Current 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 (available from Cresset. The currently available processing rules are listed below. If a suitable rule is not currently available then contact Cresset support.

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-*
acidCO Acids, keep the CO Acids/acid chlorides, where we attach through the carbonyl group (eg acylations) e.g. R-COOH -> R-C(=O)-*
alcoholO Alcohols, keep the O Alcohols and phenols where the attachment is through the oxygen e.g. R-OH -> R-O-*
alcohol 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-*

 

Additional rules can be created and easily deployed to meet your needs. Please contact us if you would like to further discuss reagent creation rules.