Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite/data/fragments/functionalGroups.smarts @ 3:ff6df146c0d5
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author | marcel |
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date | Sun, 26 Jun 2011 13:53:57 -0400 |
parents | bac3c274238f |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite/data/fragments/functionalGroups.smarts Sun Jun 26 13:53:57 2011 -0400 @@ -0,0 +1,133 @@ +C[*X1](C)([*X1])[*X1] terminal primary C(sp3) +[C,c]([C,c])([C,c])(*)* total secondary C(sp3) +[C,c]([C,c])([C,c])([C,c])* total tertiary C(sp3) +[C,c]([C,c])([C,c])([C,c])[C,c] total quaternary C(sp3) +[$([Cr,cr]([Cr,cr])([Cr,cr])(*)*),$([Cr,cr]([Cr,cr])([C,c])([*r])*)] ring secondary C(sp3) +[$([Cr,cr]([Cr,cr])([Cr,cr])([C,c])*),$([Cr,cr]([Cr,cr])([C,c])([C,c])[*r])] ring tertiary C(sp3) +[Cr,cr]([Cr,cr])([Cr,cr])([C,c])[C,c] ring quaternary C(sp3) +[cX3] aromatic C(sp2) +[Ch1,ch1]1[C,c][C,c][C,c][C,c][C,c]1 unsubstituted benzene C(sp2) +[Ch0,ch0]1[C,c][C,c][C,c][C,c][C,c]1 substituted benzene C(sp2) +O=CC1=CCCC=C1 non-aromatic conjugated C(sp2) +[C,c]=[C,c](*)(*) terminal primary C(sp2) +C=C(C)(*) aliphatic secondary C(sp2) +C=C(C)(C) aliphatic tertiary C(sp2) +[C,c]=[C,c]=[C,c] allenes groups +[*X1][C,c]#C terminal C(sp) +**[C,c]#C non-terminal C(sp) +OC#N cyanates +O=C=N isocyanates +SC#N thiocyanates +N=C=S isothiocyanates +[OH,Oh]C=O carboxylic acids +[*;!H]OC=O esters +[NH2,Nh2]C=O primary amides +[*;!H][NH,Nh]C=O secondary amides +[*;!H]N([*;!H])C=O tertiary amides +*N(*)C([O,S]*)=[O,S] (thio-)carbamates +[F,Cl,Br,I,At]C(*)=O acyl halogenides +[$([OH,Oh]C(*)=S),$([SH,Sh]C(*)=O)] thioacids +[SH,Sh]C(*)=S dithioacids +[$([*;!H]OC(*)=S),$([*;!H]SC(*)=O)] thioesters +[*;!H]SC(*)=S dithioesters +[CH,Ch](*)=O aldehydes +*C(*)=O ketones +[NX3]C([NX3])=[O,S] urea (-thio) derivatives +[OX2,SX2]C([OX2,SX2])=[O,S] carbonate (-thio) derivatives +[NX2]C([C,H])[NX3] amidine derivatives +[NX3]C(=[NX2])[NX3] guanidine derivatives +*C(*)=N[N,C,H] imines +*C(*)=NO* oximes +[NH2X3,Nh2X3] primary amines +[NH1X3,Nh1X3] secondary amines +[NH0X3;Nh0X3] tertiary amines +[C,H][NX3][NX3][C,H] N hydrazines +[C,H][NX2]=[NX2][C,H] N azo-derivatives +N#C* nitriles +[N+n] positive charged N +[NX4] quaternary N +*N(*)O* hydroxylamines +*N(*)N=O nitrosamine +*N=O nitroso groups +*N(O)=O nitro groups +[CX3](=[O,S])[NX3]([H,C])[CX3]=[O,S] imides +[C,H]C([C,H])=NN([C,H])[C,H] hydrazones +A[OX2h1,OX2H1] hydroxyl groups +a[OX2h1,OX2H1] aromatic hydroxyls +C[CH2,Ch2][OH,Oh] primary alcohols +C[CH,Ch](C)[OH,Oh] secondary alcohols +CC(C)(C)[OH,Oh] tertiary alcohols +*O* ethers +*O[F,Cl,Br,I,At] hypohalogenides +[CX3](=[O,S])O[CX3][O,S] anhydrides +[OH2,Oh2] water +C[SH,Sh] thiols +S=C(C)C thioketones +C[SX2]C sulfides +C[SX2][SX2]C disulfides +[$(CS(C)=O),$(C=S=O),$(S=S=O)] sulfoxides +[$(O=[SX4]=O),$(O=S(=[C,S])=O)] sulfones +[SX2][Oh1,OH1,Sh1,SH1] sulfenic acids +[SX3](=[O,S])[Oh1,OH1,Sh1,SH1] sulfinic acids +[SX4](=[O,S])(=[O,S])[Oh1,OH1,Sh1,SH1] sulfonic acids +[OX2,SX2][SX4](=[O,S])(=[O,S])[Oh1,OH1,Sh1,SH1] sulfuric acids +[SX3](=[O,S])[OX2,SX2] sulfites +[SX4](=[O,S])(=[O,S])[OX2,SX2] sulfonates +[OX2,SX2][SX4](=[O,S])(=[O,S])[OX2,SX2] sulfates +[$(C[SX4](=O)(=O)[NX3]),$(C[SX4](=S)(=O)[NX3]),$(C[SX3](=O)[NX3]),$(C[SX3](=S)[NX3]),$(CS[NX3])] sulfonamides/sulfinamides/sulfenamides +[O,S]P([O,S])[O,S] phosphites/thiophosphites +[O,S]P(=[O,S])([O,S])[O,S] phosphates/thiophosphates +[O,S]P([O,S])[O,S] phosphanes +[H,S,F,Cl,Br,I,At][PX4](=[S,O])([SX2,OX2])[SX2,OX2] phosphonates/thiophosphonates +[$([H,S,F,Cl,Br,I,At][PX4](=[S,O])([H,S,F,Cl,Br,I,At])[H,S,F,Cl,Br,I,At]),$([H,S,F,Cl,Br,I,At][PX5]([H,S,F,Cl,Br,I,At])([H,S,F,Cl,Br,I,At])([H,S,F,Cl,Br,I,At])[H,S,F,Cl,Br,I,At])] phosphoranes/thiophosphoranes +[F,Cl,Br,I,At][CX4h2,CX4H2,cx4h2,cx4H2][C,c] CH2RX +[F,Cl,Br,I,At][CX4h1,CX4H1,cX4h1,cX4H1]([C,c])[C,c] CHR2X +[F,Cl,Br,I,At][C,c]([C,c])([C,c])[C,c] CR3X +[C,c]=[CX3h1,cX3h1,CX3H1,cX3H1][F,Cl,Br,I,At] R=CHX +[C,c]=[C,c]([C,c])[F,Cl,Br,I,At] R=CRX +[F,Cl,Br,I,At]C#C R#CX +[F,Cl,Br,I,At][CX4h1,CX4H1,cX4h1,cX4H1]([C,c])[F,Cl,Br,I,At] CHRX2 +[F,Cl,Br,I,At][C,c]([C,c])([C,c])[F,Cl,Br,I,At] CR2X2 +[C,c]=[C,c]([F,Cl,Br,I,At])[F,Cl,Br,I,At] R=CX2 +[F,Cl,Br,I,At][C,c]([C,c])([F,Cl,Br,I,At])[F,Cl,Br,I,At] CRX3 +[F,Cl,Br,I,At][ar] halogene on aromatic ring +[CrX4,crX4][F,Cl,Br,I,At] X on ring C(sp3) +[CrX3,crX3][F,Cl,Br,I,At] X on ring C(sp2) +[C,c]=[C,c]([F,Cl,Br,I,At])[C,c]=[C,c] halogene on exo-conjugated C +[N,n]1@[C,c]@[C,c]1 Aziridines +[O,o]1@[C,c]@[C,c]1 Oxiranes +[S,s]1@[C,c]@[C,c]1 Thiranes +[N,n]1@[C,c]@[C,c]@[C,c]1 Azetidines +[O,o]1@[C,c]@[C,c]@[C,c]1 Oxetanes +[S,s]1@[C,c]@[C,c]@[C,c]1 Thioethanes +[N,n]12@[C,c]@[C,c]@[C,c]@[C,c]@[C,c]1(@[C,c]@C2(=O)) Beta-Lactams +[N,n]1@[C,c]@[C,c]@[C,c]1 Pyrrolidines +[O,o]1[C,c][C,c][C,c][C,c]1 Oxolanes +[S,s]1[C,c][C,c][C,c][C,c]1 tetrahydro-Thiophenes +[N,n]1@[C,c]@[C,c]@[C,c]@[C,c]1 Pyrroles +[N,n]1@[N,n]@[C,c]@[C,c]@[C,c]1 Pyrazoles +[N,n]1@[C,c]@[N,n]@[C,c]@[C,c]1 Imidazoles +[O,o]1[C,c]=[C,c][C,c]=[C,c]1 Furanes +[S,s]1[C,c]=[C,c][C,c]=[C,c]1 Thiophenes +[O,o]1@[C,c]@[N,n]@[C,c]@[C,c]1 Oxazoles +[O,o]1@[N,n]@[C,c]@[C,c]@[C,c]1 Isoxazoles +[S,s]1@[C,c]@[N,n]@[C,c]@[C,c]1 Thiazoles +[S,s]1@[N,n]@[C,c]@[C,c]@[C,c]1 Isothiazoles +[$([N,n]1@[N,n]@[C,c]@[N,n]@C1),$([N,n]1@[N,n]@[N,n]@[C,c]@[C,c]1)] Triazoles +[N,n]1@[C,c]@[C,c]@[C,c]@[C,c]@[C,c]1 Pyridines +[N,n]1@[C,c]@[C,c]@[C,c]@[C,c]@[N,n]1 Pyridazines +[N,n]1@[C,c]@[C,c]@[C,c]@[N,n]@[C,c]1 Pyrimidines +[N,n]1@[C,c]@[C,c]@[N,n]@[C,c]@[C,c]1 Pyrazines +[N,n]1@[C,c]@[N,n]@[C,c]@[N,n]@[C,c]1 135-Triazines +[N,n]1@[C,c]@[N,n]@[N,n]@[C,c]@[C,c]1 124-Triazines +[C,c]1([Oh1,OH1])[C,c][C,c][C,c][C,c][C,c]1 Phenoles +[C,c]1([C])[C,c][C,c][C,c][C,c][C,c]1 Phenyles +[C,c]1([CH3,ch3])[C,c][C,c][C,c][C,c][C,c]1 Toluenes +OC[C,c]1@[C,c](O)@[C,c](O)@[C,c](O)@[C,c](O)@[O,o]1 Glucose +OC[C,c]1(O)@[C,c](O)@[C,c](O)@[C,c](CO)[O,o]1 Fructose +[CH3,Ch3] Methyl +[F,Cl,Br,I,At] Halogenides +[CH2,Ch2,Ch3,CH3][CH2,Ch2][CH2,Ch2,Ch3,CH3] Propyl +[CH2,Ch2,Ch3,CH3][CH2,Ch2][CH2,Ch2][CH2,Ch2,Ch3,CH3] Butyl +[CH2,Ch2,Ch3,CH3][CH2,Ch2][CH2,Ch2][CH2,Ch2][CH2,Ch2,Ch3,CH3] Pentyl +CC=C([CH3,Ch3])([CH3,Ch3]) Prenyl