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Agro-like Library

Library of compounds intended for use in agro/crop science

15 085 compounds

Design description

For the selection of compounds the following criteria were taken into account.

Structural parameters

We have identified several motifs/fragments/moieties which are abundant in agrochemicals. We used each of the following criteria for compound selection:

  • contains 4 or more atoms of halogen (mostly Cl and F);
  • has S-containing aliphatic/aromatic ring;
  • contains polar, heteroatom-rich functional groups (e.g. diacyl hydrazines, N-acyl urea etc);
  • contains oxazole/oxazoline rings;
  • contains cyclopropanes;
  • has O-containing aliphatic rings.

Structural exclusions

  • No alcohols, primary amines and secondary amines occur less frequently in agrochemicals;
  • No reactive/toxicophore groups (internal medchem filters). At the same time some compounds bearing active halogen (e.g. 2-chloropyridne) were left in the library;
  • “Trivial” scaffolds and chemotypes.

Structural inclusions

  • Acidic groups (e.g. carboxylic acids, acylsulfonamides etc.);
  • Fsp3-rich molecules;
  • Unusual/unique chemotypes/scaffolds/combination of cycles.

Diversity

The internal diversity filter was used to select the most diverse compounds (Coefficient of diversity: 0.86409).

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