Aug 2018: We deployed ALATIS application programming interface (API) here
May 2018: More than 91M PubChem entries have been processed and are available via the search engine.
April 2018: ALATIS naming system adopted by NMReData:
Outputs for PubChem CID 91929631: Compound name: CHEMBL2159393
(show/hide additional names)
ALATIS formula: C15H16N4O3S
PubChem formula: C15H17N4O3S+
PubChem weight: 333.386
PubChem mass: 333.102
View original at PubChem
The InChI-1 program has generated the following warning. Check the structure file for possible problems:
Warning (Proton(s) added/removed) structure #1.
Standard InChI (download):
Output in pdb format
(download) Output in xyz format
Download outputs as ZIP file
Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "
Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773
Hesam Dashti , Jonathan R. Wedell , William M. Westler , John L. Markley, Hamid R. Eghbalnia,
“Automated evaluation of consistency within the PubChem Compound database”, Scientific Data volume 6, Article number: 190023 (2019), doi:10.1038/sdata.2019.23, https://www.nature.com/articles/sdata201923
ALATIS is available to the public as a web-service via our
and also through the NMRBox virtual machine. The custom source code, developed using the academic license of MATLAB® in the
Linux environment (MATLAB® 2016a for CentOS 6.5). This work is copyrighted under the terms of GPL. The web-service and the source codes are provided on an “as is” basis without
warranty of any kind, either expressed or implied. Any usage of the web-server, or modification and application of the source codes are free for academic use when ALATIS publication
The input/output file formats to ALATIS are Mol V2000 and its corresponding SDF. Other acceptable input/output file formats of this website are provided by utilizing
the Open Babel
(The Open Source Chemistry Toolbox) software package, please comply with the Open Babel license agreements.