Methods and data interpretation
Identity and structure
This release contains 39,049 named catalogue records with readable SMILES, representing 25,771 distinct canonical isomeric SMILES. Catalogue names are preserved; records are not merged solely on CAS or structure. Source data and the identity audit are retained in the delivery data.
RDKit 2026.09.1 calculates a canonical isomeric SMILES, InChI, InChIKey and 2D coordinates. Isotopes, specified stereochemistry and disconnected salt components are retained. Invalid CAS formats or checksums are left unavailable in the public CAS field. No new systematic chemical name is inferred from the structure.
Calculated properties
Calculations use the full represented structure without neutralization, desalting or selection of a preferred tautomer. Molecular weight is an isotope-aware average mass; monoisotopic exact mass is reported separately. TPSA uses the RDKit default model. Rotatable bonds use the strict definition. Ring counts follow RDKit ring perception and overlapping classes must not be summed.
Crippen LogP and molar refractivity and Labute surface area are calculated estimates. They are not experimental measurements. These descriptors do not establish mutagenicity, carcinogenicity, PDE, HBEL, ADE or acceptable intake.
Radar and charts
The six radar axes show the midpoint percentile rank of molecular weight, calculated LogP, TPSA, H-bond acceptors, H-bond donors and rotatable bonds, relative to the 25,771 distinct represented structures in this release. Percentile = 100 × (number of lower values + half the number of tied values) / N. The scale is descriptive, not a desirability or toxicity score. Each page also supplies the original values.
The count charts show discrete structural features and element composition including hydrogen. Isotopes are combined under each chemical element in the composition chart. Counts describe the complete SMILES, including counterions.
Services
Service terms and destinations come from the supplied Altox hyperlink spreadsheet. Contextual anchors identify the substance of interest.