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comparison CADDSuite-1.5/data/fragments/functionalGroups.smarts @ 15:ac342506cd4e draft

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CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:08:49 -0400
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14:55c32b55c2c2 15:ac342506cd4e
1 C[*X1](C)([*X1])[*X1] terminal primary C(sp3)
2 [C,c]([C,c])([C,c])(*)* total secondary C(sp3)
3 [C,c]([C,c])([C,c])([C,c])* total tertiary C(sp3)
4 [C,c]([C,c])([C,c])([C,c])[C,c] total quaternary C(sp3)
5 [$([Cr,cr]([Cr,cr])([Cr,cr])(*)*),$([Cr,cr]([Cr,cr])([C,c])([*r])*)] ring secondary C(sp3)
6 [$([Cr,cr]([Cr,cr])([Cr,cr])([C,c])*),$([Cr,cr]([Cr,cr])([C,c])([C,c])[*r])] ring tertiary C(sp3)
7 [Cr,cr]([Cr,cr])([Cr,cr])([C,c])[C,c] ring quaternary C(sp3)
8 [cX3] aromatic C(sp2)
9 [Ch1,ch1]1[C,c][C,c][C,c][C,c][C,c]1 unsubstituted benzene C(sp2)
10 [Ch0,ch0]1[C,c][C,c][C,c][C,c][C,c]1 substituted benzene C(sp2)
11 O=CC1=CCCC=C1 non-aromatic conjugated C(sp2)
12 [C,c]=[C,c](*)(*) terminal primary C(sp2)
13 C=C(C)(*) aliphatic secondary C(sp2)
14 C=C(C)(C) aliphatic tertiary C(sp2)
15 [C,c]=[C,c]=[C,c] allenes groups
16 [*X1][C,c]#C terminal C(sp)
17 **[C,c]#C non-terminal C(sp)
18 OC#N cyanates
19 O=C=N isocyanates
20 SC#N thiocyanates
21 N=C=S isothiocyanates
22 [OH,Oh]C=O carboxylic acids
23 [*;!H]OC=O esters
24 [NH2,Nh2]C=O primary amides
25 [*;!H][NH,Nh]C=O secondary amides
26 [*;!H]N([*;!H])C=O tertiary amides
27 *N(*)C([O,S]*)=[O,S] (thio-)carbamates
28 [F,Cl,Br,I,At]C(*)=O acyl halogenides
29 [$([OH,Oh]C(*)=S),$([SH,Sh]C(*)=O)] thioacids
30 [SH,Sh]C(*)=S dithioacids
31 [$([*;!H]OC(*)=S),$([*;!H]SC(*)=O)] thioesters
32 [*;!H]SC(*)=S dithioesters
33 [CH,Ch](*)=O aldehydes
34 *C(*)=O ketones
35 [NX3]C([NX3])=[O,S] urea (-thio) derivatives
36 [OX2,SX2]C([OX2,SX2])=[O,S] carbonate (-thio) derivatives
37 [NX2]C([C,H])[NX3] amidine derivatives
38 [NX3]C(=[NX2])[NX3] guanidine derivatives
39 *C(*)=N[N,C,H] imines
40 *C(*)=NO* oximes
41 [NH2X3,Nh2X3] primary amines
42 [NH1X3,Nh1X3] secondary amines
43 [NH0X3;Nh0X3] tertiary amines
44 [C,H][NX3][NX3][C,H] N hydrazines
45 [C,H][NX2]=[NX2][C,H] N azo-derivatives
46 N#C* nitriles
47 [N+n] positive charged N
48 [NX4] quaternary N
49 *N(*)O* hydroxylamines
50 *N(*)N=O nitrosamine
51 *N=O nitroso groups
52 *N(O)=O nitro groups
53 [CX3](=[O,S])[NX3]([H,C])[CX3]=[O,S] imides
54 [C,H]C([C,H])=NN([C,H])[C,H] hydrazones
55 A[OX2h1,OX2H1] hydroxyl groups
56 a[OX2h1,OX2H1] aromatic hydroxyls
57 C[CH2,Ch2][OH,Oh] primary alcohols
58 C[CH,Ch](C)[OH,Oh] secondary alcohols
59 CC(C)(C)[OH,Oh] tertiary alcohols
60 *O* ethers
61 *O[F,Cl,Br,I,At] hypohalogenides
62 [CX3](=[O,S])O[CX3][O,S] anhydrides
63 [OH2,Oh2] water
64 C[SH,Sh] thiols
65 S=C(C)C thioketones
66 C[SX2]C sulfides
67 C[SX2][SX2]C disulfides
68 [$(CS(C)=O),$(C=S=O),$(S=S=O)] sulfoxides
69 [$(O=[SX4]=O),$(O=S(=[C,S])=O)] sulfones
70 [SX2][Oh1,OH1,Sh1,SH1] sulfenic acids
71 [SX3](=[O,S])[Oh1,OH1,Sh1,SH1] sulfinic acids
72 [SX4](=[O,S])(=[O,S])[Oh1,OH1,Sh1,SH1] sulfonic acids
73 [OX2,SX2][SX4](=[O,S])(=[O,S])[Oh1,OH1,Sh1,SH1] sulfuric acids
74 [SX3](=[O,S])[OX2,SX2] sulfites
75 [SX4](=[O,S])(=[O,S])[OX2,SX2] sulfonates
76 [OX2,SX2][SX4](=[O,S])(=[O,S])[OX2,SX2] sulfates
77 [$(C[SX4](=O)(=O)[NX3]),$(C[SX4](=S)(=O)[NX3]),$(C[SX3](=O)[NX3]),$(C[SX3](=S)[NX3]),$(CS[NX3])] sulfonamides/sulfinamides/sulfenamides
78 [O,S]P([O,S])[O,S] phosphites/thiophosphites
79 [O,S]P(=[O,S])([O,S])[O,S] phosphates/thiophosphates
80 [O,S]P([O,S])[O,S] phosphanes
81 [H,S,F,Cl,Br,I,At][PX4](=[S,O])([SX2,OX2])[SX2,OX2] phosphonates/thiophosphonates
82 [$([H,S,F,Cl,Br,I,At][PX4](=[S,O])([H,S,F,Cl,Br,I,At])[H,S,F,Cl,Br,I,At]),$([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
83 [F,Cl,Br,I,At][CX4h2,CX4H2,cx4h2,cx4H2][C,c] CH2RX
84 [F,Cl,Br,I,At][CX4h1,CX4H1,cX4h1,cX4H1]([C,c])[C,c] CHR2X
85 [F,Cl,Br,I,At][C,c]([C,c])([C,c])[C,c] CR3X
86 [C,c]=[CX3h1,cX3h1,CX3H1,cX3H1][F,Cl,Br,I,At] R=CHX
87 [C,c]=[C,c]([C,c])[F,Cl,Br,I,At] R=CRX
88 [F,Cl,Br,I,At]C#C R#CX
89 [F,Cl,Br,I,At][CX4h1,CX4H1,cX4h1,cX4H1]([C,c])[F,Cl,Br,I,At] CHRX2
90 [F,Cl,Br,I,At][C,c]([C,c])([C,c])[F,Cl,Br,I,At] CR2X2
91 [C,c]=[C,c]([F,Cl,Br,I,At])[F,Cl,Br,I,At] R=CX2
92 [F,Cl,Br,I,At][C,c]([C,c])([F,Cl,Br,I,At])[F,Cl,Br,I,At] CRX3
93 [F,Cl,Br,I,At][ar] halogene on aromatic ring
94 [CrX4,crX4][F,Cl,Br,I,At] X on ring C(sp3)
95 [CrX3,crX3][F,Cl,Br,I,At] X on ring C(sp2)
96 [C,c]=[C,c]([F,Cl,Br,I,At])[C,c]=[C,c] halogene on exo-conjugated C
97 [N,n]1@[C,c]@[C,c]1 Aziridines
98 [O,o]1@[C,c]@[C,c]1 Oxiranes
99 [S,s]1@[C,c]@[C,c]1 Thiranes
100 [N,n]1@[C,c]@[C,c]@[C,c]1 Azetidines
101 [O,o]1@[C,c]@[C,c]@[C,c]1 Oxetanes
102 [S,s]1@[C,c]@[C,c]@[C,c]1 Thioethanes
103 [N,n]12@[C,c]@[C,c]@[C,c]@[C,c]@[C,c]1(@[C,c]@C2(=O)) Beta-Lactams
104 [N,n]1@[C,c]@[C,c]@[C,c]1 Pyrrolidines
105 [O,o]1[C,c][C,c][C,c][C,c]1 Oxolanes
106 [S,s]1[C,c][C,c][C,c][C,c]1 tetrahydro-Thiophenes
107 [N,n]1@[C,c]@[C,c]@[C,c]@[C,c]1 Pyrroles
108 [N,n]1@[N,n]@[C,c]@[C,c]@[C,c]1 Pyrazoles
109 [N,n]1@[C,c]@[N,n]@[C,c]@[C,c]1 Imidazoles
110 [O,o]1[C,c]=[C,c][C,c]=[C,c]1 Furanes
111 [S,s]1[C,c]=[C,c][C,c]=[C,c]1 Thiophenes
112 [O,o]1@[C,c]@[N,n]@[C,c]@[C,c]1 Oxazoles
113 [O,o]1@[N,n]@[C,c]@[C,c]@[C,c]1 Isoxazoles
114 [S,s]1@[C,c]@[N,n]@[C,c]@[C,c]1 Thiazoles
115 [S,s]1@[N,n]@[C,c]@[C,c]@[C,c]1 Isothiazoles
116 [$([N,n]1@[N,n]@[C,c]@[N,n]@C1),$([N,n]1@[N,n]@[N,n]@[C,c]@[C,c]1)] Triazoles
117 [N,n]1@[C,c]@[C,c]@[C,c]@[C,c]@[C,c]1 Pyridines
118 [N,n]1@[C,c]@[C,c]@[C,c]@[C,c]@[N,n]1 Pyridazines
119 [N,n]1@[C,c]@[C,c]@[C,c]@[N,n]@[C,c]1 Pyrimidines
120 [N,n]1@[C,c]@[C,c]@[N,n]@[C,c]@[C,c]1 Pyrazines
121 [N,n]1@[C,c]@[N,n]@[C,c]@[N,n]@[C,c]1 135-Triazines
122 [N,n]1@[C,c]@[N,n]@[N,n]@[C,c]@[C,c]1 124-Triazines
123 [C,c]1([Oh1,OH1])[C,c][C,c][C,c][C,c][C,c]1 Phenoles
124 [C,c]1([C])[C,c][C,c][C,c][C,c][C,c]1 Phenyles
125 [C,c]1([CH3,ch3])[C,c][C,c][C,c][C,c][C,c]1 Toluenes
126 OC[C,c]1@[C,c](O)@[C,c](O)@[C,c](O)@[C,c](O)@[O,o]1 Glucose
127 OC[C,c]1(O)@[C,c](O)@[C,c](O)@[C,c](CO)[O,o]1 Fructose
128 [CH3,Ch3] Methyl
129 [F,Cl,Br,I,At] Halogenides
130 [CH2,Ch2,Ch3,CH3][CH2,Ch2][CH2,Ch2,Ch3,CH3] Propyl
131 [CH2,Ch2,Ch3,CH3][CH2,Ch2][CH2,Ch2][CH2,Ch2,Ch3,CH3] Butyl
132 [CH2,Ch2,Ch3,CH3][CH2,Ch2][CH2,Ch2][CH2,Ch2][CH2,Ch2,Ch3,CH3] Pentyl
133 CC=C([CH3,Ch3])([CH3,Ch3]) Prenyl