Table 11.
Attribute Class | Description | |
---|---|---|
O-058 | Atom-centered fragments | =O |
nDB | Constitutional descriptors | number of double bonds |
F06[C-Cl] | 2D frequency fingerprints | frequency of C-Cl at topological distance 6 |
nCconj | Functional group counts | number of non-aromatic conjugated C(sp2) |
C-026 | Atom-centered fragments | R–CX..R |
R represents any group linked through carbon; X represents any electronegative atom (O, N, S, P, Se, halogens); Al and Ar represent aliphatic and aromatic groups, respectively; = represents a double bond; – represents an aromatic bond as in benzene or delocalized bonds such as the N-O bond in a nitro group; .. represents aromatic single bonds as in the C-N bond in pyrrole.