0 | Primary carbon |
[CX4H3][#6] |
1 | Secondary carbon |
[CX4H2]([#6])[#6] |
2 | Tertiary carbon |
[CX4H1]([#6])([#6])[#6] |
3 | Quaternary carbon |
[CX4]([#6])([#6])([#6])[#6] |
4 | Alkene |
[CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])]=[CX3;$([H2]),$([H1][#6]),$(C([#6])[#6])] |
5 | Alkyne |
[CX2]#[CX2] |
6 | Allene |
[CX3]=[CX2]=[CX3] |
7 | Alkylchloride |
[ClX1][CX4] |
8 | Alkylfluoride |
[FX1][CX4] |
9 | Alkylbromide |
[BrX1][CX4] |
10 | Alkyliodide |
[IX1][CX4] |
11 | Alcohol |
[OX2H][CX4;!$(C([OX2H])[O,S,#7,#15])] |
12 | Primary alcohol |
[OX2H][CX4H2;!$(C([OX2H])[O,S,#7,#15])] |
13 | Secondary alcohol |
[OX2H][CX4H;!$(C([OX2H])[O,S,#7,#15])] |
14 | Tertiary alcohol |
[OX2H][CX4D4;!$(C([OX2H])[O,S,#7,#15])] |
15 | Dialkylether |
[OX2]([CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])] |
16 | Dialkylthioether |
[SX2]([CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([OX2])[O,S,#7,#15])] |
17 | Alkylarylether |
[OX2](c)[CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])] |
18 | Diarylether |
[c][OX2][c] |
19 | Alkylarylthioether |
[SX2](c)[CX4;!$(C([OX2])[O,S,#7,#15,F,Cl,Br,I])] |
20 | Diarylthioether |
[c][SX2][c] |
21 | Oxonium |
[O+;!$([O]~[!#6]);!$([S]*~[#7,#8,#15,#16])] |
22 | Amine |
[NX3+0,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])] |
23 | Primary aliph amine |
[NX3H2+0,NX4H3+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] |
24 | Secondary aliph amine |
[NX3H1+0,NX4H2+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] |
25 | Tertiary aliph amine |
[NX3H0+0,NX4H1+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] |
26 | Quaternary aliph ammonium |
[NX4H0+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] |
27 | Primary arom amine |
[NX3H2+0,NX4H3+]c |
28 | Secondary arom amine |
[NX3H1+0,NX4H2+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])] |
29 | Tertiary arom amine |
[NX3H0+0,NX4H1+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])] |
30 | Quaternary arom ammonium |
[NX4H0+;!$([N][!c]);!$([N]*~[#7,#8,#15,#16])] |
31 | Secondary mixed amine |
[NX3H1+0,NX4H2+;$([N]([c])[C]);!$([N]*~[#7,#8,#15,#16])] |
32 | Tertiary mixed amine |
[NX3H0+0,NX4H1+;$([N]([c])([C])[#6]);!$([N]*~[#7,#8,#15,#16])] |
33 | Quaternary mixed ammonium |
[NX4H0+;$([N]([c])([C])[#6][#6]);!$([N]*~[#7,#8,#15,#16])] |
34 | Ammonium |
[N+;!$([N]~[!#6]);!$(N=*);!$([N]*~[#7,#8,#15,#16])] |
35 | Alkylthiol |
[SX2H][CX4;!$(C([SX2H])~[O,S,#7,#15])] |
36 | Dialkylthioether |
[SX2]([CX4;!$(C([SX2])[O,S,#7,#15,F,Cl,Br,I])])[CX4;!$(C([SX2])[O,S,#7,#15])] |
37 | Alkylarylthioether |
[SX2](c)[CX4;!$(C([SX2])[O,S,#7,#15])] |
38 | Disulfide |
[SX2D2][SX2D2] |
39 | 1,2-Aminoalcohol |
[OX2H][CX4;!$(C([OX2H])[O,S,#7,#15,F,Cl,Br,I])][CX4;!$(C([N])[O,S,#7,#15])][NX3;!$(NC=[O,S,N])] |
40 | 1,2-Diol |
[OX2H][CX4;!$(C([OX2H])[O,S,#7,#15])][CX4;!$(C([OX2H])[O,S,#7,#15])][OX2H] |
41 | 1,1-Diol |
[OX2H][CX4;!$(C([OX2H])([OX2H])[O,S,#7,#15])][OX2H] |
42 | Hydroperoxide |
[OX2H][OX2] |
43 | Peroxo |
[OX2D2][OX2D2] |
44 | Organolithium compounds |
[LiX1][#6,#14] |
45 | Organomagnesium compounds |
[MgX2][#6,#14] |
46 | Organometallic compounds |
[!#1;!#5;!#6;!#7;!#8;!#9;!#14;!#15;!#16;!#17;!#33;!#34;!#35;!#52;!#53;!#85]~[#6;!-] |
47 | Aldehyde |
[$([CX3H][#6]),$([CX3H2])]=[OX1] |
48 | Ketone |
[#6][CX3](=[OX1])[#6] |
49 | Thioaldehyde |
[$([CX3H][#6]),$([CX3H2])]=[SX1] |
50 | Thioketone |
[#6][CX3](=[SX1])[#6] |
51 | Imine |
[NX2;$([N][#6]),$([NH]);!$([N][CX3]=[#7,#8,#15,#16])]=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])] |
52 | Immonium |
[NX3+;!$([N][!#6]);!$([N][CX3]=[#7,#8,#15,#16])] |
53 | Oxime |
[NX2](=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2H] |
54 | Oximether |
[NX2](=[CX3;$([CH2]),$([CH][#6]),$([C]([#6])[#6])])[OX2][#6;!$(C=[#7,#8])] |
55 | Acetal |
[OX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])] |
56 | Hemiacetal |
[OX2H][CX4;!$(C(O)(O)[!#6])][OX2][#6;!$(C=[O,S,N])] |
57 | Aminal |
[NX3v3;!$(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][NX3v3;!$(NC=[#7,#8,#15,#16])][#6] |
58 | Hemiaminal |
[NX3v3;!$(NC=[#7,#8,#15,#16])]([#6])[CX4;!$(C(N)(N)[!#6])][OX2H] |
59 | Thioacetal |
[SX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][SX2][#6;!$(C=[O,S,N])] |
60 | Thiohemiacetal |
[SX2]([#6;!$(C=[O,S,N])])[CX4;!$(C(S)(S)[!#6])][OX2H] |
61 | Halogen acetal like |
[NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1] |
62 | Acetal like |
[NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])] |
63 | Halogenmethylen ester and similar |
[NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1] |
64 | NOS methylen ester and similar |
[NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])] |
65 | Hetero methylen ester and similar |
[NX3v3,SX2,OX2;$(**=[#7,#8,#15,#16])][CX4;!$(C([N,S,O])([N,S,O])[!#6])][FX1,ClX1,BrX1,IX1,NX3v3,SX2,OX2;!$(*C=[#7,#8,#15,#16])] |
66 | Cyanhydrine |
[NX1]#[CX2][CX4;$([CH2]),$([CH]([CX2])[#6]),$(C([CX2])([#6])[#6])][OX2H] |
67 | Chloroalkene |
[ClX1][CX3]=[CX3] |
68 | Fluoroalkene |
[FX1][CX3]=[CX3] |
69 | Bromoalkene |
[BrX1][CX3]=[CX3] |
70 | Iodoalkene |
[IX1][CX3]=[CX3] |
71 | Enol |
[OX2H][CX3;$([H1]),$(C[#6])]=[CX3] |
72 | Endiol |
[OX2H][CX3;$([H1]),$(C[#6])]=[CX3;$([H1]),$(C[#6])][OX2H] |
73 | Enolether |
[OX2]([#6;!$(C=[N,O,S])])[CX3;$([H0][#6]),$([H1])]=[CX3] |
74 | Enolester |
[OX2]([CX3]=[OX1])[#6X3;$([#6][#6]),$([H1])]=[#6X3;!$(C[OX2H])] |
75 | Enamine |
[NX3;$([NH2][CX3]),$([NH1]([CX3])[#6]),$([N]([CX3])([#6])[#6]);!$([N]*=[#7,#8,#15,#16])][CX3;$([CH]),$([C][#6])]=[CX3] |
76 | Thioenol |
[SX2H][CX3;$([H1]),$(C[#6])]=[CX3] |
77 | Thioenolether |
[SX2]([#6;!$(C=[N,O,S])])[CX3;$(C[#6]),$([CH])]=[CX3] |
78 | Acylchloride |
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[ClX1] |
79 | Acylfluoride |
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[FX1] |
80 | Acylbromide |
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[BrX1] |
81 | Acyliodide |
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[IX1] |
82 | Acylhalide |
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[FX1,ClX1,BrX1,IX1] |
83 | Carboxylic acid |
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[$([OX2H]),$([OX1-])] |
84 | Carboxylic ester |
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[OX2][#6;!$(C=[O,N,S])] |
85 | Lactone |
[#6][#6X3R](=[OX1])[#8X2][#6;!$(C=[O,N,S])] |
86 | Carboxylic anhydride |
[CX3;$([H0][#6]),$([H1])](=[OX1])[#8X2][CX3;$([H0][#6]),$([H1])](=[OX1]) |
87 | Carboxylic acid derivative |
[$([#6X3H0][#6]),$([#6X3H])](=[!#6])[!#6] |
88 | Carbothioic acid |
[CX3;!R;$([C][#6]),$([CH]);$([C](=[OX1])[$([SX2H]),$([SX1-])]),$([C](=[SX1])[$([OX2H]),$([OX1-])])] |
89 | Carbothioic S ester |
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[SX2][#6;!$(C=[O,N,S])] |
90 | Carbothioic S lactone |
[#6][#6X3R](=[OX1])[#16X2][#6;!$(C=[O,N,S])] |
91 | Carbothioic O ester |
[CX3;$([H0][#6]),$([H1])](=[SX1])[OX2][#6;!$(C=[O,N,S])] |
92 | Carbothioic O lactone |
[#6][#6X3R](=[SX1])[#8X2][#6;!$(C=[O,N,S])] |
93 | Carbothioic halide |
[CX3;$([H0][#6]),$([H1])](=[SX1])[FX1,ClX1,BrX1,IX1] |
94 | Carbodithioic acid |
[CX3;!R;$([C][#6]),$([CH]);$([C](=[SX1])[SX2H])] |
95 | Carbodithioic ester |
[CX3;!R;$([C][#6]),$([CH]);$([C](=[SX1])[SX2][#6;!$(C=[O,N,S])])] |
96 | Carbodithiolactone |
[#6][#6X3R](=[SX1])[#16X2][#6;!$(C=[O,N,S])] |
97 | Amide |
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
98 | Primary amide |
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[NX3H2] |
99 | Secondary amide |
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3H1][#6;!$(C=[O,N,S])] |
100 | Tertiary amide |
[CX3;$([R0][#6]),$([H1R0])](=[OX1])[#7X3H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])] |
101 | Lactam |
[#6R][#6X3R](=[OX1])[#7X3;$([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
102 | Alkyl imide |
[#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H0]([#6])[#6X3;$([H0][#6]),$([H1])](=[OX1]) |
103 | N hetero imide |
[#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H0]([!#6])[#6X3;$([H0][#6]),$([H1])](=[OX1]) |
104 | Imide acidic |
[#6X3;$([H0][#6]),$([H1])](=[OX1])[#7X3H1][#6X3;$([H0][#6]),$([H1])](=[OX1]) |
105 | Thioamide |
[$([CX3;!R][#6]),$([CX3H;!R])](=[SX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
106 | Thiolactam |
[#6R][#6X3R](=[SX1])[#7X3;$([H1][#6;!$(C=[O,N,S])]),$([H0]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
107 | Oximester |
[#6X3;$([H0][#6]),$([H1])](=[OX1])[#8X2][#7X2]=,:[#6X3;$([H0]([#6])[#6]),$([H1][#6]),$([H2])] |
108 | Amidine |
[NX3;!$(NC=[O,S])][CX3;$([CH]),$([C][#6])]=[NX2;!$(NC=[O,S])] |
109 | Hydroxamic acid |
[CX3;$([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][$([OX2H]),$([OX1-])] |
110 | Hydroxamic acid ester |
[CX3;$([H0][#6]),$([H1])](=[OX1])[#7X3;$([H1]),$([H0][#6;!$(C=[O,N,S])])][OX2][#6;!$(C=[O,N,S])] |
111 | Imidoacid |
[CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])] |
112 | Imidoacid cyclic |
[#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])] |
113 | Imidoester |
[CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])] |
114 | Imidolactone |
[#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[OX2][#6;!$(C=[O,N,S])] |
115 | Imidothioacid |
[CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])] |
116 | Imidothioacid cyclic |
[#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[$([SX2H]),$([SX1-])] |
117 | Imidothioester |
[CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])] |
118 | Imidothiolactone |
[#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[SX2][#6;!$(C=[O,N,S])] |
119 | Amidine |
[#7X3v3;!$(N([#6X3]=[#7X2])C=[O,S])][CX3R0;$([H1]),$([H0][#6])]=[NX2v3;!$(N(=[#6X3][#7X3])C=[O,S])] |
120 | Imidolactam |
[#6][#6X3R;$([H0](=[NX2;!$(N(=[#6X3][#7X3])C=[O,S])])[#7X3;!$(N([#6X3]=[#7X2])C=[O,S])]),$([H0](-[NX3;!$(N([#6X3]=[#7X2])C=[O,S])])=,:[#7X2;!$(N(=[#6X3][#7X3])C=[O,S])])] |
121 | Imidoylhalide |
[CX3R0;$([H0][#6]),$([H1])](=[NX2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1] |
122 | Imidoylhalide cyclic |
[#6R][#6X3R](=,:[#7X2;$([H1]),$([H0][#6;!$(C=[O,N,S])])])[FX1,ClX1,BrX1,IX1] |
123 | Amidrazone |
[$([$([#6X3][#6]),$([#6X3H])](=[#7X2v3])[#7X3v3][#7X3v3]),$([$([#6X3][#6]),$([#6X3H])]([#7X3v3])=[#7X2v3][#7X3v3])] |
124 | Alpha aminoacid |
[NX3,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[OX2H,OX1-] |
125 | Alpha hydroxyacid |
[OX2H][C][CX3](=[OX1])[OX2H,OX1-] |
126 | Peptide middle |
[NX3;$([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])] |
127 | Peptide C term |
[NX3;$([N][CX3](=[OX1])[C][NX3,NX4+])][C][CX3](=[OX1])[OX2H,OX1-] |
128 | Peptide N term |
[NX3,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])][C][CX3](=[OX1])[NX3;$([N][C][CX3](=[OX1])[NX3,OX2,OX1-])] |
129 | Carboxylic orthoester |
[#6][OX2][CX4;$(C[#6]),$([CH])]([OX2][#6])[OX2][#6] |
130 | Ketene |
[CX3]=[CX2]=[OX1] |
131 | Ketenacetal |
[#7X2,#8X3,#16X2;$(*[#6,#14])][#6X3]([#7X2,#8X3,#16X2;$(*[#6,#14])])=[#6X3] |
132 | Nitrile |
[NX1]#[CX2] |
133 | Isonitrile |
[CX1-]#[NX2+] |
134 | Vinylogous carbonyl or carboxyl derivative |
[#6X3](=[OX1])[#6X3]=,:[#6X3][#7,#8,#16,F,Cl,Br,I] |
135 | Vinylogous acid |
[#6X3](=[OX1])[#6X3]=,:[#6X3][$([OX2H]),$([OX1-])] |
136 | Vinylogous ester |
[#6X3](=[OX1])[#6X3]=,:[#6X3][#6;!$(C=[O,N,S])] |
137 | Vinylogous amide |
[#6X3](=[OX1])[#6X3]=,:[#6X3][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
138 | Vinylogous halide |
[#6X3](=[OX1])[#6X3]=,:[#6X3][FX1,ClX1,BrX1,IX1] |
139 | Carbonic acid dieester |
[#6;!$(C=[O,N,S])][#8X2][#6X3](=[OX1])[#8X2][#6;!$(C=[O,N,S])] |
140 | Carbonic acid esterhalide |
[#6;!$(C=[O,N,S])][OX2;!R][CX3](=[OX1])[OX2][FX1,ClX1,BrX1,IX1] |
141 | Carbonic acid monoester |
[#6;!$(C=[O,N,S])][OX2;!R][CX3](=[OX1])[$([OX2H]),$([OX1-])] |
142 | Carbonic acid derivatives |
[!#6][#6X3](=[!#6])[!#6] |
143 | Thiocarbonic acid dieester |
[#6;!$(C=[O,N,S])][#8X2][#6X3](=[SX1])[#8X2][#6;!$(C=[O,N,S])] |
144 | Thiocarbonic acid esterhalide |
[#6;!$(C=[O,N,S])][OX2;!R][CX3](=[SX1])[OX2][FX1,ClX1,BrX1,IX1] |
145 | Thiocarbonic acid monoester |
[#6;!$(C=[O,N,S])][OX2;!R][CX3](=[SX1])[$([OX2H]),$([OX1-])] |
146 | Urea |
[#7X3;!$([#7][!#6])][#6X3](=[OX1])[#7X3;!$([#7][!#6])] |
147 | Thiourea |
[#7X3;!$([#7][!#6])][#6X3](=[SX1])[#7X3;!$([#7][!#6])] |
148 | Isourea |
[#7X2;!$([#7][!#6])]=,:[#6X3]([#8X2&!$([#8][!#6]),OX1-])[#7X3;!$([#7][!#6])] |
149 | Isothiourea |
[#7X2;!$([#7][!#6])]=,:[#6X3]([#16X2&!$([#16][!#6]),SX1-])[#7X3;!$([#7][!#6])] |
150 | Guanidine |
[N;v3X3,v4X4+][CX3](=[N;v3X2,v4X3+])[N;v3X3,v4X4+] |
151 | Carbaminic acid |
[NX3]C(=[OX1])[O;X2H,X1-] |
152 | Urethan |
[#7X3][#6](=[OX1])[#8X2][#6] |
153 | Biuret |
[#7X3][#6](=[OX1])[#7X3][#6](=[OX1])[#7X3] |
154 | Semicarbazide |
[#7X3][#7X3][#6X3]([#7X3;!$([#7][#7])])=[OX1] |
155 | Carbazide |
[#7X3][#7X3][#6X3]([#7X3][#7X3])=[OX1] |
156 | Semicarbazone |
[#7X2](=[#6])[#7X3][#6X3]([#7X3;!$([#7][#7])])=[OX1] |
157 | Carbazone |
[#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[OX1] |
158 | Thiosemicarbazide |
[#7X3][#7X3][#6X3]([#7X3;!$([#7][#7])])=[SX1] |
159 | Thiocarbazide |
[#7X3][#7X3][#6X3]([#7X3][#7X3])=[SX1] |
160 | Thiosemicarbazone |
[#7X2](=[#6])[#7X3][#6X3]([#7X3;!$([#7][#7])])=[SX1] |
161 | Thiocarbazone |
[#7X2](=[#6])[#7X3][#6X3]([#7X3][#7X3])=[SX1] |
162 | Isocyanate |
[NX2]=[CX2]=[OX1] |
163 | Cyanate |
[OX2][CX2]#[NX1] |
164 | Isothiocyanate |
[NX2]=[CX2]=[SX1] |
165 | Thiocyanate |
[SX2][CX2]#[NX1] |
166 | Carbodiimide |
[NX2]=[CX2]=[NX2] |
167 | Orthocarbonic derivatives |
[CX4H0]([O,S,#7])([O,S,#7])([O,S,#7])[O,S,#7,F,Cl,Br,I] |
168 | Phenol |
[OX2H][c] |
169 | 1,2-Diphenol |
[OX2H][c][c][OX2H] |
170 | Arylchloride |
[Cl][c] |
171 | Arylfluoride |
[F][c] |
172 | Arylbromide |
[Br][c] |
173 | Aryliodide |
[I][c] |
174 | Arylthiol |
[SX2H][c] |
175 | Iminoarene |
[c]=[NX2;$([H1]),$([H0][#6;!$([C]=[N,S,O])])] |
176 | Oxoarene |
[c]=[OX1] |
177 | Thioarene |
[c]=[SX1] |
178 | Hetero N basic H |
[nX3H1+0] |
179 | Hetero N basic no H |
[nX3H0+0] |
180 | Hetero N nonbasic |
[nX2,nX3+] |
181 | Hetero O |
[o] |
182 | Hetero S |
[sX2] |
183 | Heteroaromatic |
[a;!c] |
184 | Nitrite |
[NX2](=[OX1])[O;$([X2]),$([X1-])] |
185 | Thionitrite |
[SX2][NX2]=[OX1] |
186 | Nitrate |
[$([NX3](=[OX1])(=[OX1])[O;$([X2]),$([X1-])]),$([NX3+]([OX1-])(=[OX1])[O;$([X2]),$([X1-])])] |
187 | Nitro |
[$([NX3](=O)=O),$([NX3+](=O)[O-])][!#8] |
188 | Nitroso |
[NX2](=[OX1])[!#7;!#8] |
189 | Azide |
[NX1]~[NX2]~[NX2,NX1] |
190 | Acylazide |
[CX3](=[OX1])[NX2]~[NX2]~[NX1] |
191 | Diazo |
[$([#6]=[NX2+]=[NX1-]),$([#6-]-[NX2+]#[NX1])] |
192 | Diazonium |
[#6][NX2+]#[NX1] |
193 | Nitrosamine |
[#7;!$(N*=O)][NX2]=[OX1] |
194 | Nitrosamide |
[NX2](=[OX1])N-*=O |
195 | N-Oxide |
[$([#7+][OX1-]),$([#7v5]=[OX1]);!$([#7](~[O])~[O]);!$([#7]=[#7])] |
196 | Hydrazine |
[NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])] |
197 | Hydrazone |
[NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][NX2]=[#6] |
198 | Hydroxylamine |
[NX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6]);!$(NC=[O,N,S])][OX2;$([H1]),$(O[#6;!$(C=[N,O,S])])] |
199 | Sulfon |
[$([SX4](=[OX1])(=[OX1])([#6])[#6]),$([SX4+2]([OX1-])([OX1-])([#6])[#6])] |
200 | Sulfoxide |
[$([SX3](=[OX1])([#6])[#6]),$([SX3+]([OX1-])([#6])[#6])] |
201 | Sulfonium |
[S+;!$([S]~[!#6]);!$([S]*~[#7,#8,#15,#16])] |
202 | Sulfuric acid |
[SX4](=[OX1])(=[OX1])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] |
203 | Sulfuric monoester |
[SX4](=[OX1])(=[OX1])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] |
204 | Sulfuric diester |
[SX4](=[OX1])(=[OX1])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] |
205 | Sulfuric monoamide |
[SX4](=[OX1])(=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[$([OX2H]),$([OX1-])] |
206 | Sulfuric diamide |
[SX4](=[OX1])(=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
207 | Sulfuric esteramide |
[SX4](=[OX1])(=[OX1])([#7X3][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] |
208 | Sulfuric derivative |
[SX4D4](=[!#6])(=[!#6])([!#6])[!#6] |
209 | Sulfonic acid |
[SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[$([OX2H]),$([OX1-])] |
210 | Sulfonamide |
[SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
211 | Sulfonic ester |
[SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[OX2][#6;!$(C=[O,N,S])] |
212 | Sulfonic halide |
[SX4;$([H1]),$([H0][#6])](=[OX1])(=[OX1])[FX1,ClX1,BrX1,IX1] |
213 | Sulfonic derivative |
[SX4;$([H1]),$([H0][#6])](=[!#6])(=[!#6])[!#6] |
214 | Sulfinic acid |
[SX3;$([H1]),$([H0][#6])](=[OX1])[$([OX2H]),$([OX1-])] |
215 | Sulfinic amide |
[SX3;$([H1]),$([H0][#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
216 | Sulfinic ester |
[SX3;$([H1]),$([H0][#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])] |
217 | Sulfinic halide |
[SX3;$([H1]),$([H0][#6])](=[OX1])[FX1,ClX1,BrX1,IX1] |
218 | Sulfinic derivative |
[SX3;$([H1]),$([H0][#6])](=[!#6])[!#6] |
219 | Sulfenic acid |
[SX2;$([H1]),$([H0][#6])][$([OX2H]),$([OX1-])] |
220 | Sulfenic amide |
[SX2;$([H1]),$([H0][#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
221 | Sulfenic ester |
[SX2;$([H1]),$([H0][#6])][OX2][#6;!$(C=[O,N,S])] |
222 | Sulfenic halide |
[SX2;$([H1]),$([H0][#6])][FX1,ClX1,BrX1,IX1] |
223 | Sulfenic derivative |
[SX2;$([H1]),$([H0][#6])][!#6] |
224 | Phosphine |
[PX3;$([H3]),$([H2][#6]),$([H1]([#6])[#6]),$([H0]([#6])([#6])[#6])] |
225 | Phosphine oxide |
[PX4;$([H3]=[OX1]),$([H2](=[OX1])[#6]),$([H1](=[OX1])([#6])[#6]),$([H0](=[OX1])([#6])([#6])[#6])] |
226 | Phosphonium |
[P+;!$([P]~[!#6]);!$([P]*~[#7,#8,#15,#16])] |
227 | Phosphorylen |
[PX4;$([H3]=[CX3]),$([H2](=[CX3])[#6]),$([H1](=[CX3])([#6])[#6]),$([H0](=[CX3])([#6])([#6])[#6])] |
228 | Phosphonic acid |
[PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] |
229 | Phosphonic monoester |
[PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] |
230 | Phosphonic diester |
[PX4;$([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] |
231 | Phosphonic monoamide |
[PX4;$([H1]),$([H0][#6])](=[OX1])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
232 | Phosphonic diamide |
[PX4;$([H1]),$([H0][#6])](=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
233 | Phosphonic esteramide |
[PX4;$([H1]),$([H0][#6])](=[OX1])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
234 | Phosphonic acid derivative |
[PX4;$([H1]),$([H0][#6])](=[!#6])([!#6])[!#6] |
235 | Phosphoric acid |
[PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] |
236 | Phosphoric monoester |
[PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] |
237 | Phosphoric diester |
[PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] |
238 | Phosphoric triester |
[PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] |
239 | Phosphoric monoamide |
[PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
240 | Phosphoric diamide |
[PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
241 | Phosphoric triamide |
[PX4D4](=[OX1])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
242 | Phosphoric monoestermonoamide |
[PX4D4](=[OX1])([$([OX2H]),$([OX1-])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
243 | Phosphoric diestermonoamide |
[PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
244 | Phosphoric monoesterdiamide |
[PX4D4](=[OX1])([OX2][#6;!$(C=[O,N,S])])([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
245 | Phosphoric acid derivative |
[PX4D4](=[!#6])([!#6])([!#6])[!#6] |
246 | Phosphinic acid |
[PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[$([OX2H]),$([OX1-])] |
247 | Phosphinic ester |
[PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[OX2][#6;!$(C=[O,N,S])] |
248 | Phosphinic amide |
[PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
249 | Phosphinic acid derivative |
[PX4;$([H2]),$([H1][#6]),$([H0]([#6])[#6])](=[!#6])[!#6] |
250 | Phosphonous acid |
[PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[$([OX2H]),$([OX1-])] |
251 | Phosphonous monoester |
[PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[OX2][#6;!$(C=[O,N,S])] |
252 | Phosphonous diester |
[PX3;$([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[OX2][#6;!$(C=[O,N,S])] |
253 | Phosphonous monoamide |
[PX3;$([H1]),$([H0][#6])]([$([OX2H]),$([OX1-])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
254 | Phosphonous diamide |
[PX3;$([H1]),$([H0][#6])]([#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
255 | Phosphonous esteramide |
[PX3;$([H1]),$([H0][#6])]([OX2][#6;!$(C=[O,N,S])])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
256 | Phosphonous derivatives |
[PX3;$([D2]),$([D3][#6])]([!#6])[!#6] |
257 | Phosphinous acid |
[PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][$([OX2H]),$([OX1-])] |
258 | Phosphinous ester |
[PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][OX2][#6;!$(C=[O,N,S])] |
259 | Phosphinous amide |
[PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
260 | Phosphinous derivatives |
[PX3;$([H2]),$([H1][#6]),$([H0]([#6])[#6])][!#6] |
261 | Quart silane |
[SiX4]([#6])([#6])([#6])[#6] |
262 | Non-quart silane |
[SiX4;$([H1]([#6])([#6])[#6]),$([H2]([#6])[#6]),$([H3][#6]),$([H4])] |
263 | Silylmonohalide |
[SiX4]([FX1,ClX1,BrX1,IX1])([#6])([#6])[#6] |
264 | Het trialkylsilane |
[SiX4]([!#6])([#6])([#6])[#6] |
265 | Dihet dialkylsilane |
[SiX4]([!#6])([!#6])([#6])[#6] |
266 | Trihet alkylsilane |
[SiX4]([!#6])([!#6])([!#6])[#6] |
267 | Silicic acid derivative |
[SiX4]([!#6])([!#6])([!#6])[!#6] |
268 | Trialkylborane |
[BX3]([#6])([#6])[#6] |
269 | Boric acid derivatives |
[BX3]([!#6])([!#6])[!#6] |
270 | Boronic acid derivative |
[BX3]([!#6])([!#6])[!#6] |
271 | Borohydride |
[BH1,BH2,BH3,BH4] |
272 | Quaternary boron |
[BX4] |
273 | Aromatic |
a |
274 | Heterocyclic |
[!#6;!R0] |
275 | Epoxide |
[OX2r3]1[#6r3][#6r3]1 |
276 | NH aziridine |
[NX3H1r3]1[#6r3][#6r3]1 |
277 | Spiro |
[D4R;$(*(@*)(@*)(@*)@*)] |
278 | Annelated rings |
[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])] |
279 | Bridged rings |
[R;$(*(@*)(@*)@*);!$([D4R;$(*(@*)(@*)(@*)@*)]);!$([R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])]@[R;$(*(@*)(@*)@*);!$([R2;$(*(@*)(@*)(@*)@*)])])] |
280 | Sugar pattern 1 |
[OX2;$([r5]1@C@C@C(O)@C1),$([r6]1@C@C@C(O)@C(O)@C1)] |
281 | Sugar pattern 2 |
[OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)] |
282 | Sugar pattern combi |
[OX2;$([r5]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C1),$([r6]1@C(!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C(O)@C(O)@C1)] |
283 | Sugar pattern 2 reducing |
[OX2;$([r5]1@C(!@[OX2H1])@C@C@C1),$([r6]1@C(!@[OX2H1])@C@C@C@C1)] |
284 | Sugar pattern 2 alpha |
[OX2;$([r5]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)] |
285 | Sugar pattern 2 beta |
[OX2;$([r5]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C1),$([r6]1@[C@](!@[OX2,NX3,SX2,FX1,ClX1,BrX1,IX1])@C@C@C@C1)] |
286 | Conjugated double bond |
*=*[*]=,#,:[*] |
287 | Conjugated tripple bond |
*#*[*]=,#,:[*] |
288 | Cis double bond |
*/[D2]=[D2]/* |
289 | Trans double bond |
*/[D2]=[D2]/* |
290 | Mixed anhydrides |
[$(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))][#8X2][$(*=O),$([#16,#14,#5]),$([#7]([#6]=[OX1]))] |
291 | Halogen on hetero |
[FX1,ClX1,BrX1,IX1][!#6] |
292 | Halogen multi subst |
[F,Cl,Br,I;!$([X1]);!$([X0-])] |
293 | Trifluoromethyl |
[FX1][CX4;!$([H0][Cl,Br,I]);!$([F][C]([F])([F])[F])]([FX1])([FX1]) |
294 | C ONS bond |
[#6]~[#7,#8,#16] |
295 | Charged |
[!+0] |
296 | Anion |
[-1,-2,-3,-4,-5,-6,-7] |
297 | Kation |
[+1,+2,+3,+4,+5,+6,+7] |
298 | Salt |
([-1,-2,-3,-4,-5,-6,-7]).([+1,+2,+3,+4,+5,+6,+7]) |
299 | 1,3-Tautomerizable |
[$([#7X2,OX1,SX1]=*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=*),$([#7X3,OX2,SX2;!H0]*:n)] |
300 | 1,5-Tautomerizable |
[$([#7X2,OX1,SX1]=,:**=,:*[!H0;!$([a;!n])]),$([#7X3,OX2,SX2;!H0]*=**=*),$([#7X3,OX2,SX2;!H0]*=,:**:n)] |
301 | Rotatable bond |
[!$(*#*)&!D1]-!@[!$(*#*)&!D1] |
302 | Michael acceptor |
[CX3]=[CX3][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-])] |
303 | Dicarbodiazene |
[CX3](=[OX1])[NX2]=[NX2][CX3](=[OX1]) |
304 | CH-acidic |
[$([CX4;!$([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])][$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])]),$([CX4;!$([H0])]1[CX3]=[CX3][CX3]=[CX3]1)] |
305 | CH-acidic strong |
[CX4;!$([H0]);!$(C[!#6;!$([P,S]=O);!$(N(~O)~O)])]([$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])])[$([CX3]=[O,N,S]),$(C#[N]),$([S,P]=[OX1]),$([NX3]=O),$([NX3+](=O)[O-]);!$(*[S,O,N;H1,H2]);!$([*+0][S,O;X1-])] |
306 | Chiral center specified |
[$([*@](~*)(~*)(*)*),$([*@H](*)(*)*),$([*@](~*)(*)*),$([*@H](~*)~*)] |