Table 2 from Chemical Substructure Search in SQL

These are queries reported in Table 2 of: Adel Golovin and Kim Henrick,<br> Chemical Substructure Search in SQL,<br> Journal of Chemical Information and Modeling 2009 49 (1), 22-27<br> https://doi.org/10.1021/ci8003013 Data provenance<br> =============== The queries are in Table 2, located on p. 25. I extracted an image of that table and placed it in 10.1021_ci8003013_Table_2.pdf . The spreadsheet is in ods format, created by LibreOffice. I used a combination of copy&amp;paste and manual editing/entry to create the sheet "Original" with 15 entries. The copy&amp;paste from the PDF used incorrect characters, primarily regarding the double-bond '='. I fixed those, and manually verified that the fix matched the visual appearance of the original table. Note that one of the steroid entries is invalid, likely when a "cc" was interpreted as cm³: CC12CCCC1C3CCc4 cm³(O)ccc4C3CC2 steroid The sheet "Processed" contains the SMILES and description from sheet "Original" column A, manually split into the columns "SMILES" and "description". This table has 14 entries. I have taken the lead from Agrafiotis et al. in "Efficient Substructure Searching of Large Chemical Libraries" and ignored that steroid line, rather than guess the original intent. History<br> ======= 30 May 2014<br> ----------- Added the transcribed entry to the SQC. Andrew Dalke 26 September 2022<br> ----------------- Updated for distribution on Zenodo. Andrew Dalke