From: Chemoinformatics-based enumeration of chemical libraries: a tutorial
Functional groups | SMARTS |
---|---|
Alkene | [H]\[#6]([H]) = [#6]/[#6] |
Alkyne | [H]C#C[#6] |
Carboxylic Acid | C(= O)[O;H,-] |
Sulfonyl chloride | [$(S-!@[#6])](= O)(= O)(Cl) |
Amine primary | [N;H2;D1;$(N-!@[#6]);!$(N–C = [O,N,S])] |
Amine secondary | [N;H1;D2;$(N(-[#6])-[#6]);!$(N-[!#6;!#1]);!$(N–C = [O,N,S])] |
Alcohol aromatic | [O;H1;$(O-!@c)] |
Alcohol aliphatic | [O;H1;$(O-!@[C;!$(C = !@[O,N,S])])] |
Aldehyde | [CH;D2;!$(C-[!#6;!#1])] = O |
Halogen | [$([F,Cl,Br,I]-!@[#6]);!$([F,Cl,Br,I]-!@C-!@[F,Cl,Br,I]);!$([F,Cl,Br,I]-[C,S](= [D1;O,S,N]))] |
Azide | [N;H0;$(N-[#6]);D2] = [N;D2] = [N;D1] |