Key Functional GroupsAcetalAlicyclic
ketoneAcetamideAlkadieneN-AcetoxyN-Acetyl aryl
amineiso-AlkaneAcetyleneAlkeneN-AcetylimineAlkene
carboxamideAcetylthioAlkene carboxylateAdenineAlkene carboxylic
acidAlanineAlkenyl aldehydetert-AlcoholAlkenyl ketoneAlkyl
alcoholiso-Alkyl aryl aminesec-Alkyl alcoholsec-Alkyl aryl
aminetert-Alkyl alcoholAlkyl aryl etherAlkyl aldehydeAlkyl aryl
sulfoxideAlkyl amideAlkyl aryl thioetherAlkyl amineAlkyl azoxyAlkyl
tert-amineAlkyl carbamatesec-Alkyl amineAlkyl carbonatetert-Alkyl
amineAlkyl carboxamideAlkylaminoiso-Alkyl
carboxamideiso-Alkylamino/iso-alkylamineAlkyl carboxylateAlkyl aryl
amide tert-Alkyl carboxylateAlkyl carboxylic acidiso-Alkyl
carboxylic acidAlkylcyclohexaneAlkyl cyclopentaneAlkyl
esteriso-Alkyl esterAlkyl etherAlkyl hydrazideAlkyl
hydrazineN-AlkylimidazoleAlkyl imideN-Alkyl
imideN-AlkylimineN-AlkylindoleN-AlkylmorpholineAlkyl nitrateAlkyl
nitrileAlkyl N-oxideAlkyl peroxideAlkylphenyliso-Alkyl phenylAlkyl
phosphateAlkyl phosphineN-Alkylpiper azineN-AlkylpiperidineS-Alkyl
thiocarbamateN-Alky lpurineAlkyl thiocarboxylateAlkylpyridineAlkyl
thioesterAlkylpyridoneAlkyl thioetherN-AlkylpyridoneAlkyl
thiolAlkylpyrimidineAlkylureaAlkyneAlkyl quaternary
ammoniumAllylAlkyl sulfamateAllyl amineAlkyl sulfateAllylic
alcoholAlkyl sulfonateAllylic methylAlkyl sulfonic acidAmidineAlkyl
sulfoxideAmidoximeAmino
acidAnthraceneAminoglycosideAnthraquinoneAminoimidazoleAryl
acetamideAminoimidazolineAryl acetic acidAmino purineAryl
aldehydeAminopyridineArylalkeneAminoquinolineArylalkylAminothiazoleAryl
tert-alkylAmino thiopheneAryl amideAmino triazineAryl amineAryl
amino acidAndrostadienoneAryl carbamateAndrosten-3-oneAryl
carboxamideAryl carboxylateAryl ketoneAryl carboxylic
acidArylmethylAryl dihydrodiolAryl methyl ketoneAryl disulfideAryl
nitrileAryl esterN-ArylnitrosamineAryl
etherArylnitrosoArylethyleneAryl N-oxideAryl hydrazineAryloxacetic
acidArylhydroxylamineAryloxypropionic acidArylhydroxymethylAryl
phosphateN-ArylimideArylpiperidineN-ArylimineAryl propionic
acidAryl isocyanateAryl sulfonic acidAryl thiocarboxymideAryl
thiocarboxylateAryl thioetherAryl thiolAryl
triazeneAzetidineAzideAziridineAzobenzeneAzoxYBarbiturateBenzamideBenzanthraceneBenzazepineBenzhydrolBenzhydrylBenzhydryl
carboxylateBenzimidazoleBenzimidazolineBenzodiazepineBenzodioxaneBenzodioxinBenzofuranBenzofurazanBenzoindolineBenzoisoselenazoloneBenzotriazineBenzotriazoleBenzoiso
thiazoleBenzoisoxazole1,2-BenzoxazoleBenzonitrileBenzo[c]phenanthreneBenzoxazolineBenzopyranBenzylBenzyl
alcoholBenzopyranoneBenzylamine
Benzo[a]pyreneBenzyl bromideBenzoquinoneBenzyl
esterBenzothiadiazoleBenzyl etherBenzothiazineBenzyl
nitrileBenzothiazoleN-BenzylpiperidineBenzyl
thioetherBiphenylBromoacetylBromoalkaneBromoalkylBromophenylBromopyridineiso-Butyltert-ButylN-tert
-ButylCarbamateCarbazoleChiral
carbonChloroacetamideChloroacetylChloroalkaneChloroalkeneChloroalkyneChloroalkylChlorobenzoylChlorobenzylChlorobiphenylChlorocyclopropaneN-ChloroethylCephalosporinChlorophenylChloropyridazinoneCycloalkeneChloropyridineCycloalkylamineCycloalkyl
amineChlorotriazineCycloalkyl
esterChlorouracilCyclohexadienoneCholanic acidCyclohexane/cyclo
hexylCyclo hexanolCholestenoneCyclohexanoneChryseneCyclo
hexeneCoumarinCyclo
hexenolCyanamideCyclohexenoneN-CyanoguanidineCyclohexyl
amideCycloalkane/cycloalkylCyclopenteneCyclopentenone Dialkyl aryl
amineCyclopropaneDialkyl
etherCyclopropylalkylDialkylisoxazoleCyclopropyl carboxylateDialkyl
sulfonamideN-CyclopropylmethylDialkyl sulfoneCysteineDialkyl
sulfoxideDialkyl thioetherCytidineDiaryl amineCytosine Diaryl
etherDiaryl sulfoxideDialkyl amideDiaryl thioetherDialkyl
amineDialkylamino DiazepineDiazohydroxideDibenzazepine
DihydrofuranDibenzocycloheptaneDihydropyranDibenzocyclohepteneDihydropyridazinoneDibenzofuranDihydropyridineDibenzothiazine
DihydroquinolineDibenzothiepine DihydrothiazineDibenzoxepine
DimethylamideDichloroalkeneDimethylaminoDifluoromethylDimethylaminoalkylDigitoxigeninDimethylcarbamateDihydroarene
DimethylcyclopropylDihydrobenzofuran DimethylsulfonamideDihydrodiol
DioxolaneDiphenyl
etherDisulfideDithiocarbamateDithiolaneEpoxideEster
glucuronideEthynylFatty acid (saturated)Fatty acid
(unsaturated)FluorantheneFluoreneFluoroacetylFluoroalkeneFluoroalkylFluorocytosineFluorohexoseFluromethoxyphenylFluor
ophenylFluorouracilFormamideN-FormylFuranFurfuralFuroyl
carboxylateGermanorganicGlutamic
acidHydroperoxideGlutathioneHydroquinoneGlycolamideHydroxamic
acidGlycosideN-HydroxyGuanidineN-Hydroxy aryl
amideHaloalkyneHydroxycoumarinHexahydroazepineHydroxy
isoxazoleHexahydronaphthalene
HydroxylamineHexoseHydroxypiperidineHydantoinN-Hydroxy
sulfateHydrazideN-HydroxyureaHydrazineImidazoleHydrazoneImidazolidinoneImidazolineKetalImidazopyridineLactamLactoneIminecarboxylateIndane
LeucineIndene LysineIndole Macrocyclic lactoneIndoloneMercapturic
acidIodoalkylMethanesulfonamideIodophenylMethanesulfonateIsoprenoido-MethoxyphenolIsoquinolineMethoxyphenylIsothiocyanateMethoxypyridineN-MethylalkylamineIsoxazoleMethylcyclohexenoneMethylamideN-methylamidineN-Methyl
diaryl amineMethylaminoN-MethyldiazepineN-Methyl aryl
amineN-MethylperhydrodiazepineN-MethylaziridineMethyl esterN-
MethylazepineMethyl
etherN-MethylbenzylamineN-MethylhexahydroazepineMethyl
carbamateN-MethylimidazoleN-Methyl carbamateN-MethylimideMethyl
carboxylateN-MethylcycloalkylamineN-MethylcycloalkylarnineMethylindoleMethylcyclohexaneMethyl
ketoneMethylcyclohexeneN-MethylnitroamineN-MethylnitrosamineN-MethylpyridiniumMethyloxazoleN-MethylpyridoneMethylphenylMethylpyrimidineMethylphosphinoylMethylpyrimidinone0-MethylphosphorodithioateN-Methylpyrrole0-MethylphosphorothioateN-MethylpyrrolidineN-MethylpiperazineN-MethylpyrrolidoneN-MethylpiperidineMethylquinolineN-MethylpurineMethylquinoxalineMethylpyranMethylsulfinylMethylpyrazolinoneN-MethylsulfonamideMethylpyridazineMethyl
sulfonateMethylpyridineMethylsulfonylN-MethyltetrahydropyridineMethylthio
esterMethyl
thioetherN-methyltriazeneN-MethyltriazinoneMethyltriazoleMethyluracilMonoclonal
antibodyMorphinanMorpholineNaphthaleneNaphthaquinoneNitramineNitrileNitroalkylNitrofuranNitroimidazoleNitrophenylNitroquinolineNitrosamineNitrosoureaNucleosideOctylOestradiolOestren-3-oneOrganoarsenicOrganometallic
complex,
platinumOrganoseleniumOrthoesterOxadiazoleOxadiazoloneOxathiolaneOxazoleOxazolidinoneOximeOximinoOzonidePentylPeptidePhenolPhenol
sulfatePhenothiazinePhenoxyacetatePhenoxybenzylPhenoxypropionatePhenylN-PhenylPhenylethylPhenylpyridinePhenylureaPhosphonatePhosphoramidePhosphoramidothioatePhosphorodithioatePhosphorothioatePhthalazinePhthalazinonePhthalimidePhthalidylPiperazinePiperazine
dionePiperidinePiperidinedionePlatinumPolycyclic aromatic
-Polycyclic aromatic amine -Polycyclic aromatic hydrocarbon
-PrednisolonePregnadienePregneneProchiral
carbonN-PropylPropynylProstanoidPteridinePurine
PyrimidinePyrazinePyrazinonePyrazolePyrazolin-5-onePyrazolopyridinePyrenePyridazinePyridazinonePyridinePyridiniumPyridonePyridopyrimidinePyrimidonePyrrolePyrrolidinePyrrolidine
amidePyrrolidinonePyrrolidonePyrrolizidineQuinazolinedioneQuinolineQuinolinoneQuinolizidineQuinoloneSydnoneQuinoneTerpeneQuinonedi-imineQuinoneimineQuinoxalineSteroidSterolSulfamic
acidSulfenamideSulfonamideSulfonic
acidN-SulfonoxySulfonylureaTetrafluoroethyl
etherTetrahydrobenzazepineTetrahydrocarbolineTetrahydrofuranTetrahydroindazoleTetrahydroisoquinolineTetrahydronaphthaleneTetrahydrophthalimideTetrahydropyranTetrahydropyridineTetrahydropyridiniumTetrahydropyridopyrirnidineTetrahydroquinolineTetrazinoneTetrazoleThiadiazineThiadiazinoneThiadiazoleThiazineThiazoleThiazolidineThiazolidinoneThiazolineThienylalkylThiiraneThioarnideThiobarbiturate2-ThiobenzothiazoleThiocarbamateThiocarbonylThioketalThiomorpholineThiopheneThiophosphoramideTriazineTriazoleTriazolopyridazineTriazolopyrimidineUracilTrichloromethylUreideTrichotheceneVinca
alkaloidTrifluoromethylphenylXanthineTrimethoxyphenyl