Rules for creating Spark reagent databases

Spark supports the processing of reagents into searchable databases. To take advantage of this feature you will need a Spark Database Generator License. The currently available processing rules are listed below.

Additional rules can be created and easily deployed to meet your needs. Contact Cresset support if a suitable rule is not listed or to discuss reagent creation rules.

Transformation	Title	Description
	Acids, delete the -COOH	Acids/acid chlorides where we keep only the group attached to the acid carbonyl. e.g. R-COOH -> R-*
	Acids, keep the CO	Acids/acid chlorides, where we attach through the carbonyl group (eg acylations) e.g. R-COOH -> R-C(=O)-*
	Alcohols, keep the O	Alcohols and phenols where the attachment is through the oxygen e.g. R-OH -> R-O-*
	Aldehydes/ketones, delete the O and reduce C	Aldehydes/ketones where we attach through reductive amination e.g. R1-C(=O)-R2 -> R1-CH(R2)-*
	Aliphatic alcohols, delete the O	Aliphatic alcohols used as alkylating agents where the O is deleted on addition e.g. R-OH -> R-*
	Aliphatic halide	Primary/secondary/tertiary aliphatic halides (Cl,Br,I) e.g. R(1-3)C-Cl -> R(1-3)C-*
	Aliphatic thiols, delete S	Thiols used as alkylating agents where the S is deleted on addition e.g. R-SH -> R-*
	Alkynes, delete the -C#C	Alkynes, keep only the attached group e.g. R-C#C -> R-*
	Aromatic alcohols, keep the O	Aromatic alcohols (phenols) where the attachment is through the oxygen e.g. Ar-OH -> Ar-O-*
	Aromatic amines, keep the N	Primary and secondary aromatic amines (anilines) where the N is the attachment point such as in reductive aminations e.g. Ar-NH-R -> Ar-N(-R)-*
	Aromatic boronic acids, delete -B(OH)2	Aromatic boronic acids for Suzuki couplings etc: lose the boronic acid and attach the remainder e.g. Ph-B(OH)2 -> Ph-*
	Aromatic halide	Aromatic halides (Cl,Br,I) e.g. Ph-Cl -> Ph-*
	Cyano groups, delete -CN	Cyano reagents, keeping only the attached group e.g. R-CN -> R-*
	Isocyanates, keep -NCO	Isocyanates, keeping all atoms and forming an amide e.g. R-N=C=O -> R-N-C(=O)-*
	Olefins, delete the -C=C	Terminal olefins, keep only the attached group e.g. R-C=C -> R-*
	Primary aliphatic amines, delete the N	Primary aliphatic amines as an alkylating agent where the N is deleted on addition e.g. R-NH2 -> R-*
	Primary aliphatic amines, keep the N	Primary aliphatic amines where the N is the attachment point such as in reductive aminations e.g. R-NH2 -> R-NH-*
	Primary aliphatic halide	Primary aliphatic halides (Cl,Br,I) e.g. R-CH2-Cl -> R-CH2-*
	Primary aromatic amines, delete N	Primary aromatic amines (anilines) where the N is removed e.g. Ar-NH2 -> Ar-*
	Secondary aliphatic amines, keep the N	Secondary aliphatic amines where the N is the attachment point such as in nucleophilic substitution e.g. R1(R2)NH -> R1(R2)N-*
	Sulfonic acids, delete the -SO2X	Sulfonic acids/acid chlorides where we keep only the group attached to the sulfur e.g. R-SO3H -> R-*
	Sulfonic acids, keep the -SO2	Sulfonic acids/acid chlorides where we keep the -SO2 group e.g. R-SO3H -> R-SO2-*
	Thiols, keep the S	Thiols where the attachment is through the sulfur e.g. R-SH -> R-S-*