Supporting Information for "A Fragment Library of Natural Products and its Comparative Chemoinformatic Characterization"

COCONUT_Compounds.sdf, ChEMBL_Compounds.csv and REAL_Compounds.csv contain the curated structures of drug-like subsets from those major compound data sets. All files contain the following information for each compound: identification number (ID), simplified molecular input line entry system (Smiles), Average Molecular Weight (AMW), partition coefficient octanol/water (SlogP), number of hydrogen bond donors (HBD), number of hydrogen bond acceptors (HBA), number of rotatable bonds (RB), topological polar surface area (TPSA), fraction of sp3 carbons(FractionCSP3), fraction of chiral carbons (FractionCC), number of generated fragments (NFragments) and a list of the fragments obtained inf any (LFragments).<br>COCONUT_Fragments.sdf, ChEMBL_Fragments.csv and REAL_Fragments.csv contain the structures generated from the respective compound data sets. All files include the following information for each fragment: identification number (ID), source collection (Data Set), simplified molecular input line entry system (Fragment), uniqueness (Unique), number of compounds containing that fragment in the data set (Counts) and fraction of them (Proportion), fraction of sp3 carbons (FractionCSP3) and fraction of chiral carbons (FractionCC).FRAG8718983,COCONUT,*O,False,19145,0.1006894955795497,0.0,0.0<br>