Mercurial > repos > marcel > caddsuite_linux_x86_64

annotate CADDSuite/data/fragments/functionalGroups.smarts @ 8:9ab6da6cd36c

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author marcel
date Fri, 02 Sep 2011 08:48:21 -0400
parents bac3c274238f
children
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1 C[*X1](C)([*X1])[*X1] terminal primary C(sp3)
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2 [C,c]([C,c])([C,c])(*)* total secondary C(sp3)
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3 [C,c]([C,c])([C,c])([C,c])* total tertiary C(sp3)
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4 [C,c]([C,c])([C,c])([C,c])[C,c] total quaternary C(sp3)
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5 [$([Cr,cr]([Cr,cr])([Cr,cr])(*)*),$([Cr,cr]([Cr,cr])([C,c])([*r])*)] ring secondary C(sp3)
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6 [$([Cr,cr]([Cr,cr])([Cr,cr])([C,c])*),$([Cr,cr]([Cr,cr])([C,c])([C,c])[*r])] ring tertiary C(sp3)
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7 [Cr,cr]([Cr,cr])([Cr,cr])([C,c])[C,c] ring quaternary C(sp3)
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8 [cX3] aromatic C(sp2)
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9 [Ch1,ch1]1[C,c][C,c][C,c][C,c][C,c]1 unsubstituted benzene C(sp2)
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10 [Ch0,ch0]1[C,c][C,c][C,c][C,c][C,c]1 substituted benzene C(sp2)
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11 O=CC1=CCCC=C1 non-aromatic conjugated C(sp2)
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12 [C,c]=[C,c](*)(*) terminal primary C(sp2)
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13 C=C(C)(*) aliphatic secondary C(sp2)
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14 C=C(C)(C) aliphatic tertiary C(sp2)
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15 [C,c]=[C,c]=[C,c] allenes groups
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16 [*X1][C,c]#C terminal C(sp)
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17 **[C,c]#C non-terminal C(sp)
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18 OC#N cyanates
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19 O=C=N isocyanates
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20 SC#N thiocyanates
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21 N=C=S isothiocyanates
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22 [OH,Oh]C=O carboxylic acids
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23 [*;!H]OC=O esters
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24 [NH2,Nh2]C=O primary amides
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25 [*;!H][NH,Nh]C=O secondary amides
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26 [*;!H]N([*;!H])C=O tertiary amides
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27 *N(*)C([O,S]*)=[O,S] (thio-)carbamates
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28 [F,Cl,Br,I,At]C(*)=O acyl halogenides
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29 [$([OH,Oh]C(*)=S),$([SH,Sh]C(*)=O)] thioacids
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30 [SH,Sh]C(*)=S dithioacids
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31 [$([*;!H]OC(*)=S),$([*;!H]SC(*)=O)] thioesters
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32 [*;!H]SC(*)=S dithioesters
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33 [CH,Ch](*)=O aldehydes
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34 *C(*)=O ketones
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35 [NX3]C([NX3])=[O,S] urea (-thio) derivatives
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36 [OX2,SX2]C([OX2,SX2])=[O,S] carbonate (-thio) derivatives
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37 [NX2]C([C,H])[NX3] amidine derivatives
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38 [NX3]C(=[NX2])[NX3] guanidine derivatives
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39 *C(*)=N[N,C,H] imines
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40 *C(*)=NO* oximes
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41 [NH2X3,Nh2X3] primary amines
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42 [NH1X3,Nh1X3] secondary amines
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43 [NH0X3;Nh0X3] tertiary amines
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44 [C,H][NX3][NX3][C,H] N hydrazines
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45 [C,H][NX2]=[NX2][C,H] N azo-derivatives
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46 N#C* nitriles
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47 [N+n] positive charged N
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48 [NX4] quaternary N
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49 *N(*)O* hydroxylamines
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50 *N(*)N=O nitrosamine
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51 *N=O nitroso groups
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52 *N(O)=O nitro groups
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53 [CX3](=[O,S])[NX3]([H,C])[CX3]=[O,S] imides
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54 [C,H]C([C,H])=NN([C,H])[C,H] hydrazones
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55 A[OX2h1,OX2H1] hydroxyl groups
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56 a[OX2h1,OX2H1] aromatic hydroxyls
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57 C[CH2,Ch2][OH,Oh] primary alcohols
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58 C[CH,Ch](C)[OH,Oh] secondary alcohols
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59 CC(C)(C)[OH,Oh] tertiary alcohols
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60 *O* ethers
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61 *O[F,Cl,Br,I,At] hypohalogenides
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62 [CX3](=[O,S])O[CX3][O,S] anhydrides
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63 [OH2,Oh2] water
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64 C[SH,Sh] thiols
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65 S=C(C)C thioketones
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66 C[SX2]C sulfides
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67 C[SX2][SX2]C disulfides
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68 [$(CS(C)=O),$(C=S=O),$(S=S=O)] sulfoxides
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69 [$(O=[SX4]=O),$(O=S(=[C,S])=O)] sulfones
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70 [SX2][Oh1,OH1,Sh1,SH1] sulfenic acids
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71 [SX3](=[O,S])[Oh1,OH1,Sh1,SH1] sulfinic acids
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72 [SX4](=[O,S])(=[O,S])[Oh1,OH1,Sh1,SH1] sulfonic acids
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73 [OX2,SX2][SX4](=[O,S])(=[O,S])[Oh1,OH1,Sh1,SH1] sulfuric acids
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74 [SX3](=[O,S])[OX2,SX2] sulfites
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75 [SX4](=[O,S])(=[O,S])[OX2,SX2] sulfonates
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76 [OX2,SX2][SX4](=[O,S])(=[O,S])[OX2,SX2] sulfates
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77 [$(C[SX4](=O)(=O)[NX3]),$(C[SX4](=S)(=O)[NX3]),$(C[SX3](=O)[NX3]),$(C[SX3](=S)[NX3]),$(CS[NX3])] sulfonamides/sulfinamides/sulfenamides
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78 [O,S]P([O,S])[O,S] phosphites/thiophosphites
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79 [O,S]P(=[O,S])([O,S])[O,S] phosphates/thiophosphates
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80 [O,S]P([O,S])[O,S] phosphanes
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81 [H,S,F,Cl,Br,I,At][PX4](=[S,O])([SX2,OX2])[SX2,OX2] phosphonates/thiophosphonates
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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
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83 [F,Cl,Br,I,At][CX4h2,CX4H2,cx4h2,cx4H2][C,c] CH2RX
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84 [F,Cl,Br,I,At][CX4h1,CX4H1,cX4h1,cX4H1]([C,c])[C,c] CHR2X
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85 [F,Cl,Br,I,At][C,c]([C,c])([C,c])[C,c] CR3X
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86 [C,c]=[CX3h1,cX3h1,CX3H1,cX3H1][F,Cl,Br,I,At] R=CHX
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87 [C,c]=[C,c]([C,c])[F,Cl,Br,I,At] R=CRX
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88 [F,Cl,Br,I,At]C#C R#CX
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89 [F,Cl,Br,I,At][CX4h1,CX4H1,cX4h1,cX4H1]([C,c])[F,Cl,Br,I,At] CHRX2
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90 [F,Cl,Br,I,At][C,c]([C,c])([C,c])[F,Cl,Br,I,At] CR2X2
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91 [C,c]=[C,c]([F,Cl,Br,I,At])[F,Cl,Br,I,At] R=CX2
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92 [F,Cl,Br,I,At][C,c]([C,c])([F,Cl,Br,I,At])[F,Cl,Br,I,At] CRX3
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93 [F,Cl,Br,I,At][ar] halogene on aromatic ring
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94 [CrX4,crX4][F,Cl,Br,I,At] X on ring C(sp3)
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95 [CrX3,crX3][F,Cl,Br,I,At] X on ring C(sp2)
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96 [C,c]=[C,c]([F,Cl,Br,I,At])[C,c]=[C,c] halogene on exo-conjugated C
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97 [N,n]1@[C,c]@[C,c]1 Aziridines
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98 [O,o]1@[C,c]@[C,c]1 Oxiranes
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99 [S,s]1@[C,c]@[C,c]1 Thiranes
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100 [N,n]1@[C,c]@[C,c]@[C,c]1 Azetidines
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101 [O,o]1@[C,c]@[C,c]@[C,c]1 Oxetanes
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102 [S,s]1@[C,c]@[C,c]@[C,c]1 Thioethanes
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103 [N,n]12@[C,c]@[C,c]@[C,c]@[C,c]@[C,c]1(@[C,c]@C2(=O)) Beta-Lactams
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104 [N,n]1@[C,c]@[C,c]@[C,c]1 Pyrrolidines
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105 [O,o]1[C,c][C,c][C,c][C,c]1 Oxolanes
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106 [S,s]1[C,c][C,c][C,c][C,c]1 tetrahydro-Thiophenes
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107 [N,n]1@[C,c]@[C,c]@[C,c]@[C,c]1 Pyrroles
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108 [N,n]1@[N,n]@[C,c]@[C,c]@[C,c]1 Pyrazoles
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109 [N,n]1@[C,c]@[N,n]@[C,c]@[C,c]1 Imidazoles
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110 [O,o]1[C,c]=[C,c][C,c]=[C,c]1 Furanes
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111 [S,s]1[C,c]=[C,c][C,c]=[C,c]1 Thiophenes
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112 [O,o]1@[C,c]@[N,n]@[C,c]@[C,c]1 Oxazoles
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113 [O,o]1@[N,n]@[C,c]@[C,c]@[C,c]1 Isoxazoles
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114 [S,s]1@[C,c]@[N,n]@[C,c]@[C,c]1 Thiazoles
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115 [S,s]1@[N,n]@[C,c]@[C,c]@[C,c]1 Isothiazoles
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116 [$([N,n]1@[N,n]@[C,c]@[N,n]@C1),$([N,n]1@[N,n]@[N,n]@[C,c]@[C,c]1)] Triazoles
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117 [N,n]1@[C,c]@[C,c]@[C,c]@[C,c]@[C,c]1 Pyridines
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118 [N,n]1@[C,c]@[C,c]@[C,c]@[C,c]@[N,n]1 Pyridazines
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119 [N,n]1@[C,c]@[C,c]@[C,c]@[N,n]@[C,c]1 Pyrimidines
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120 [N,n]1@[C,c]@[C,c]@[N,n]@[C,c]@[C,c]1 Pyrazines
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121 [N,n]1@[C,c]@[N,n]@[C,c]@[N,n]@[C,c]1 135-Triazines
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122 [N,n]1@[C,c]@[N,n]@[N,n]@[C,c]@[C,c]1 124-Triazines
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123 [C,c]1([Oh1,OH1])[C,c][C,c][C,c][C,c][C,c]1 Phenoles
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124 [C,c]1([C])[C,c][C,c][C,c][C,c][C,c]1 Phenyles
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125 [C,c]1([CH3,ch3])[C,c][C,c][C,c][C,c][C,c]1 Toluenes
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126 OC[C,c]1@[C,c](O)@[C,c](O)@[C,c](O)@[C,c](O)@[O,o]1 Glucose
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127 OC[C,c]1(O)@[C,c](O)@[C,c](O)@[C,c](CO)[O,o]1 Fructose
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128 [CH3,Ch3] Methyl
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129 [F,Cl,Br,I,At] Halogenides
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130 [CH2,Ch2,Ch3,CH3][CH2,Ch2][CH2,Ch2,Ch3,CH3] Propyl
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131 [CH2,Ch2,Ch3,CH3][CH2,Ch2][CH2,Ch2][CH2,Ch2,Ch3,CH3] Butyl
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132 [CH2,Ch2,Ch3,CH3][CH2,Ch2][CH2,Ch2][CH2,Ch2][CH2,Ch2,Ch3,CH3] Pentyl
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133 CC=C([CH3,Ch3])([CH3,Ch3]) Prenyl