Table 1.
Summary of the ZINC12 Subsets of Different Electrophiles.
| Electrophile | Reaction type | SMARTS expression | Number of compounds |
|---|---|---|---|
| Thiol | Disulfide Bond Formation | [#6][#16X2H] | 10196 |
| Epoxide | Ring opening | C1OC1 | 9975 |
| Aldehydea | Addition to aldehyde | [CX3H1](=O)[#6] | 48841 |
| Ketoneb | Addition to ketone | [#6][CX3](=O)[#6] | 595283 |
| Nitrile | Addition to nitrile | [NX1]#[CX2] | 745350 |
| α, β-unsaturated carbonyl | Michael addition | [CX3](=O)[CX3]=[CX3] | 986697 |
a
Compounds with both the functional group aldehyde and the functional group α,β-unsaturated carbonyl are excluded for the ZINC12 aldehyde subset.
b
Compounds with both the functional group ketone and the functional group α,β-unsaturated carbonyl are excluded for the ZINC12 ketone subset.