan , Ulrich Schatzschneider , Philippe Schwaller Marta Skreta , Berend Smit , Felix Strieth-Kalthoff , Chong Sun , Gary Tom , Guido Falk von Rudorff , Andrew Wang , Andrew White Adamo Young , Rose Yu , and Alan Aspuru-Guzik
physics.chem-ph 31 Mar 2022.
DOI: https://arxiv.org/pdf/2204.00056.pdf
ABC-Net: a divide-and-conquer based deep learning architecture for SMILES recognition from molecular images
XC Zhang, JC Yi, GP Yang, CK Wu, TJ Hou, DS Cao
Briefings in Bioinformatics 23, (2022) 2, bbac033.
DOI: https://doi.org/10.1093/bib/bbac033
Reaction SPL-extension of a public document markup standard to chemical reactions
G Schadow, Y Borodina, V Delannée, WD Ihlenfeldt…
ChemRxiv. Cambridge: Cambridge Open Engage; 2022
DOI: https://chemrxiv.org/engage/chemrxiv/article-details/61e873330121b948b03266f2
Human-Readable SMILES: Translating Cheminformatics to Chemistry
Diego Garay-Ruiz, Carles Bo
ChemRxiv. Cambridge: Cambridge Open Engage; 2021;
DOI: https://chemrxiv.org/engage/chemrxiv/article-details/60c756634c891931eaad4833
PreviousNext

AI/ML Papers Citing InChI – most recent(See Full List)

The LOTUS initiative for open knowledge management in natural products research
Adriano Rutz, Maria Sorokina, Jakub Galgonek, Daniel Mietchen, Egon Willighagen, Arnaud Gaudry, James G Graham, Ralf Stephan, Roderic Page, Jiří Vondrášek, Christoph Steinbeck, Guido F Pauli, Jean-Luc Wolfender, Jonathan Bisson Is a corresponding author , Pierre-Marie Allard
research eLife 11:e70780 (2022).https://doi.org/10.7554/eLife.70780
DOI: https://doi.org/10.7554/eLife.70780
Bayesian multi-model-based 13C15N-metabolic flux analysis quantifies carbon-nitrogen metabolism in mycobacteria
Khushboo Borah, Martin Bey, Ye Xu, Jim Barber, Catia Costa, Jane Newcombe, Khushboo Borah, Martin Bey, Ye Xu, Jim Barber, Catia Costa, Jane Newcombe, Axel Theorell, Melanie J Bailey, Dany JV Beste, Johnjoe McFadden, Katharina Nöh
bioRxiv preprint 2022.
DOI: https://doi.org/10.1101/2022.03.08.483448
Reconstruction of lossless molecular representations
Umit V. Ucak, Islambek Ashyrmamatov, and Juyong Lee
chemRxiv preprint 2022.
DOI: https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62273eb250b6211bf1ed8132/original/reconstruction-of-lossless-molecular-representations.pdf
Machine Learning guided early drug discovery of small molecules
Nikhil Pillai, Aparajita Dasgupt, Sirimas Sudsakorn, Jennifer Fretlan, Panteleimon D.Mavroudis
Drug Discovery Today,2022.
DOI: https://doi.org/10.1016/j.drudis.2022.03.017
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Scientific Papers Citing InChI – most recent(See Full List)

Launching a materials informatics initiative for industrial applications in materials science, chemistry, and engineering
Jeffrey M. Ting  and Corinne E. Lipscomb
Pure and Applied Chemistry, vol. , no. , 2022.
DOI: https://doi.org/10.1515/pac-2022-0101
OntoPESScan: An Ontology for the Exploration of Potential Energy Surfaces
Angiras Menon, Laura Pascazio, Daniel Nurkowski, Feroz Farazi, Sebastian Mosbach, Jethro Akroyd, Markus Kraft
Cambridge Centre for Comp Chem Eng preprint, 2022.
DOI: https://como.ceb.cam.ac.uk/media/preprints/c4e_am2145_preprint_294.pdf
Molecular Sonification for Molecule to Music Information Transfer.
Babak Mahjour, Jordan Bench, Rui Zhang, Jared Frazier, Tim Cernak
preprint, 2022.
DOI: https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6236172dd75627dbfb1e0c92/original/molecular-sonification-for-molecule-to-music-information-transfer.pdf
TUCAN: A molecular identier and descriptor applicable to the whole periodic table from hydrogen to oganesson
JC Brammer, G Blanke, C Kellner, A Hoffmann, Sonja Herres-Pawlis, Ulrich Schatzschneider
preprint, 2022.
DOI: https://doi.org/10.21203/rs.3.rs-1466562/v1
PreviousNext

Drug Discovery Papers Citing InChI – most recent (See Full List)

Data Centric Molecular Analysis and Evaluation of Hepatocellular Carcinoma Therapeutics Using Machine Intelligence-Based Tools
Rengul Cetin-Atalay; Deniz Cansen Kahraman; Esra Nalbat; Ahmet Sureyya Rifaioglu; Ahmet Atakan; Ataberk Donmez; Heval Atas; M. Volkan Atalay; Aybar C. Acar; Tunca Doğan
J Gastrointestinal Cancer (2021)
DOI:
Using deep neural networks to explore chemical space
Martin Vogt
Expert Opinion on Drug Disc (2021).
DOI: https://doi.org/10.1080/17460441.2022.2019704
A computer-aided drug design approach to discover tumour suppressor p53 protein activators for colorectal cancer therapy
Rui P.S. Patrício, Paula A. Videirab, Florbela Pereira
Bioorganic & Medicinal Chemistry 53, 116530 (2022).
DOI: https://doi.org/10.1016/j.bmc.2021.116530
De Novo Molecular Design with Chemical Language Models
Grisoni, F., Schneider, G.
Artificial Intelligence in Drug Design (2022).
DOI:
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