comparison CADDSuite-1.0.1/data/fragments/functionalGroups.smarts @ 9:2cff9609f2c7

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9:2cff9609f2c7

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