Dataset/vocab.csv

,Functional grp name,SMARTS,Smiles
0,Acid halides,"[F,Cl,Br][CX3](=[OX1])[#1,*&!$([OH1])&!$([SH1])]",*C(*)=O
1,Acid azides,"[CX3](=[OX1])[$([NX2]=[NX2+]=[NX1-]),$(N=[NX2+]=N),$([NX2-]-[NX2+]#[NX1])]",*C=O
2,Sulphonyl halides,"[#6][Sv6X4](=[OX1])(=[OX1])[Cl,Br]",*S(C)(=O)=O
3,Sulphonyl azides,"[Sv6X4](=[OX1])(=[OX1])[$([NX2]=[NX2+]=[NX1-]),$([NX2]=[NX2+]=N)]",*S(=O)=O
4,Acid anhydrides,[CX3](=[OX1])[OX2][CX3](=[OX1]),O=COC=O
5,Diacyl peroxides,[CX3](=[OX1])[OX2][OX2][CX3](=[OX1]),O=COOC=O
6,Phenyl esters,[cR1]1([OX2][CX3](=[OX1])[#6])[cR1][cR1][cR1][cR1][cR1]1,CC(=O)Oc1ccccc1
7,Isocyanates,[NX2]=[CX2]=[OX1],N=C=O
8,β-Lactams,[NX3]1[CX4][CX4][CX3]1(=[OX1]),O=C1CCN1
9,Thioesters,[CX3](=[SX1])[SX2],SC=S
10,Haloalkanes,"[CX4][Cl,Br,I]",*C
11,Dialkylsulfates/ sulfonates,"[$([#6][OX2][Sv6X4](=[OX1])(=[OX1])[OX2][#6]),$([#6][Sv6X4](=[OX1])(=[OX1])[OX2][#6])]",*
12,N-Trihalomethyl imides,"[CX3](=[OX1])[NX3]([CX4]([Cl,Br,I])([Cl,Br,I])[Cl,Br,I])[CX3](=[OX1])",*C(*)(*)N(C=O)C=O
13,Quinones,"[$([#6X3]1=,:[#6X3]-,:[#6X3](=[OX1])-,:[#6X3]=,:[#6X3]-,:[#6X3]1(=[OX1])),$([#6X3]1(=[OX1])-,:[#6X3](=[OX1])-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]1)]",*
14,Hydroquinones and O-alkyl precursors,"[#1,CX4][OX2][cR1]1[cR1][cR1][cR1]([OX2][#1,CX4])[cR1][cR1]1",*Oc1ccc(O*)cc1
15,Catechols and O-alkyl precursors,"[#1,CX4][OX2][cR1]1[cR1]([OX2][#1,CX4])[cR1][cR1][cR1][cR1]1",*Oc1ccccc1O*
16,"α, β-Unsaturated aldehydes, amides, esters and ketones","[$([CX3]([#6,$([NX3]([CX3]=[OX1])([#6])[#6]),$([OX2]([CX3]=[OX1])[#6]);!$([OH][CX3]=[OX1]);!$([O-][CX3]=[OX1])])(=[OX1])[CX3]([#6,#1])=[CX3]([!a])([!a])),$([CX3H1](=[OX1])[CX3]([#6,#1])=[CX3])]",*
17,"Precursors of α, β-unsaturated aldehydes, amides, esters and ketones (1)","[$([CX4]([OX2])([OX2])([#6,#7,#8])[CX3]([#6,#1])=[CX3]([!a])([!a])),$([CX4H1]([OX2])([OX2])[CX3]([#6,#1])=[CX3])]",*
18,"1,3-Diketones","[CX4,a!r0][CX3](=[OX1])[CH2][CX3](=[OX1])[CX4,a!r0]",*C(=O)[CH2]C(*)=O
19,Aldehydes,"[CX3]([H])(=[OX1])[#1,CX4,a!r0]",*C([H])=O
20,Ketones,"[CX4,a!r0][CX3](=[OX1])[CX4,a!r0]",*C(*)=O
21,Formaldehyde donors,"[$([NX3][CH2][NX3]),$([NX3][CH2][OX2]),$([CX4]([F,Cl,Br,I])([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])])[CH2][OH1])]",*
22,Precursors of aldehydes and ketones,"[CX4]([OX2])([OX2])([CX4,a!r0])[CX4,a!r0]",*C(*)(O)O
23,Enol precursor of aldehydes and ketones,"[CX3]=[CX3]([#6,#1])[OX2]",*C(=C)O
24,Aromatic primary and secondary amines,"[a!r0][$([NX3H2]),$([NX3H1][CX4,a!r0])]",**
25,N-Haloimides,"[CX3](=[OX1])[NX3]([Cl,Br])[CX3](=[OX1])",*N(C=O)C=O
26,N-Chloro-sulfonamides,[Sv6X4](=[OX1])(=[OX1])[NX3H1]Cl,O=S(=O)[NH]Cl
27,Disullides,"[CX4,a!r0][SX2][SX2][CX4,a!r0]",*SS*
28,Phenyl carbonates,"c1ccccc1[OX2][CX3](=[OX1])[OX2][CX4,a!r0]",*OC(=O)Oc1ccccc1
29,Epoxides,[CX4]1[CX4][OX2]1,C1CO1
30,1.2-Dicarbonyls,"[CX4,a!r0][CX3](=[OX1])[CX3](=[OX1])[#1,CX4,a!r0]",*C(=O)C(*)=O
31,Thiazolones,"[$([SX2]1[CX3]([CX4,a!r0])=[CX3]([CX4,a!r0])[CX3](=[OX1])[NX3]1([CX4,a!r0])),$([sX2]1[cX3]([CX4,a!r0])[cX3]([CX4,a!r0])[cX3](=[OX1])[nX3]1([CX4,a!r0]))]",*
32,"1, 2-Diamines","[CX4,a!r0][NX3H1][CX4][CX4][NX3H1][CX4,a!r0]",*[NH]CC[NH]*
33,Quaternary ammonium cation,"[NX4+]([CX4,a!r0])([CX4,a!r0])([CX4,a!r0])[CX4,a!r0]",*[N+](*)(*)*
34,Activated N-heterocycle halides,"[$(n1c([F,Cl])ncnc1),$(n1c([F,Cl])ccnc1),$(n1c([F,Cl])nccc1)]",*
35,Aromatic sulphuric acids and salts,"[a!r0][Sv4X3](=[OX1])[$([OH]),$([O-])]",*S(*)=O
36,Iso(thio)cyanates,"[NX2]=[CX2]=[OX1,SX1]",*=C=N
37,Acid imides,"[NX3]1([#1,#6])[CX3](=[OX1])[CX3]([!R])=[CX3]([!R])[CX3]1(=[OX1])",*C1=C(*)C(=O)N(*)C1=O
38,Activated N-heterocycles,"[$(n1c([F,Cl,$([CX2]#[NX1])])nccc1),$(n1cnccc1([F,Cl,$([CX2]#[NX1])])),$(n1cncnc1([F,Cl,$([CX2]#[NX1])]))]",*
39,Dialkyl sulfonates,[CX4][Sv6X4](=[OX1])(=[OX1])[OX2][CX4],COS(C)(=O)=O
40,Dialkyl sulfates,[CX4][OX2][Sv6X4](=[OX1])(=[OX1])[OX2][CX4],COS(=O)(=O)OC
41,Ring strained amides,[NX3H1]1[CX4][CX4][CX3]1(=[OX1]),O=C1CC[NH]1
42,Aldehydes and precursors,"[$([#1,#6;!$(C=C);!$(C#C)][CX3]([H])(=[OX1])),$([CX4;H1]([OX2])[OX2])]",*
43,"α, β-Unsaturated carbonyls","[CX3]=[CX3][CX3](=[OX1])[$([OX2]([CX3]=[OX1])[!#1]),$([#1][CX3]=[OX1]),$([NX3H2]([CX3]=[OX1])),$([NX3]([CX3]=[OX1])),$([CX4][CX3]=[OX1])]",*C(=O)C=C
44,Hydroquinones,[OH1]c1ccc([OH1])cc1,[OH]c1ccc([OH])cc1
45,Catechols,[OH1]c1c([OH1])cccc1,[OH]c1ccccc1[OH]
46,Resorcinols,[OH1]c1cc([OH1])ccc1,[OH]c1cccc([OH])c1
47,O-Alkyl hydroquinones precursors,[OH1]c1ccc([OX2][CX4])cc1,COc1ccc([OH])cc1
48,O-Alkyl resorcinols precursors,[OH1]c1cc([OX2][CX4])ccc1,COc1cccc([OH])c1
49,O-Alkyl catechols precursors,[OH1]c1c([OX2][CX4])cccc1,COc1ccccc1[OH]
50,Thiols,[#16X2H1],[SH]
51,Disulfides,*[#16X2][#16X2]*,*SS*
52,Diaryl peroxides,[a!r0][CX3](=[OX1])[OX2][OX2][CX3](=[OX1])[a!r0],*C(=O)OOC(*)=O
53,Arylacyl peroxides,[a!r0][CX3](=[OX1])[OX2][OX2][CX3](=[OX1])[A],*C(=O)OOC(*)=O
54,Haloamides,"[#6][CX3](=[OX1])[NX3]([F,Cl,Br,I])[#6]",*N(C)C(C)=O
55,Hydroperoxides and precursors,[#6][OX2][OX2][OH1],COO[OH]
56,"1,2-Dihydroxy aromatic compounds",[OH1]aa[OH1],[OH]*:*[OH]
57,"1,4-Dihydroxy aromatic compounds",[OH1]aaaa[OH1],[OH]*:*:*:*[OH]
58,2 or 4-Hydroxysubstituted alkylphenyl ether,"[$(c1c([OX2][CX4])c([OH1])ccc1),$(c1c([OX2][CX4])ccc([OH1])c1)]",*
59,Aromatic amines,"[a!r0][$([NX3H2]),$([NX3H1][#6])]",**
60,Aromatic amines precursors,"[$([a!r0][NH1][CX3](=[OX1])),$(c1c([NX2]=[NX2][a!r0])ccc([$([NX3]([CX4])([CX4])),$([NX3H1][CX4]),$([NH2]),$([OH1])])c1)]",*
61,Alkyl or aryl sylfonyl halides,"[CX4,a!r0][Sv6X4](=[OX1])(=[OX1])[F,Cl,Br,I]",*S(*)(=O)=O
62,Sulfonamides,"c1c([Sv6X4](=[OX1])(=[OX1])[NX3H1][$([#1]),$([CX4]),$([a!r0])])ccc([NX3H2])c1",*[NH]S(=O)(=O)c1ccc([NH2])cc1
63,Dithiocarbamates,[SX2][CX3](=[SX1])[NX3],NC(S)=S
64,Hydrazines,"[#6&!$([CX3]=[OX1,SX1,NX2])][NX3H1][NX3H2,$([NX3H1][#6&!$([CX3]=[OX1,SX1,NX2])])]",*[NH]C
65,Aromatic nitro (general),"[a!r0][$([NX3+](=[OX1])([O-])),$([NX3](=O)=O)]",**
66,Aromatic amine (general),[a!r0][NX3H2],*[NH2]
67,Three-membered heterocycles (general),"[NX3H1,SX2,OX2]1[CX4][CX4]1",*1CC1
68,Nitroso (general),[NX2]=[OX1],N=O
69,Unsubstituted heteroatom-bonded heteroatom (general),"[$([NX3H2]-[#7]),$([NX3H2]-[#8]),$([OX2H1]-[#7]),$([OX2H1]-[#8])]",*
70,Azo-type (general),[NX2]=[NX2],N=N
71,Aliphatic halide (general),"[CX4][Cl,Br,I]",*C
72,Polycyclic aromatic system (general),"[$([aR3]),$([$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))])]",*
73,Aromatic nitroso (specific),[a!r0][NX2]=[OX1],*N=O
74,Alkyl nitrite (specific),[OX1]=[NX2][OX2][CX4],CON=O
75,Nitrosamine (specific),"[OX1]=[NX2][NX3]([#6,#1])[#6,#1]",*N(*)N=O
76,Epoxide (specific),[CX4]1[OX2][CX4]1,C1CO1
77,Aziridine (specific),[CX4]1[NX3H1][CX4]1,C1C[NH]1
78,Azide (specific),"[$([NX2]=[NX2+]=[NX1-]),$(N=[NX2+]=N),$([NX2-]-[NX2+]#[NX1])]",*
79,Diazo (specific),"[$([#6]=[NX2+]=N),$([#6]=[NX2]=[NX1]),$([#6]=[NX2+]=[NX1-]),$([#6]-[NX2+]#[NX1]),$([#6-]-[NX2+]#[NX1])]",*
80,Triazene (specific),[NX3!R][NX2!R]=[NX2!R],NN=N
81,Aromatic hydroxylamine (specific),[a!r0][NX3H1][OH1],*[NH][OH]
82,Aliphatic halide (specific),"[Cl,Br,I][$([CX4]);!$([CX3](=[OX1,SX1,NX2]));!$([CH2][CH2][SX2,NX3])]",**
83,Carboxylic acid halide (specific),"[Cl,Br,I][CX3](=[OX1])[#1,*&!$([OH1])&!$([SH1])]",*C(*)=O
84,Nitrogen and sulphur mustard (specific),"[Cl,Br,I][CH2][CH2][SX2,NX3]",*[CH2][CH2]*
85,Bay-region in polycyclic aromatic hydrocarbons (specific),[cR1H1]1[cR1H1][cR1][cR1][cR2]2[cR2]1[cR2]3[cR2]([cR1][cR1]2)[cR1][cR1][cR1H1][cR1H1]3,c1cc2ccc3cc[cH][cH]c3c2[cH][cH]1
86,K-region in polycyclic aromatic hydrocarbons (specific),[cR1]1[cR1][cR1][cR1H1][cR2]2[cR2]1[cR2]3c([cR1H1][cR1H1]2)[cR1H1][cR1][cR1][cR1]3,c1c[cH]c2[cH][cH]c3[cH]cccc3c2c1
87,Sulfonate-bonded carbon atom (additional),[CX4][Sv6X4](=[OX1])(=[OX1])[OX2],CS(O)(=O)=O
88,"α, β-Unsaturated aldehyde (additional)",[CX3]=[CX3][CX3;H1]=[OX1],C=CC=O
89,Aliphatic N-nitro (additional),"[NX3][$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1][O-]))]",*N
90,Diazonium (additional),"[$([a!r0][NX2+]#[NX1]),$([a!r0][NX2]#[NX1])]",*
91,β-Propiolactone (additional),[OX2]1[CX4][CX4][CX3]1(=[OX1]),O=C1CCO1
92,"α,β-Unsaturated alkoxy (additional)",[CX4][OX2][CX3H1]=[CX3H1],CO[CH]=[CH]
93,1-Aryl-2-monoalkyl hydrazine (additional),[a!r0][NX3H1]-[NX3H1][CX4],*[NH][NH]C
94,Aromatic methylamine (additional),[a!r0][NX3;H1][CH3],*N[CH3]
95,Aromatic hydroxylamine ester (additional),[a!r0][NH][OX2][CX3](=[OX1]),*[NH]OC=O
96,Polycyclic planar system (additional),[*R1]1[*R2]2=[*R1][*R1]=[*R1][*R1]=[*R2]2[*R1][*R2]3=[*R1][*R1]=[*R1][*R1]=[*R2]13,*1*2=**=**=*2**2=**=**=*12
97,Acyl halides,"[Br,Cl,F,I][CX3](=[OX1])[#1,*&!$([OH1])&!$([SH1])]",*C(*)=O
98,N-Methylol derivatives,[OX2;H1][CH2][NX3],N[CH2]O
99,Monohaloalkene,"[CX3]([CX4,#1])([F,Cl,Br,I])=[CX3]([CX4,#1])[!F!Cl!Br!I]",*C(*)=C(*)*
100,S or N mustard,"[F,Cl,Br,I][CH2][CH2][NX3,SX2][CH2][CH2][F,Cl,Br,I]",*[CH2][CH2]*[CH2][CH2]*
101,Propiolactones or propiosultones,"[$([OX2]1[CX4][CX4][CX3]1(=[OX1])),$([CX4]1[CX4][CX4][Sv6;X4](=[OX1])(=[OX1])[OX2]1)]",*
102,Epoxides and aziridines,"[CX4]1[OX2,NX3][CX4]1",*1CC1
103,Aliphatic halogens,"[CX4;!H0][Br,Cl,I]",*C
104,Alkyl nitrite,[OX1]=[NX2][OX2][CX4],CON=O
105,Simple aldehyde,"[CX3]([H])(=[OX1])[#1,#6&!$([CX3]=[CX3])]",*C([H])=O
106,Hydrazine,[NX3;!$([NX3](=[OX1])=[OX1]);!$([NX3+](=[OX1])[O-])][NX3;!$([NX3](=[OX1])=[OX1]);!$([NX3+](=[OX1])[O-])],NN
107,Aliphatic azo and azoxy,"[$([C,#1][NX2]=[NX2][C,#1]),$([CX3]=[NX2+]=N),$([CX3]=[NX2+]=[NX1-]),$([CX3-][NX2+]#[NX1]),$([CX3][NX2]#[NX1]),$(C[NX2]=N(=O)[*]),$(C[NX2]=[N+]([O-])[*])]",*
108,Isocyanate and isothiocyanate groups,"[NX2]=[CX2]=[OX1,Sv2X1]",*=C=N
109,Alkyl carbamate   and  thiocarbamate,"[NX3]([C,#1])([C,#1])[CX3](=[OX1,Sv2X1])[OX2,Sv2X2]C",*N(*)C(=*)*C
110,Thiocarbonyl,"[$([NX3][CX3](=[Sv2X1])[NX3]),$([CX3;!$(C[OH]);!$(C[SH]);!$(C[O-]);!$(C[S-]);!$(CO[#6])](=[Sv2X1])[NX3])]",*
111,Heterocyclic polycyclic aromatic hydrocarbons,"[$([aR3].[n,o,s]),$([$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[n,o,s])]",*
112,Alkyl and aryl N-nitroso groups,[#6][NX3][NX2]=[OX1],CNN=O
113,Azide and triazene groups,"[$([NX2!R]=[NX2!R][NX3!R]),$([NX2]=[NX2+]=[NX1-]),$([NX2]=[NX2+]=N)]",*
114,Aliphatic N-nitro group,"[NX3]([#1,C])([#1,C])[$([NX3+](=[OX1])[O-]),$([NX3](=O)=O)]",*N(*)*
115,"α, β-Unsaturated aliphatic alkoxy group",C[CX3;H1]=[CX3;H1][OX2][#6],CC=COC
116,Aromatic nitroso group,[a!r0][NX2]=[OX1],*N=O
117,Aromatic ring N-oxide,[O-][N+]1=CC=CC=C1,[O-][N+]1=CC=CC=C1
118,Coumarins and furocoumarins,"[$(c1cccc2c1oc(=O)cc2),$(C1=CC(=O)OC2=CC=CC=C12),$(C1=CC(=O)Oc2ccccc12)]",*
119,Halogenated benzene,"c1ccccc1[$([Br,Cl,F,I]);!$([Br,Cl,F,I]aa[Br,Cl,F,I]);!$([Br,Cl,F,I]aaa[Br,Cl,F,I]);!$([Br,Cl,F,I]aa([OH])a([OH])a[OH]);!$([Br,Cl,F,I]aaa([OH])a([OH])a[OH]);!$([Br,Cl,F,I]aa([OH])a([OH])aa[OH])]",*c1ccccc1
120,Halogenated PAH,"[Br,Cl,F,I][$([cR1]1[cR1][cR1][cR1][cR1][cR1]1-[cR1]2[cR1][cR1][cR1][cR1][cR1]2),$([cR1]1[cR1][cR1][cR1][cR2]2[cR2]1[cR1][cR1][cR1][cR1]2)]",**
121,Halogenated dibenzodioxins,"[OR1]1[CR2]2=[CR1][CR1]=[CR1][CR1]=[CR2]2[OR1][CR2]3=[CR1][CR1]([F,Cl,Br,I])=[CR1][CR1]=[CR2]13",*C1=CC=C2OC3=CC=CC=C3OC2=C1
122,Primary and secondary aromatic amines,"[$([a!r0][NX3;H2]),$([a!r0][NX3;H1][CH3]),$([a!r0][NX3;H1][CH2][CH3])]",*
123,Tertiary aromatic amines,"a[NX3]([$([CH3]),$([CH2][CH3])])[$([CH3]),$([CH2][CH3])]",*N(*)*
124,Secondary aromatic acetamides and formamides,"[$([a!r0][NX3;H1][CX3;H1](=[OX1])),$([a!r0][NX3;H1][CX3](=[OX1])[CH3])]",*
125,Nitroarenes,"[a!r0][$([NX3+](=[OX1])[O-]),$([NX3](=O)(=O))]",**
126,Nitrosoarenes,[a!r0][NX2]=[OX1],*N=O
127,Arylhydroxylamines,"[a!r0][NX3;H1][OX2][#1,#6]",*NO*
128,N-Nitroso-N-dialkylamines,[NX3]([CX4])([CX4])[NX2]=[OX1],CN(C)N=O
129,N-Nitroso-N-alkylamides,"[CX4,a!r0][CX3](=[OX1])[NX3]([CX4])[NX2]=[OX1]",*C(=O)N(C)N=O
130,N-Nitroso-N-alkylureas,"[OX1]=[NX2][NX3]([CX4])[CX3](=[OX1])[NX3H1][CX4,a!r0]",*[NH]C(=O)N(C)N=O
131,N-Nitroso-N-alkylcarbamates (aka urethanes),"[OX1]=[NX2][NX3]([CX4])[CX3](=[OX1])[OX2][CX4,a!r0]",*OC(=O)N(C)N=O
132,N-Nitroso-N-alkylnitriles,[OX1]=[NX2][NX3]([CX4])[CX2]#[NX1],CN(C#N)N=O
133,N-Nitroso-N-hydroxylamines,[OX1]=[NX2][NX3]([OH1])[#6],CN([OH])N=O
134,Benzylic halides,"[a!r0][CH2][Cl,Br,I]",*[CH2]*
135,Oxiranes and aziridines,"[CX4]1[OX2,NX3][CX4]1",*1CC1
136,Propiolactones,[OX2]1[CX4][CX4][CX3]1(=[OX1]),O=C1CCO1
137,Alkyl esters of sulfonic and sulphuric acids,"[$([CX4,a!r0][Sv6X4](=[OX1])(=[OX1])[OX2][$([CH3]),$([CH2][CH3])]),$([CX4,a!r0][OX2][Sv6X4](=[OX1])(=[OX1])[OX2][$([CH3]),$([CH2][CH3])])]",*
138,Alkyl esters of phosphonic and phosphoric acids,"[$([CX4,a!r0][Pv5X4](=[OX1])([OX2][$([CH3]),$([CH2][CH3])])[OX2][$([CH3]),$([CH2][CH3])]),$([CX4,#1][OX2][Pv5X4](=[OX1])([OX2][CX4,#1])[OX2][$([CH3]),$([CH2][CH3])])]",*
139,Mixed alkyl esters of thiophosphoric acid,"[CX4][OX2][Pv5X4](=[SX1])([OX2][CX4,#1])[OX2][$([CH3]),$([CH2][CH3])]",*OP(=S)(O*)OC
140,Haloethylamines,"[NX3]([#1,#6])([#1,#6])[CH2][CH2][Cl,Br,I,F]",*[CH2][CH2]N(*)*
141,Haloalkylethers,"[$([#6][OX2][CH2][CH2][Cl,Br,I]),$([#6][OX2][CH2][Cl,Br,I])]",*
142,α-Halocarbonyl or a-halohydroxy,"[$([CX3](=[OX1])[CH2][Cl,Br,I]),$([CX4!H0]([OH1])[CH2][Cl,Br,I])]",*
143,Haloamines,"[#6][NX3]([#6])[Cl,Br,I,F]",*N(C)C
144,Allylic halides and alkoxides,"[CX3]=[CX3][CH2][$([Cl,Br,I]),$([OX2])]",*[CH2]C=C
145,Halogenated methanes,"[CX4]([H,F,Cl,Br,I])([H,F,Cl,Br,I])([H,F,Cl,Br,I])[F,Cl,Br,I]",*C(*)(*)*
146,Vinyl halides,"[CX3]=[CX3H1][Cl,Br,I]",*[CH]=C
147,Isocyanate,[NX2]=[CX2]=[OX1],N=C=O
148,Isothiocyanate,[NX2]=[CX2]=[SX1],N=C=S
149,Alkyl esters of phosphonic or sulphonic acids,"[$([CX4,a][Sv6X4](=[OX1])(=[OX1])[OX2][CX4]),$([CX4,a][Pv5X4](=[OX1])([OX2][#1,CX4])[OX2][CX4])]",*
150,Aromatic nitro groups,"[a!r0][$([NX3+](=[OX1])[O-]),$([NX3](=[OX1])=[OX1]);!$([NX3]a(a-[!#1])a-[!#1]);!$([NX3]aa-C(=[OX1])[OH])]",**
151,Aromatic rings N-oxides,[O-][N+]1=CC=CC=C1,[O-][N+]1=CC=CC=C1
152,Aromatic mono- and dialkylamino groups,"[a!r0][$([NX3H1][CH3]),$([NX3H1][CH2][CH3]),$([NX3]([CH3])[CH3]),$([NX3]([CH3])[CH2][CH3]),$([NX3]([CH2][CH3])[CH2][CH3]);!$([NX3]a(a-[!#1])a-[!#1]);!$([NX3]aa-C(=[OX1])[OH])]",**
153,Alkyl hydrazines,"[NX3]([CX4])([#1,CX4])[NX3]([#1,CX4])[#1,CX4]",*N(*)N(*)C
154,Alkyl aldehydes,"[$([CX3]([H])(=[OX1])[#1,CX4])&!$([CX3]([H])(=[OX1])[CX3]=[CX3])]",*
155,Monohaloalkenes,"[CX3]([CX4,#1])(Cl)=[CX3]([!F!Cl!Br!I])[CX4,#1]",*C(*)=C(*)Cl
156,"β-Haloethyl N, S - mustards","[F,Cl,Br,I][CH2][CH2][NX3,SX2][CH2][CH2][F,Cl,Br,I]",*[CH2][CH2]*[CH2][CH2]*
157,N-Chloroamines,[#6][NX3]([#6])Cl,CN(C)Cl
158,Propiolactones and propiosultones,"[$([OX2]1[CX4][CX4][CX3]1(=[OX1])),$([CX4]1[CX4][CX4][Sv6;X4](=[OX1])(=[OX1])[OX2]1)]",*
159,Aromatic and aliphatic aziridinyl derivatives,[CX4]1[NX3][CX4]1,C1CN1
160,Aromatic and aliphatic substituted primary alkyl halides,"[F,Cl,Br,I][CH2][CX4,a]",*[CH2]*
161,Derivatives of urethane (carbamates),[NX3][CX3](=[OX1])[OX2],NC(O)=O
162,Aliphatic and aromatic epoxides,"[$([CX4]1[OX2][CX4]1),$([#6]1=[#6][#8]1)]",*
163,Activated halo- or nitropyridines,"[$(c1([F,Cl,Br,I,$(N(=O)=O)])ncc([F,Cl,Br,I,$(N(=O)=O),$(C#N),$(C=O),$(C(F)(F)F),$(S=O)])cc1),$(c1([F,Cl,Br,I,$(N(=O)=O)])ncccc1([F,Cl,Br,I,$(N(=O)=O),$(C#N),$(C=O),$(C(F)(F)F),$(S=O)]))]",*
164,2-Halo- or 2-nitropyrimidines,"c1([F,Cl,Br,I,$(N(=O)=O)])ncccn1",*c1ncccn1
165,4-Halo- or 4-nitropyrimidines,"c1([F,Cl,Br,I,$(N(=O)=O)])ncncc1",*c1ccncn1
166,Activated 2-halo- or 2-nitropyrazines,"c1([F,Cl,Br,I,$(N(=O)=O)])ncc([F,Cl,Br,I,$(N(=O)=O),$(C#N),$(C=O),$(C(F)(F)F),$(S=O)])nc1",*c1cnc(*)cn1
167,Halo- or nitro s-triazines,"c1nc([F,Cl,Br,I,$(N(=O)=O)])ncn1",*c1ncncn1
168,Formaldehyde and thioformaldehyde,"[CH2]=[OX1,SX1]",*=C
169,Aliphatic aldehydes and thioaldehydes,"[CX4][CX3H1]=[OX1,SX1]",*=[CH]C
170,Aromatic aldehydes,[a][CX3H1]=[OX1],*[CH]=O
171,"α, β-Unsaturated carbonyl and thiocarbonyl compounds","C(C)(C)=CC=[OX1,SX1]",*=CC=C(C)C
172,"α, β-Unsaturated ketones and  thioketones","[C;!r5]([C;!r5])=[C;!r5][C;!r5](C)=[OX1,SX1;!r5]",*=C(C)C=CC
173,α-Diketones and α-dithiones,"[#6]C(=[OX1,SX1])C(=[OX1,SX1])[#6]",*=C(C)C(=*)C
174,β-Diketones and β-dithiones,"[#6]C(=[OX1,SX1])[CX4]C(=[OX1,SX1])[#6]",*=C(C)CC(=*)C
175,"C-Nitroso compounds,  iso(thio)cyanates, (thio)cyanate esters","[#6][$([NX2]=O),$(N=C=O),$(OC#N),$(SC#N),$(N=C=S)]",*C
176,Primary alkyl amines,[CH2][NH2],[CH2][NH2]
177,Tertiary alkyl amines,[CH2][NX3]([CH3])[CH3],[CH2]N([CH3])[CH3]
178,"α, β-Unsaturated alkoxy","[$(CC(C)=[CH][CH2][OH]),$(CC=C(C)[CH2][OH])]",*
179,Three-membered heterocycles derivatives,"[CH,CH2,CH3;!$([CH2]CC=[O,S])]([F,Cl,Br,I,$(OS(=O)(=O)[#6,#1]),$(OS(=O)(=O)O[#6,#1])])[#6]1[O,N,SX2][#6]1",**C1*C1
180,Lactones and their thio analogues,"C1C(=[O,S])[O,S][CH2,CH]1",*=C1**C1
181,Esters of aromatic and unsaturated alcohols and their thio analogues,"[$(C=C),$(C#C),a][CH2,CH][O,S][$([CH]=O),$([CH]=S),$(C(C)=O),$(C(C)=S)]",****
182,Aryloxy (arylthio) containing unsaturated compounds,"[$(C=C),$(C#C),a][CH2,CH][O,S][a]",****
183,Aliphatic N-(thio)nitroso compounds,"[CH2,CH3][NX3][NX2]=[O,S]",*NN=*
184,Anthracene and anthracene-containing compounds,c1ccc2cc3ccccc3cc2c1,c1ccc2cc3ccccc3cc2c1
185,Phenanthrene and phenanthrene-containing compounds,c1ccc2c(c1)ccc3ccccc23,c1ccc2c(c1)ccc1ccccc12
186,Activated alkene (Michael acceptor) (1),"[CH2,CH]=[CH][$(N(=[OX1])=[OX1]),$(C=O),$(C#N),$(S=O),$(C(=O)N),$(a)]",*[CH]=*
187,Activated alkene (Michael acceptor) (2),"[CH2]=C[$(N(=[OX1])=[OX1]),$(C=O),$(C#N),$(S=O),$(C(=O)N),$(a)]",*C=C
188,Activated alkene (Michael acceptor),"aC=C[$(N(=[OX1])=[OX1]),$(C=O),$(C#N),$(S=O),$(C(=O)N),$(a)]",*C=C*
189,Activated alkine,"C#C[$(N(=[OX1])=[OX1]),$(C=O),$(C#N),$(S=O),$(C(=O)N),$(a)]",*C#C
190,Activated conjugated dienes,"[CH2,CH]=[CH]C=C[$(N(=[OX1])=[OX1]),$(C=O),$(C#N),$(S=O),$(C(=O)N),$(a)]",*C=C[CH]=*
191,Alkenes containing a gem-dihalo-substituted terminal double bond,"C=C([F,Cl,Br,I])[F,Cl,Br,I]",*C(*)=C
192,Ortho-disubstituted benzenes,"c1c([O,NH2,NH])c([O,NH2,NH])ccc1",*c1ccccc1*
193,Para-disubstituted benzenes,"c1c(=[O,NH2,NH])ccc(=[O,NH2,NH])c1",*=c1ccc(=*)cc1
194,Haloanhydrides,"[F,Cl,Br,I][CX3](=[OX1])[#1,*&!$([OH1])&!$([SH1])]",*C(*)=O
195,Acylimidazoles,[#6][CX3](=[OX1])n1cncc1,CC(=O)n1ccnc1
196,Acylbenzotriazoles,[#6][CX3](=[OX1])n1nnc2ccccc12,CC(=O)n1nnc2ccccc21
197,Anhydrides and mixed anhydrides,[CX3](=[OX1])[OX2][CX3](=[OX1]),O=COC=O
198,Phosphorus halogen derivatives (1),"[Pv5X4](=[OX1])([F,Cl,Br,I])([#6])[#6]",*P(C)(C)=O
199,Phosphorus halogen derivatives (2),"[Pv5X4](=[OX1])([F,Cl,Br,I])([#8])[#6]",*P(C)(O)=O
200,Phosphorus halogen derivatives (3),"[Pv5X4](=[OX1])([F,Cl,Br,I])([#8])[#8]",*P(O)(O)=O
201,Phosphorus halogen derivatives (4),"[Pv5X4](=[OX1])([F,Cl,Br,I])([#7])[#6]",*P(C)(N)=O
202,Phosphorus halogen derivatives (5),"[Pv5X4]([F,Cl,Br,I])([#6])([#6])=[SX1]",*P(C)(C)=S
203,Phosphorus halogen derivatives (6),"[Pv5X4]([#8])([#6])([F,Cl,Br,I])(=[SX1])",*P(C)(O)=S
204,Phosphorus halogen derivatives (7),"[Pv5X4](=[SX1])([F,Cl,Br,I])([#16])[#6]",*P(C)(S)=S
205,Phosphorus V derivatives,[Pv5X4]([!#1])([!#1])([!#1])=[NX2],*P(*)(*)=N
206,Carbodiimides,[#6][NX2]=[CX2]=[NX2][#6],CN=C=NC
207,Thiocyanates,[SX2][CX2]#[NX1],N#CS
208,Sulfonylhalides,"[#6][Sv6X4](=[OX1])(=[OX1])[F,Cl,Br,I]",*S(C)(=O)=O
209,Sulfonylanhydrides,[#6][Sv6X4](=[OX1])(=[OX1])[OX2][Sv6X4](=[OX1])(=[OX1])[#6],CS(=O)(=O)OS(C)(=O)=O
210,Alkylsulfonates,[#6][Sv6X4](=[OX1])(=[OX1])[OX2][CX4],COS(C)(=O)=O
211,Alkylsulfates,"[#6,#1][OX2,OH1][Sv6X4](=[OX1])(=[OX1])[OX2][CX4]",**S(=O)(=O)OC
212,All types of 3-valent phosphorus and similar (1),[Pv3X3]([#8])([#8])[#8],OP(O)O
213,All types of 3-valent phosphorus and similar (2),"[Pv3X3]([#8])([#8])[F,Cl,Br,I]",*P(O)O
214,All types of 3-valent phosphorus and similar (3),"[Pv3X3]([#8])([#6])[F,Cl,Br,I]",*P(C)O
215,All types of 3-valent phosphorus and similar (4),"[Pv3X3]([#6])([#6])[F,Cl,Br,I]",*P(C)C
216,All types of 3-valent phosphorus and similar (5),[Pv3X3]([#6])([#6])([#6]),CP(C)C
217,All types of 3-valent phosphorus and similar (6),"[Pv3X3]([#8])([#7])[F,Cl,Br,I]",*P(N)O
218,All types of 3-valent phosphorus and similar (7),"[Pv3X3]([#7])([#7])[F,Cl,Br,I]",*P(N)N
219,All types of 3-valent phosphorus and similar (8),"[#16][Pv3X3]([#6])[F,Cl,Br,I]",*P(C)S
220,All types of 3-valent phosphorus and similar (9),[Pv3X3]([#7])([#7])[#7],NP(N)N
221,All types of 3-valent phosphorus and similar (10),[PX4+]([#6])([#6])([#6])([#6]),C[P+](C)(C)C
222,Hydroxamic acid haloanhydrides,"[CX3]([#6])([F,Cl,Br])=[NX2][#8]",*C(C)=NO
223,Halothioanhydrides,"[#6][CX3](=[SX1])[F,Cl,Br,I]",*C(C)=S
224,Halocarbonates,"[#8][CX3](=[OX1])[F,Cl,Br,I]",*C(O)=O
225,Halocarbamates,"[#7][CX3](=[OX1])[F,Cl,Br,I]",*C(N)=O
226,Isocyanides,"[#6][$([NX2+]#[CX1-]),$([NX2]#[CX1])]",*C
227,Azides,"[$([NX2]=[NX2+]=[NX1-]),$(N=[NX2+]=N),$([NX2-]-[NX2+]#[NX1])]",*
228,Thione esters,"[#6,#1][CX3](=[SX1])[OX2][#6]",*C(=S)OC
229,Acylsulfides,"[#6,#1][CX3](=[OX1])[SX2][#6]",*C(=O)SC
230,Thiones,[#6][CX3](=[SX1])[#6],CC(C)=S
231,Thioamides,[#6][CX3](=[SX1])[#7],CC(N)=S
232,Peroxides,[OX2][OX2],OO
233,Acyclic disulfides and polysulfides,[SX2!R][SX2!R],SS
234,Nitroso,[#6][NX2]=[OX1],CN=O
235,Nitrates,"[#6][OX2][$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]",*OC
236,N-Nitro,"[#7][$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]",*N
237,N-Nitroso,[#7][NX2]=[OX1],NN=O
238,Azo,[#6][NX2]=[NX2][#6],CN=NC
239,Azoxy,"[#6][$([NX2]=[NX3+]([O-])[#6]),$([NX2]=[NX3](=[OX1])[#6])]",*C
240,Nitroso dimers,"[$([#6][NX3+]([OX1-])=[NX3+]([OX1-])[#6]),$([#6][NX3](=[OX1])=[NX3](=[OX1])[#6])]",*
241,Sulfenyl halides,"[#6][Sv2X2][F,Cl,Br,I]",*SC
242,Sulfinyl halides,"[#6][Sv4X3](=[OX1])[F,Cl,Br,I]",*S(C)=O
243,Diazonium salts,"[$([NX2+]#[NX1]),$([NX2]#N)]",*
244,Cyclic and linear haloamidines,"[CX3](=[#7])([#7])[Cl,Br,I]",*C(N)=N
245,Aldimines and ketimines,[#6][CX3]=[NX2][#6],CC=NC
246,Hydrazones and similar,[CX3]=[NX2][NX3][#6],CNN=C
247,Hydroxylamines,[OH1][NX3][#6],CN[OH]
248,N-Oxides,"[$([OX1-,OH1][#7X4+]([*])([*])([*])),$([OX1]=[#7X4v5]([*])([*])([*])),$([OX1]=[Nv5X3&!$([Nv5X3](=[OX1])=[OX1])](=[*])([*])),$([OX1-,OH1][#7X3+R](~[R])(~[R])),$([OX1]=[#7v5X3R](~[R])(~[R]))]",*
249,Aminals,N[CX4]N,NCN
250,Ammonium salts,[NX4+]([#6])([#6])([#6])([#6]),C[N+](C)(C)C
251,Sulfonium salts,[SX3+]([#6])([#6])([#6]),C[S+](C)C
252,α-Haloketones and similar,"[#6][CX3](=[OX1])[CX4][Cl,Br,I]",*CC(C)=O
253,β-Haloamines,"[NX3][CX4][CX4][Cl,Br,I]",*CCN
254,β-Halosulfides,"[Sv2X2][CX4][CX4][Cl,Br,I]",*CCS
255,Acrylates and similar,[CX3](=[OX1])([#8])[CX3]=[CX3],C=CC(O)=O
256,Acrylamides,[CX3](=[OX1])([#7])[CX3]=[CX3],C=CC(N)=O
257,Vinylketones and similar,[CX3](=[OX1])([#6])[CX3]=[CX3],CC(=O)C=C
258,Vinylsulfones and similar,[Sv6X4](=[OX1])(=[OX1])[CX3]=[CX3],C=CS(=O)=O
259,Nitrovinyl,"[CX3]=[CX3][$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]",*C=C
260,Acrylonitriles,[NX1]#CC=C,C=CC#N
261,Vinylphosphonates and similar,[Pv5X4](=[OX1])([#8])([#8])[CX3]=[CX3],C=CP(O)(O)=O
262,Vinylpyridines and similar,"[$(n1c([CX3]=[CX3])cccc1),$(n1cc([CX3]=[CX3])ccc1),$(n1ccc([CX3]=[CX3])cc1)]",*
263,Cyclic maleimide-like Michael acceptors,C1(=[OX1])C=CC(=[OX1])[NX3]1,O=C1C=CC(=O)N1
264,Ketenes,[CX3]=[CX2]=[OX1],C=C=O
265,Allenes,C=C=C,C=C=C
266,Oxiranes,[CX4]1[OX2][CX4]1,C1CO1
267,Thiiranes,[CX4]1[SX2][CX4]1,C1CS1
268,Aziridines,[CX4]1[NX3][CX4]1,C1CN1
269,Oxetanes,[CX4]1[OX2][CX4][CX4]1,C1COC1
270,Thietanes,[CX4]1[SX2][CX4][CX4]1,C1CSC1
271,Selen in chain,[Sev2X2],[SeH2]
272,O-Silyl derivatives,[Si]([#8])([#6])([#6])([#6]),C[Si](C)(C)O
273,N-Silyl derivatives,[Si]([#7])([#6])([#6])([#6]),C[Si](C)(C)N
274,Benzylhalogenides and similar,"c1ccccc1([CX4][Cl,Br,I])",*Cc1ccccc1
275,Halomethyl ethers,"[F,Cl,Br,I][CX4][#8]",*CO
276,Halomethyl thioethers,"[F,Cl,Br,I][CX4][#16]",*CS
277,Halomethyl amines,"[F,Cl,Br,I][CX4][#7]",*CN
278,Iodoso and similar hypervalent compounds,[OX1]=[I!X1][#6],CI=O
279,Linear thioureas,N[CX3](=[SX1])N,NC(N)=S
280,Linear dithiocarbamates,N[CX3](=[SX1])S,NC(S)=S
281,Trithiocarbonates,[CX3](=[SX1])(S)S,SC(S)=S
282,Thioester,[CX3](=[SX1])([#6])S,CC(S)=S
283,Bunte salts,[Sv6X4](=[OX1])([#8])([#8])[SX2][#6],CSS(O)(O)=O
284,Positively charged N-heterocycles,[#7v4X3R],N
285,Organometallic compounds,"[$([Te]~[#6]),$([As]~[#6]),$([Ge]~[#6]),$([Hg]~[#6]),$([Co]~[#6]),$([Fe]~[#6]),$([Mn]~[#6]),$([Cr]~[#6]),$([Ti]~[#6]),$([Sn]~[#6])]",*
286,"Isothiazolinone, isothiazolinthione and their derivatives","[#6]1=,:[#6]C(=[OX1,SX1])N[SX2]1",*=C1C=CSN1
287,Acyl and thioacyl halides,"[!$(C=C);!$(C#C)]C(=[O,SX1])[F,Cl,Br,I]",*C(*)=*
288,Imidoyl halides,"[!$(C=C);!$(C#C)]C(=N)[F,Cl,Br,I]",*C(*)=N
289,Esters of aromatic alcohols and their thio and aza analogues,"[!$(C=C);!$(C#C)]C(=[O,SX1,N])[O,S,N][a]",**C(*)=*
290,Acid anhydrides and their thio and aza analogues,"[!$(C=C);!$(C#C)]C(=[O,SX1,N])[O,S,N]C(=[O,SX1,N])",*C(=*)*C=*
291,Esters of unsaturated alcohols and their thio and aza analogues,"[!$(C=C);!$(C#C)]C(=[O,S,N])[O,S][$(C=C),$(C=N),$(C#C),$(C#N)]",**C(*)=*
292,"β-Lactones, β-lactams and their thio analogues","[#6]1C(=[O,S])[O,N,S][#6]1",*=C1*CC1
293,Benzo-fused five-membered heterocycles,"[C,N,O,S,a]c1[n,o,s]c2ccccc2[n,o,s]1",*c1*c2ccccc2*1
294,(Thio)carbonyl and imine derivatives of five-membered heterocycles,"[#6]1[#6](=[N,O,S])[#7,#8,#16][#6][#7,#8,#16]1",*=C1*C*C1
295,Phthalic anhydrides and their thio and aza analogues,"[C,O]=[#6]1[#7,#8,#16][#6](=[O,N,SX1])c2ccccc12",*=C1*C(=*)c2ccccc21
296,Acylating agents,"[!$(C=C);!$(C#C)]C(=[O,SX1,N])[O,S,N][CX4,O,S][$(C=O),a,$(C=C),$(C#C),$(C=N),$(C#N)]",***C(*)=*
297,Heteryl-substituted benzenes,"C1=[C,N][$(S(=O)(=O)),$(C=[N,O]),$(S=O)][C,N]=C1c2ccccc2",*1*=CC(c2ccccc2)=*1
298,Cyclopentanone and cyclopentathione derivatives,"[CH2,CH]=C1C(=[OX1,SX1])**C1",*=C1**CC1=*
299,"Ortho-substituted phenols, primary and secondary amines","c1c([OH,NH2,NH])c([OH,NH2,NH,$(N=N),$(N(C)C)])ccc1",*c1ccccc1*
300,"Para-substituted phenols, primary and secondary amines","c1c([OH,NH2,NH])ccc([OH,NH2,NH,$(N=N),$(N(C)C)])c1",*c1ccc(*)cc1
301,"Meta-substituted phenols, primary and secondary amines","c1c([OH,NH2,NH])cc([OH,NH2,NH,$(N(C)C)])cc1",*c1cccc(*)c1
302,Ortho-hydroxysubstituted methyl phenyl ether,c1([OH])c(O[CH3])cccc1,[CH3]Oc1ccccc1[OH]
303,Para-hydroxysubstituted methyl phenyl ether,c1([OH])ccc(O[CH3])cc1,[CH3]Oc1ccc([OH])cc1
304,Para-hydroxysubstituted iso-allyl benzene,c1c([OH])ccc(C=C[CH3])c1,[CH3]C=Cc1ccc([OH])cc1
305,Haloethyl-substituted aromatic compounds,"C([F,Cl,Br,I])[CH2,CH][a]",**C*
306,Para-hydroxysubstituted allylbenzene,c1([OH])ccc([CH2][CH]=[CH2])cc1,C=[CH][CH2]c1ccc([OH])cc1
307,Para-methoxysubstituted allylbenzene,c1(O[CH3])ccc([CH2][CH]=[CH2])cc1,C=[CH][CH2]c1ccc(O[CH3])cc1
308,α-Naphthols,[OH]c1cccc2ccccc12,[OH]c1cccc2ccccc12
309,vic-Difluoroalkyl group,"F[CH2,CH]C(F)[$(N(=[OX1])=[OX1]),$(C=O),$(C#N),$(S=O),$(C(=O)N),$(a)]",*C(F)*F
310,vic-Dichloroalkyl group,"Cl[CH2,CH]C(Cl)[$(N(=[OX1])=[OX1]),$(C=O),$(C#N),$(S=O),$(C(=O)N),$(a)]",*C(Cl)*Cl
311,vic-Dibromoalkyl group,"Br[CH2,CH]C(Br)[$(N(=[OX1])=[OX1]),$(C=O),$(C#N),$(S=O),$(C(=O)N),$(a)]",*C(Br)*Br
312,vic-Diiodoalkyl group,"I[CH2,CH]C(I)[$(N(=[OX1])=[OX1]),$(C=O),$(C#N),$(S=O),$(C(=O)N),$(a)]",*C(I)*I
313,Carboxylic acid anhydrides,"[$([#6]1[CX3](=[OX1])[OX2][CX3](=[OX1])[#6]1),$([#6]1[CX3](=[OX1])[OX2][CX3](=[OX1])[#6][#6]1)]",*
314,Dialkyl carbamoylchloride,[NX3]([CX4])([CX4])[CX3](=[OX1])Cl,CN(C)C(=O)Cl
315,Lactones,"[$([#6&!$(C=[O,N,S])]1[OX2][CX3](=[OX1])[#6]1),$([#6&!$(C=[O,N,S])]1[OX2][CX3](=[OX1])[#6][#6]1)]",*
316,Sulfonic acid esters,[#6][Sv6X4!R](=[OX1])(=[OX1])[OX2!R][#6],COS(C)(=O)=O
317,Sulfuric acid esters,[#6][OX2!R][Sv6X4!R](=[OX1])(=[OX1])[OX2!R][#6],COS(=O)(=O)OC
318,Phosphoric acid ester,[Pv5X4]([OX2][#6])([OX2][#6])([OX2][#6])(=[OX1]),COP(=O)(OC)OC
319,Cyclic sulfonic acid esters,"[$([#6]1[Sv6X4](=[OX1])(=[OX1])[OX2][#6]1),$([#6]1[Sv6X4](=[OX1])(=[OX1])[OX2][#6][#6]1),$([#6]1[Sv6X4](=[OX1])(=[OX1])[OX2][#6][#6][#6]1)]",*
320,Cyclic sulfuric acid esters,"[$([#6]1[OX2][Sv6X4](=[OX1])(=[OX1])[OX2][#6][#6]1),$([#6]1[OX2][Sv6X4](=[OX1])(=[OX1])[OX2][#6][#6][#6]1)]",*
321,Halo acetates,"[F,Cl,Br,I][#6][CX3](=[OX1])[OX2H1]",*CC(=O)[OH]
322,Halo acetamides,"[F,Cl,Br,I][#6][CX3](=[OX1])[NX3]",*CC(N)=O
323,Halo ethers,"[$([F,Cl,Br,I]C[OX2]C),$([F,Cl,Br,I]CC[OX2]C)]",*
324,Haloethyl sulfides (S-mustard),"[F,Cl,Br,I][CX4][CX4][SX2]",*CCS
325,Haloethyl amines (N-mustard),"[F,Cl,Br,I][CH2][CH2][NX3]",*[CH2][CH2]N
326,"α, β-Unsaturated amides",[#6]=[#6][CX3](=[OX1])[NX3],C=CC(N)=O
327,"α, β-Unsaturated nitriles",C=CC#[NX1],C=CC#N
328,"α, β-Unsaturated aldehydes",C=C[CX3]([H])=[OX1],[H]C(=O)C=C
329,"α, β-Unsaturated nitro compounds","[#6]=[#6][$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]",*C=C
330,"α, β-Unsaturated sulfones",[#6]=[#6][Sv6X4](=[OX1])(=[OX1]),C=CS(=O)=O
331,"α, β-Unsaturated carboxylic acid ester (acrylates)",[#6]=[#6][CX3](=[OX1])[OX2][#6],COC(=O)C=C
332,"α, β-Unsaturated carboxylic acid",[CX3]=[CX3][CX3](=[OX1])[OX2H1],C=CC(=O)[OH]
333,"α, β-Unsaturated carbonyl compounds",[#6]=[#6][CX3](=[OX1])([!#1!$([OH1])]),*C(=O)C=C
334,Alkyl halide,"[*!$([a])&!$(C=C)&!$(C#C)][CX4][F,Cl,Br,I]",*C*
335,Aryl halide,"[a!r0][F,Cl,Br,I]",**
336,Halogenated allylic group,"[F,Cl,Br,I][CX4][CX3]=[CX3]",*CC=C
337,Halogenated benzylic group,"c[CX4][F,Cl,Br,I]",*Cc
338,Diazo compounds,"[$([#6]=[NX2+]=N),$([#6]=[NX2]=[NX1]),$([#6]=[NX2+]=[NX1-]),$([#6]-[NX2+]#[NX1]),$([#6-]-[NX2+]#[NX1])]",*
339,Organo metallic compounds,"[$([Cu][#6]),$([Ag][#6]),$([Au][#6]),$([Zn][#6]),$([Cd][#6]),$([Hg][#6]),$([Sn][#6]),$([Pb][#6]),$([As][#6]),$([Sb][#6])]",*
340,Ammonium compounds,[NX4+]([CX4])([CX4])([CX4])([CX4]),C[N+](C)(C)C
341,Sulfonium compounds,[SX3+]([CX4])([CX4])([CX4]),C[S+](C)C
342,Iodine,II,II
343,Hydrogen peroxide,[#1][OX2][OX2][#1],[H]OO[H]
344,Sulfoxides,[Sv4X3](=[OX1]),O=S
345,Sulfenyl iodides,[SX2][IX1],SI
346,Sulfoxides of aliphatic disulfides,[SX2][Sv4X3](=[OX1]),O=SS
347,Thiosulfonates,[SX2][Sv6X4](=[OX1])(=[OX1]),O=S(=O)S
348,Carboxy disulfides,[SX2][SX2][CX3](=[OX1])[OX2],OC(=O)SS
349,Arsenic (III) compounds,[OX1]=[AsX2],O=[AsH]
350,DDT (dichlorodiphenyltrichloroethane) and analogues,c1cc(ccc1[CH1](C(Cl)(Cl)Cl)c1ccc(cc1)Cl)Cl,Clc1ccc([CH](c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
351,(Dithio) carbamates,"[OX2,SX2][CX3](=[OX1,SX1])[NX3]",*C(=*)N
352,Organotin compounds,[Sn][#6],C[Sn]
353,Pyrethroids,"[$(CC(=C[CH]1C([CH]1C(=O)OC1C(=C(C(=O)C1)CC=CC=C)C)(C)C)C),$(C(=C[CH]1C([CH]1C(=O)O[CH]1C(=C(C(=O)C1)CC=CC=C)C)(C)C)(C)C(=O)OC)]",*
354,Organophosphorothionate esters,"[Pv5X4](=[SX1])([OX2][#6])([OX2,SX2][#6])([OX2,SX2][#6])",C*P(=S)(*C)OC
355,Acetates,"[CH,$([C!R](=[O,SX1])[#6!R])](=[O,SX1])[O!R,SX2!R,NX3!R][$([a;r6]),$([a;r5]),$(C=C),$(C#C)]",***=*
356,Acyclic anhydrides,"[CH,$([C!R]([O,SX2])(=[O,SX1])[#6!R])](=[O,SX1])[O!R,SX2!R][CH,$([C!R]([O,SX2])(=[O,SX1])[#6!R])]=[O,SX1]",*=***=*
357,Dialkyl carbamoylhalides,"[NH2!R,$([NH!R](C=O)[#6!R]),$(N(C=O)([#6!R])[#6!R])]C(=O)[F,Cl,Br,I]",*C(*)=O
358,Phosphonic acid halides,"[#6]O[P!R](=O)(O[#6])[F,Cl,Br,I,$(C#N)]",*P(=O)(OC)OC
359,Cyclopropenones,"[#6]1([#1,#6])=,:[#6]([#1,#6])-,:[#6]1=O",*C1=C(*)C1=O
360,β-Lactones,C1C(=O)OC1,O=C1CCO1
361,Thio-lactones,C1C(=O)SC1,O=C1CCS1
362,Azlactones,"C1=[O,SX2,NX2,CX3]CC(=[O,SX2])[O,SX2,NX3]1",*=C1*C=*C1
363,Cyclic anhydrides,"[#6R,#8R,#16X2R][#6R](=[O,SX1])[#8R,#16X2R][#6R]([#6,#8R,#16X2])=[#8,#16X1]",*C(=*)*C(*)=*
364,Dithiocarbonimidic acid esters,[#6]N=C(S[#6])S[#6],CN=C(SC)SC
365,Polarised alkene-aldehydes,"[$([CH2]),$([CH][#6])]=[CH,$(C[#6])][CH]=O",*=*[CH]=O
366,Polarised alkene-ketones,"[$([$([CH2]),$([CH][#6])]=[CH,$(C[#6])]C(=O)[#6]);!$([#6X3]1=,:[#6X3H][CX3](=[OX1])[#6X3]=,:[#6X3][#6X3]1(=[OX1]));!$([CX3]1(=[OX1])[CX3](=[OX1])[#6X3]=,:[#6X3H][#6X3]=,:[#6X3]1)]",*
367,Polarised alkene-esters,"[$([CH2]),$([CH][#6])]=[CH,$(C[#6])]C(=O)O[#6]",*=*C(=O)OC
368,Polarised alkene-amides,"[$([CH2]),$([CH][#6])]=[CH,$(C[#6])]C(=O)[NH2,$([NH](C=O)[#6]),$(N(C=O)([#6])[#6])]",*C(=O)*=*
369,Polarised alkene-nitros,"[$([CH2]),$([CH][#6])]=[CH,$(C[#6])][$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]",**=*
370,Polarised alkene-cyanos,"[$([CH2]),$([CH][#6])]=[CH,$(C[#6])]C#N",*=*C#N
371,Polarised alkene-alkyl sulphonates,"[$([CH2]),$([CH][#6])]=[CH,$(C[#6])]S(=O)(=O)O[#6]",*=*S(=O)(=O)OC
372,Polarised alkene-alkyl sulfones,"[$([CH2]),$([CH][#6])]=[CH,$(C[#6])]S(=O)(=O)[#6]",*=*S(C)(=O)=O
373,Polarised alkene-alkyl sulfinyls,"[$([CH2]),$([CH][#6])]=[CH,$(C[#6])][SX3](=O)[#6]",*=*S(C)=O
374,Polarised alkene-oximes,"[$([CH2]),$([CH][#6])]=[CH,$(C[#6])]C=[NX2][OH]",*=*C=N[OH]
375,Polarised alkene-pyridines,"[$([CH2]),$([CH][#6])]=[CH,$(C[#6])][$(c1ncccc1),$(c1ccncc1)]",**=*
376,Polarised alkene-pyrazines,"[$([CH2]),$([CH][#6])]=[CH,$(C[#6])]c1nccnc1",*=*c1cnccn1
377,Polarised alkene-pyrimidines,"[$([CH2]),$([CH][#6])]=[CH,$(C[#6])][$(c1ncncc1),$(c1ncccn1),$(c1cncnc1)]",**=*
378,Polarised akene-triazines,"[$([CH2]),$([CH][#6])]=[CH,$(C[#6])][$(c1ncncn1),$(c1nncnc1),$(c1nnccn1),$(c1cnncn1),$(c1nnncc1),$(c1cnnnc1)]",**=*
379,Azocarbonamides,"[NH2,$([NH](C=O)[#6]),$(N(C=O)([#6])[#6])]C(=O)N=NC(=O)[NH2,$([NH](C=O)[#6]),$(N(C=O)([#6])[#6])]",*C(=O)N=NC(*)=O
380,Allyl alcohols,"[CH2,$([CH](=C)[#6])]=[CH,$(C(=C)([CH2][OH])[#6])][CH2][OH]",*=*[CH2][OH]
381,Sulphone-sulfates,[#6][Sv6X4](=[OX1])(=[OX1])[CX4][CX4][OX2][Sv6X4](=[OX1])(=[OX1])[OH1],CS(=O)(=O)CCOS(=O)(=O)[OH]
382,Polarised alkyne-aldehydes,"[CH,$(C(#C)[#6])]#C[CH]=O",*#C[CH]=O
383,Polarise alkyne-ketones,"[CH,$(C(#C)[#6])]#CC(=O)[#6]",*#CC(C)=O
384,Polarised alkyne-esters,"[CH,$(C(#C)[#6])]#CC(=O)O[#6]",*#CC(=O)OC
385,Polarised alkyne-amides,"[CH,$(C(#C)[#6])]#CC(=O)[$([NH2]),$([NH](C=O)[#6]),$(N(C=O)([#6])[#6])]",*C(=O)C#*
386,Polarised alkyne-nitros,"[CH,$(C(#C)[#6])]#C[$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]",*C#*
387,Polarised alkyne-cyano,"[CH,$(C(#C)[#6])]#CC#N",*#CC#N
388,Polarised alkyne-alkyl sulphonates,"[CH,$(C(#C)[#6])]#CS(=O)(=O)O[#6]",*#CS(=O)(=O)OC
389,Polarised alkyne-alkyl sulfones,"[CH,$(C(#C)[#6])]#CS(=O)(=O)[#6]",*#CS(C)(=O)=O
390,Polarised alkyne-alkyl sulfinyls,"[CH,$(C(#C)[#6])]#C[SX3](=O)[#6]",*#CS(C)=O
391,Polarised alkyne-pyridines,"[CH,$(C(#C)[#6])]#C[$(c1ncccc1),$(c1ccncc1)]",*C#*
392,Polarised alkyne-pyrazines,"[CH,$(C(#C)[#6])]#Cc1nccnc1",*#Cc1cnccn1
393,Polarised alkyne-pyrimidines,"[CH,$(C(#C)[#6])]#C[$(c1ncccn1),$(c1cncnc1),$(c1ncncc1)]",*C#*
394,Polarised alkyne-triazines,"[CH,$(C(#C)[#6])]#C[$(c1ncncn1),$(c1nncnc1),$(c1nnccn1),$(c1cnncn1)]",*C#*
395,Propargyl alcohols,"[CH,$(C(#C)[#6])]#C[CH2][OH]",*#C[CH2][OH]
396,Benzoquinones,"[$(C1(=O)[#6]=,:[#6]C(=O)[CH]=C1),$(C1(=O)C(=O)[#6]=,:[#6][CH]=C1)]",*
397,Quinone-imines,"[$(C1(=O)[#6]=,:[#6][$(C=[NH]),$(C=N[CX4])][CH]=C1),$(C1(=O)[$(C=[NH]),$(C=N[CX4])][#6]=,:[#6][CH]=C1),$(C1(=O)[$(C=[NH]),$(C=N[CX4])]C=[CH][#6]=,:[#6]1)]",*
398,Quinone-diimines,"[$([CH]1=C[$(C=[NH]),$(C=N[CX4])][#6]=,:[#6][$(C=[NH]),$(C=N[CX4])]1),$([CH]1=C[$(C=[NH]),$(C=N[CX4])][$(C=[NH]),$(C=N[CX4])][#6]=,:[#6]1)]",*
399,Aminophenols,"[$(c1([OH])c[cH]c([NH2])cc1),$(c1([OH])c([NH2])cc[cH]c1)]",*
400,Benzenediamines,"[$(c1([NH2])c[cH]c([NH2])cc1),$(c1([NH2])c([NH2])cc[cH]c1)]",*
401,Quinone-methides,"[$(C1=CC(=O)[#6]=,:[#6]C1(=[CH][CX4])),$(C1(=[CH][CX4])C(=O)[#6]=,:[#6]C=C1)]",*
402,Pyranones,"[$([cH]1cc(=[O,NH])cc[o,n]1),$([cH]1cc(=[O,NH])[o,n]cc1),$(c1cc(=[O,NH])[o,n][cH]c1)]",*
403,Poly aromatic hydrocarbons,"[c;R1,R2,R3]1[c;R1,R2,R3][c;R1,R2,R3][c;R2,R3]2[c;R2,R3]([c;R1,R2,R3]1)[c;R1,R2,R3][c;R1,R2,R3][c;R1,R2,R3][c;R1,R2,R3]2",c1ccc2ccccc2c1
404,Mono-aldehydes,"[CH2,$([CH](=O)[CX4]),$([CH](=O)c1a(*)caaa1),$([CH](=O)c1a(*)aaa1)]=O",*=O
405,Aliphatic amines,[#6][CH2][NX3H2],C[CH2][NH2]
406,"Di-substituted α,β-unsaturated alkenes (polarized by an aldehyde moiety)","[$(C(=C)([#6])[#6]);!$(C(=C)([#6])C=[CH2,CH])]=C[CH]=O",*=C[CH]=O
407,Di-substituted allyl alcohols,"C([#6])([#6])=[CH,$(C(=C)([CH2][OH])[#6])][CH2][OH]",CC(C)=*[CH2][OH]
408,"1,2-Dicarbonyls","[CH,$(C(=O)(C=O)[CX4]),$(C(=O)(C=O)c1a(*)aaaa1),$(C(=O)(C=O)c1a(*)aaa1)](=O)[CH,$(C(=O)(C=O)[#6]);!$(C(=O)(C=O)C=[CH2,CH]);!$(C(=O)(C=O)C#C)]=O",O=**=O
409,"1,3-Dicarbonyls","[CH,$(C(=O)([CX4]C=O)[CX4]),$(C(=O)([CX4]C=O)c1a(*)aaaa1),$(C(=O)([CX4]C=O)c1a(*)aaa1)](=O)[CX4][CH,$(C(=O)([CX4]C=O)[#6]);!$(C(=O)([CX4]C=O)C=[CH2,CH]);!$(C(=O)([CX4]C=O)C#C)]=O",O=*C*=O
410,Ethylenediamines,"[$([NH2,$([NH]([CH2])[CX4])][CH2][CH2][NH2]),$([NH]1[CH2][CH2][NH][CH2][CH2]1)]",*
411,Ethanolamines,"[$([NH2,$([NH]([CH2])[CX4])][CH2][CH2][OH]),$([NH]1[CH2][CH2]O[CH2][CH2]1)]",*
412,Piperizines,[NH]1CC[NH1]CC1,C1C[NH]CC[NH]1
413,Morpholines,O1CC[NH1]CC1,C1COCC[NH]1
414,Alkyl halides,"[CH3,$([CH2]([F,Cl,Br,I])[#6]),$([CH]([F,Br,Cl,I])([#6])[#6]);!$([CH2,CH]C=O);!$([CH2,CH][CX4][NX3,SX2]);!$([CH2,CH][CX4][F,Cl,Br,I])][F,Cl,Br,I]",**
415,Alkyl diazos,"[CH3,$([CH2](N=N)[#6]),$([CH](N=N)([#6])[#6])][NX2]=[NH,$(N(=N)[#6])]",*N=*
416,Alkyl sulfates,"[#6]OS(=O)(=O)O[CH3,$([CH2](O)[#6]),$([CH](O)([#6])[#6])]",*OS(=O)(=O)OC
417,Alkyl sulphonates,"[#6]S(=O)(=O)O[CH3,$([CH2](O)[#6]),$([CH](O)([#6])[#6])]",*OS(C)(=O)=O
418,Alkyl (thio)phosphates,"[#6][O,SX2]P(=[O,SX1])([O,SX2][#6])[O,SX2][CH3,$([CH2](O)[#6]),$([CH](O)([#6])[#6])]",**P(=*)(*C)*C
419,Alkyl (thio)phosphonates,"[#6][O,SX2]P(=[O,SX1])([#6])[O,SX2][CH3,$([CH2](O)[#6]),$([CH](O)([#6])[#6])]",**P(=*)(C)*C
420,Allyl acetates,"[#6]C(=[O,SX1])[O,SX2][CH2,$([CH]([O,SX2])[#6])][c,CX3,CX2]",***C(=*)C
421,α-Halocarbonyls,"[$([CH]=[O,SX1]),$(C([#6])=[O,SX1])][CH2,$([CH](C=[O,SX1])[#6])][F,Cl,Br,I]",***
422,α-Haloalkynes,"[CH,$(C(#C)[#6])]#C[$([CH2](C#C)[F,Cl,Br,I,$(C#N),$(OS(=O)(=O)O[#6]),$(OS(=O)(=O)[#6])]),$([CH](C#C)([#6])[F,Cl,Br,I,$(C#N),$(OS(=O)(=O)O[#6]),$(OS(=O)(=O)[#6])])]",*C#*
423,α-Halobenzyls,"[c][$([CH2]([c])[F,Cl,Br,I,$(C#N),$(OS(=O)(=O)O[#6]),$(OS(=O)(=O)[#6])]),$([CH]([a])([#6])[F,Cl,Br,I,$(C#N),$(OS(=O)(=O)O[#6]),$(OS(=O)(=O)[#6])])]",*c
424,Sulfuranes,C1[SX2]C1,C1CS1
425,Vinyl benzenes,c1([CX3!R]=[CX3!R])ccccc1,C=Cc1ccccc1
426,Nitrosoureas,"[NX3]C(=O)[$([NH](C=O)[NX2]=O),$(N(C=O)([#6])[NX2]=O)]",*C(N)=O
427,Nitrosoguanidines,"[NX3]C(=[NH])[$([NH](C=[NH])[NX2]=O),$(N(C=[NH])([#6])[NX2]=O)]",*C(N)=N
428,N-Acytoxy-N-acetylphenyls,"[a][NX3](O[$([CH](O)=O),$(C(=O)(O)[#6])])[$([CH](N)=O),$(C(=O)(N)[#6])]",*ON(*)*
429,N-Acytoxy-N-alkoxyamides,"[#6]O[NX3](O[$([CH](O)=O),$(C(=O)(O)[#6])])[$([CH](N)=O),$(C(=O)(N)[#6])]",*ON(*)OC
430,Thiosulphonates,[#6][SX2][SX4](=O)(=O)[#6],CSS(C)(=O)=O
431,Sulfoxides of disulfides,[#6][SX2][SX3](=O)[#6],CSS(C)=O
432,Aromatic sulphonic acids,[a][SX4](=O)(=O)[OH],*S(=O)(=O)[OH]
433,Isothiazol-3-ones,"[cH,$(c(c)([sX2])[#6])]1[cH,$(c(c)(c=O)[#6])]c(=O)[nH,$(n(c=O)([sX2])[#6])][sX2]1",O=c1*:*s*1
434,Isothiazolin-3-ones,"[CH2,$([CH](C)([SX2])[#6])]1[CH2,$([CH](C)(C=O)[#6])]C(=O)[NH,$(N(C=O)([SX2])[#6])][SX2]1",O=C1**S*1
435,N-Chloro-sulphonamides,[#6][SX4](=O)(=O)[NH]Cl,CS(=O)(=O)[NH]Cl
436,Polarized alkenes with a halogen leaving group,"C=[CH][F,Cl,Br,I]",*[CH]=C
437,Polarized alkenes with an alkyl sulphonate leaving group,C=[CH]OS(=O)(=O)[#6],CS(=O)(=O)O[CH]=C
438,Polarized alkenes with an alkyl sulfate leaving group,C=[CH]OS(=O)(=O)O[#6],COS(=O)(=O)O[CH]=C
439,Polarized alkenes with an alkyl (thio)phosphonate leaving group,"C=[CH]OP(=[O,SX])(O[#6])[#6]",*=P(C)(OC)O[CH]=C
440,Polarized alkenes with an alkyl (thio)phosphate leaving group,"C=[CH]OP(=[O,SX])(O[#6])O[#6]",*=P(OC)(OC)O[CH]=C
441,Mustards,"[NX3,SX2][CH2,$([CH]([NX3,SX2])([CX4])[CX4])][CH2,$([CH]([CX4])([Cl,Br,I])[CX4])][Cl,Br,I]",****
442,"1,2-Dihaloalkanes","[Cl,Br,I][CH2,$([CH]([Cl,Br,I])([CX4])[CX4])][CH2,$([CH]([Cl,Br,I])([CX4])[CX4])][Cl,Br,I]",****
443,Activated pentafluorobenzenes,"c1([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-]),$([CH]=O),$(C#N),$(C(=O)[CH3])])c(F)c(F)c(F)c(F)c1(F)",*c1c(F)c(F)c(F)c(F)c1F
444,Formaldehyde releasers (1),"[$(O1COCC(Br)([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])])C1),$([OX2H1]CC(Br)([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])])C[OX2H1])]",*
445,Formaldehyde releasers (2),[#7X3]1(C[OH1])C(=[OX1])[#7X3](C[OH1])C([CH3])([CH3])C1(=[OX1]),[CH3]C1([CH3])C(=O)N(C[OH])C(=O)N1C[OH]
446,Formaldehyde releasers (3),"C1(=[OX1])[NX3H1]C(=[OX1])[NX3H1][CX4]1(C[OH1])[NX3H1][CX3](=[OX1])[NX3!H0][#1,#6]",*NC(=O)[NH]C1(C[OH])[NH]C(=O)[NH]C1=O
447,Formaldehyde releasers (4),[OH1][CX4][NX3H1][CX4][CX3](=[OX1])[OX2H1],O=C([OH])C[NH]C[OH]
448,Formaldehyde releasers (5),c1ccccc1[CX4][OX2][CX4][OH1],[OH]COCc1ccccc1
449,"Hydrazine, hydrazides","[#6,#1][NX3H1][NX3H1][#6,#1]",*[NH][NH]*
450,Nitrobenzenes,"a[$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]",**
451,Dibenzazepines,N([CX4])([CX4])C1=Nc2ccccc2[NX3H1]c3c1cccc3,CN(C)C1=Nc2ccccc2[NH]c2ccccc21
452,Benzylamines,"[#1,CX4!R][NX3]([#1,CX4!R])[CH2]c1ccccc1",*N(*)[CH2]c1ccccc1
453,Propargyl amines,"[#1,CX4,$(c1ccccc1)][CX2]#[CX2][NX3]([#1,CX4,$(c1ccccc1)])[#1,CX4,$(c1ccccc1)]",*C#CN(*)*
454,Cyclopropyl amines,"[CX4]1[CX4][CX4]1[NX3]([#1,CX4,$(c1ccccc1)])[#1,CX4,$(c1ccccc1)]",*N(*)C1CC1
455,"N-Substituted-4-aryl-1,2,3,6-tetrahydropyridines","[NX3]1([CX4!R])[CX4][CX3]=[CX3](c2c([#1,#6,F,Cl,Br,I])c([#1,#6,F,Cl,Br,I])c([#1,#6,F,Cl,Br,I])c([#1,#6,F,Cl,Br,I])c2([#1,#6,F,Cl,Br,I]))[CX4][CX4]1",*c1c(*)c(*)c(C2=CCN(C)CC2)c(*)c1*
456,N-Substituted-4-arylpiperidin-4-ol,"[NX3]1([CX4!R])[CX4][CX4][CX4]([OH1])(c2c([#1,#6,F,Cl,Br,I])c([#1,#6,F,Cl,Br,I])c([#1,#6,F,Cl,Br,I])c([#1,#6,F,Cl,Br,I])c2([#1,#6,F,Cl,Br,I]))[CX4][CX4]1",*c1c(*)c(*)c(C2([OH])CCN(C)CC2)c(*)c1*
457,Formamides,[CX3H1](=[OX1])[NX3H1][#6],C[NH][CH]=O
458,Hydantoins (glycolylurea),"[NX3H1]1[CX3](=[OX1])[CX4]([#1,#6])([#1,#6])[NX3H1][CX3]1(=[OX1])",*C1(*)[NH]C(=O)[NH]C1=O
459,Thioureas,"[#1,#6][NX3]([#1,#6])[CX3](=[SX1])[#7]",*N(*)C(N)=S
460,Sulfonylureas,[#6][Sv6X4](=[OX1])(=[OX1])[NX3H1][CX3](=[OX1])[NX3H1][#6],C[NH]C(=O)[NH]S(C)(=O)=O
461,Ortho- or parahydroquinones,"[$(c1([OH1])c([OH1])cccc1),$(c1([OH1])ccc([OH1])cc1)]",*
462,Ortho- or paraquinones,"[$([#6]1(=[OX1])-,:[#6]=,:[#6]-,:[#6](=[OX1])-,:[#6]=,:[#6]1),$([#6]1(=[OX1])-,:[#6](=[OX1])-,:[#6]=,:[#6]-,:[#6]=,:[#6]1)]",*
463,Ortho- or paraalkylphenols,"[$(c1([OH1])c([CX4]([#1,#6])[#1,#6])cccc1),$(c1([OH1])ccc([CX4]([#1,#6])[#1,#6])cc1)]",*
464,Quinone methide,"[$([OX1]=[#6X3]1-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]-,:[#6X3]1=[CX3]([#1,#6])[#1,#6]),$([OX1]=[#6]1-,:[#6]=,:[#6]-,:[#6](=[CX3]([#1,#6])[#1,#6])-,:[#6]=,:[#6]1)]",*
465,Benzo-dioxolanes,c1ccc([OX2]2)c([OX2][CX4H1]2[OH1])c1,[OH][CH]1Oc2ccccc2O1
466,3-Methylene indoles,"c1ccc([nX3]2([#1,#6]))c(c([CH2][#1,#6])c2)c1",*[CH2]c1cn(*)c2ccccc12
467,Furans,c1ccc[oX2]1,c1ccoc1
468,Thiophenes,c1ccc[sX2]1,c1ccsc1
469,Thiazoles and 2-amino derivatives,"[$(c1([#1,CX4!R])c([#1,CX4!R])[nX2]c([#1,CX4!R])[sX2]1),$(c1([#1,CX4!R])c([#1,CX4!R])[nX2]c([NX3]([#1,CX4!R])[#1,CX4!R])[sX2]1)]",*
470,Thiazolidinediones,[SX2]1[CX3](=[OX1])[NX3H1][CX3](=[OX1])[CX4]1[#6],CC1SC(=O)[NH]C1=O
471,2- or 4-Halopyridines,"[$(n1c([Cl,Br,I,F])cccc1),$(n1cccc([Cl,Br,I,F])cc1)]",*
472,Alkynes,"[#6][CX2]#[CX2][#1,#6]",*C#CC
473,Alkylhalides,"[$([CX4]([F,Cl,Br,I])([H,!F!Cl!Br!I])([H,!F!Cl!Br!I])[H,!F!Cl!Br!I]),$([CX4]([#6])([F,Cl,Br,I])([F,Cl,Br,I])[H,!F!Cl!Br!I])]",*
474,Carboxylic acids,[#6][CX3](=[OX1])[OH1],CC(=O)[OH]
475,Fluoroethyl ethers and amines,"[$([F][CX4][$([CH2]),$([CH]),$(C[OH1])][OX2][#1,#6]),$([F][CX4][$([CH2]),$([CH]),$(C[OH1])][NX3][#6])]",*
476,Three-membered heterocycles,"[#6]1~[#6][#7,#8,#16]1",*1C~C1
477,Thioles,[Sv2X2H1],[SH]
478,Chlor(brom)anhydrides,"[CX3](=[OX1])[Cl,Br]",*C=O
479,Sulphonic acids/esters,S(=O)(=O)O,OS(=O)=O
480,Trihalogensubstituted ketones,"[CX3](=[OX1])[CX4]([F,Cl,Br,I])([F,Cl,Br,I])[F,Cl,Br,I]",*C(*)(*)C=O
481,Monohalogen substituted ketones,"[CX3](=[OX1])C[Cl,Br,I]",*CC=O
482,Sulphonhalogenanhydrides,"S(=[OX1])(=[OX1])[F,Cl,Br,I]",*S(=O)=O
483,Sulphonic acid,[Sv6X4](=[OX1])(=[OX1])[OH1],O=S(=O)[OH]
484,Phosphorus,P,P
485,Selen,[Se],[SeH2]
486,Bor,B,B
487,Silicium,[Si],[SiH4]
488,"Isocyanates, isothiocyanates","[NX2]=[CX2]=[OX1,SX1]",*=C=N
489,Thione,[CX3]=[SX1!R],C=S
490,β-halogen substituted carbonyls,"[CX3](=[OX1])CC[F,Cl,Br,I]",*CCC=O
491,β-hydroxy substituted carbonyls,[CX3](=[OX1])[C!H0]C[OH1],O=CCC[OH]
492,gem-Dihalo propane and cyclopropane,"CC([Cl,Br,I])([Cl,Br,I])C",*C(*)(C)C
493,Activated halides (o-nitro substituted haloaromatics),"[$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]cc[F,Cl,Br]",*cc*
494,Activated halides (p-nitro substituted haloaromatics),"[$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]cccc[F,Cl,Br]",*cccc*
495,Activated halides (α-halogen substituted N-heterocycles),"nc[F,Cl,Br]",*cn
496,Activated halides (γ-halogen substituted N-heterocycles),"nccc[F,Cl,Br]",*cccn
497,Thiourea,[#7][CX3](=[SX1])[#7],NC(N)=S
498,Barbiturates,"N1C(=[OX1,SX1])NC(=[OX1,SX1])C(=C)C1(=[OX1,SX1])",*=C1NC(=*)C(=C)C(=*)N1
499,Alkyl chains,[CX4H2!R][CH2][CH2][CX4H2!R][CH2],[CH2][CH2][CH2][CH2][CH2]
500,"Non-cyclic 1,2-dicarbonyls compounds",C[C!R](=[OX1])[C!R](=[OX1])C,CC(=O)C(C)=O
501,Crown ethers,[!#1!#6]C~C[!#1!#6]C~C[!#1!#6]C~C[!#1!#6]C~C[!#1!#6]C~C[!#1!#6]C~C,*C~C*C~C*C~C*C~C*C~C*C~C
502,Coumarins (1),"c1cccc2c1oc(=O)c([$(C=[OX1]),$(C=[SX1]),$(S=[OX1]),$(C#[NX1]),F,Cl,Br,I,$([CX4]([F,Cl,Br,I])([F,Cl,Br,I])([F,Cl,Br,I]));!$([CX3](=[OX1])[OH1])])[c!H0]2",*c1cc2ccccc2oc1=O
503,Coumarins (2),"[cH1]1[cH1]c2c3[cH1][cH1]c(cc3oc(=O)c2[cH1]c1[OX2][$([CH2]),$([CH3])])[OX2][C!H0]",*Oc1[cH][cH]c2c([cH]1)c(=O)oc1cc(OC)[cH][cH]c12
504,Coumarins (3),c1cccc2c1oc(=[OX1])[c!H0]c2,O=c1ccc2ccccc2o1
505,Coumarins (4),c1cccc2c1nc(=[OX1])[c!H0]c2,O=c1ccc2ccccc2n1
506,Coumarins (5),c1cccc2c1nc(=[NX2])[c!H0]c2,N=c1ccc2ccccc2n1
507,Coumarins (6),"c1([F,Cl,Br,I])cc([F,Cl,Br,I])cc2c1oc(=[NX2H1])c([CX3](=[OX1])[NH2])[c!H0]2",*c1cc(*)c2oc(=N)c(C([NH2])=O)cc2c1
508,Coumarins (7),c1cccc2c1oc(=[NX2])cc2,N=c1ccc2ccccc2o1
509,Maleimides,C1(=[OX1])NC(=[OX1])[CX3H1]=[CX3]1,O=C1C=[CH]C(=O)N1
510,"Michael acceptors (α,β-unsaturated carbonyls)",[CX3!H0!R]=[CX3!R][CX3]=[OX1],C=CC=O
511,Michael acceptors (acrylonitriles),[CX3!H0!R]=[CX3!R][CX2]#[NX1],C=CC#N
512,"Michael acceptors (α,β-unsaturated ketones)",C[CX3H1]=[CX3H1!R][CX3](=[OX1])C,C[CH]=[CH]C(C)=O
513,Michael acceptors (methyl acrylonitrile derivatives),C[CX3H1]=[CX3!R][CX2]#[NX1],C[CH]=CC#N
514,o-Quinones (3),"CC(=[OX1])C(=[OX1])[#6,#7]",*C(=O)C(C)=O
515,o-Quinones (5),CC(=[OX1])C(=S)C,CC(=O)C(C)=S
516,p-Quinones (2),"[#6]1=,:[#6]-,:[#6]=,:[#6]2-,:[#6](=,:[#6]1)-,:[#6](=[OX1])-,:[#6]4-,:[#6]3=,:[#6]2-,:[#8]-,:[#7]=,:[#6]3-,:[#6]=,:[#6]-,:[#6]4",O=C1C2CC=CC3=NOC(=C23)C2=CC=CC=C12
517,p-Quinones (3),"[#6]1-,:[#6]=,:[#6]-,:[#6]=,:[#6]2-,:[#6]1-,:[#6](=[OX1])-,:[#6]4=,:[#6]3-,:[#6]2=,:[#6](-,:[#6](=[OX1])-,:[#7]-,:[#6]3=,:[#6]-,:[#6]=,:[#6]4)O",OC1=C2C3=CC=CCC3C(=O)C3=C2C(=CC=C3)NC1=O
518,Hydroquinone,c1c([OH1])c([OH1])ccc1,[OH]c1ccccc1[OH]
519,N-N Single bound not in a ring,[N!R][N!R],NN
520,Ketal,CC([OX2]C)([OX2]C)C,COC(C)(C)OC
521,Acetal,[CX4H1](C)([OX2]C)([OX2]),CO[CH](C)O
522,Acyl and sulfinyl cyanide,"[$(C(=[OX1])[CX2]#[NX1]),$(S(=[OX1])[CX2]#[NX1])]",*
523,Amidotetrazole,"[#7]1([CX3]=[OX1])-,:[#6]=,:[#7]-,:[#7]=,:[#7]1",O=CN1C=NN=N1
524,Hydrazine and other nucleophilic NH2-groups,"[NX3H2][#7,#8]",*[NH2]
525,Activated halo- and sulfonyl-aromatics,"c1([F,Cl,Br,I,$(C(C)=NO),$([CX2]#[NX1]),$([CX3]=[OX1]),$([CX4](F)(F)F),$([SX4](=[OX1])=[OX1]);!$([CX3](=[OX1])[OH1])])na([F,Cl,Br,I,$([SX4](=[OX1])(=[OX1])C)])a([!#7])a([!#7])a1",**1:*c(*)n*(*):*:1*
526,Rhodanines,N1C(=[SX1])[SX2]C(=C)[CX3]1=[OX1],C=C1SC(=S)NC1=O
527,Acyclic gem-dihalosubstituted carbon atom,"[C!R]([Cl,Br,I])[Cl,Br,I]",*C*
528,Imines,"[N!R]=[C,N]",*=N
529,Michael acceptors (carbonyl containing acrylonitrile derivatives),C[CX3H1]=[CX3!R](C(=[OX1])[!#1]~[!#1])[CX2]#[NX1],*~*C(=O)C(C#N)=[CH]C
530,Over halogenated rings,"a1c([F,Cl,Br,I])c([F,Cl,Br,I])ac([F,Cl,Br,I])a1",*c1*:*c(*)c(*)*1
531,o-Quinones (1),"[CX3]1(=[!#1!#6])[CX3](=[!#1!#6])[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]1",*=C1C=CC=CC1=*
532,o-Quinones (2),CC(=[!#1!#6;!R])C(=[!#1!#6;!R])C,*=C(C)C(=*)C
533,o-Quinones (4),CC(=[!#1!#6;!R])S(=[OX1])(=[OX1]),*=C(C)S(=O)=O
534,p-Quinones (1),"[#6X3]1=,:[#6X3][CX3](=[!#1!#6])[#6X3]=,:[#6X3][#6X3]1(=[!#1!#6])",*=C1C=CC(=*)C=C1
535,Other undesirable policyclic (adamantane derivatives),C1C4CC9CC1CC(C4)C9,C1C2CC3CC1CC(C2)C3
536,"Other undesirable policyclic (1,3,5-triazaadamantane derivatives)",C1N4CN8CC1CN(C4)C8,C1C2CN3CN1CN(C2)C3
537,"Other undesirable policyclic (2,3-dihydro-1H-phenalene derivatives)",c1ccc2c3c1cccc3CCC2,C1Cc2cccc3cccc(c23)C1
538,Other undesirable policyclic (acenaphthene derivatives),c1ccc2c3c1cccc3CC2,C1Cc2cccc3cccc1c23
539,Acid anhydrides and analogues,[!#1](=O)O[!#1]=O,O=*O*=O
540,Acyl halides and analogues,"[C,S](=[O,S])[F,Br,Cl,I]",**=*
541,Cyano carbonyl compounds ,N#CC(=O),N#CC=O
542,Methylendiamines (1),"[!$([C,S]=O)]N([!$([C,S]=O)])[CX4]N([!$([C,S]=O)])[!$([C,S]=O)]",*N(*)CN(*)*
543,Methylendiamines (2),"[!$([C,S]=O)][NH][CX4]N([!$([C,S]=O)])[!$([C,S]=O)]",*[NH]CN(*)*
544,Methylendiamines (3),"[!$([C,S]=O)][NH][CX4][NH][!$([C,S]=O)]",*[NH]C[NH]*
545,N-Acetoxy amines and their thio analogues,"[#7][#8][C,S]=O",NO*=O
546,α-Halogen substituted N-heterocycles,"[F,Br,Cl,I]-cn",*cn
547,Activated haloaromatics,"[F,Cl,Br,I][$(aa[Nv4,S!v2]),$(aaa[Nv4,S!v2]),$(aaaa[Nv4,S!v2])]",**
548,Compounds containing three bonded nitrogen atoms,[NX1]~[NX2]~[NX2],N~N~N
549,Benzyl ammoniums,cC[NX4+],cC[N+]
550,α-Carbonyl ammoniums,C(=O)[#6][NX4+],[N+]CC=O
551,Cations,"[#6+,#17+,#53+,#15+,#16+]",*
552,Enamines,[#6][CX3](!@N)=[CX3][#6],CC=C(C)~N
553,Halogen-bonded heteroatoms,"[!#1&!#6][F,Cl,Br,I]",**
554,Cumulated double bonds,"[C,N]=C=[C,O,N,S]",*=C=*
555,Acetoxy group attached to the aromatic nitrogen,C(=O)Onnn,nnnOC=O
556,Singel acyclic N-N bonds,[#7]!@-N,N~N
557,Activated double bonds (1),[C!H0]=C(C#N)C(=O),C=C(C=O)C#N
558,Activated double bonds (2),[!c][C!H0]=CC=O,*C=CC=O
559,Activated double bonds (3),"[C!H0]=C[S,N]=O",C=C*=O
560,N-Acyl substituted azoheterocycles,nC(=O)[#6],CC(n)=O
561,Singel acyclic N-S bonds,[NR0]-[SR0!v6],NS
562,Acetoxy group attached to the substituted aromatic ring,"C(=O)O[$(aa[Nv4,S!v2]),$(aaa[Nv4,S!v2]),$(aaaa[Nv4,S!v2])]",*OC=O
563,"Oxetanes, thietanes","C1[O,S]CC1",*1CCC1
564,Trihalomethyl ketones,"CC(=O)C([F,Cl,Br,I])([F,Cl,Br,I])[F,Cl,Br,I]",*C(*)(*)C(C)=O
565,Phosphonates,[#6]P(=O)O[#6],COP(C)=O
566,Phosphorus containing compounds ,"NP(=[N,O,S])",*=PN
567,p-Quinones,O=C1C=CC(=O)C=C1,O=C1C=CC(=O)C=C1
568,o-Quinones,O=C1C(=O)C=CC=C1,O=C1C=CC=CC1=O
569,"C, N, O, P and S atoms in unusual valence states","[#6!v4+0,#7!v3+0,#8!v2+0,#15!v3!v5+0,#16!v2!v4!v6+0]",*
570,Sulfurous acid esters,[!#1]OS(=O)O,*OS(O)=O
571,Heteroatom-bonded thiocarbonyls,"C(=S)[O,S,N]",*C=S
572,Thiocarboxylic acids and their derivatives,[CR0](=O)S,O=CS
573,Thiocarbonyls,C(=S)[!#1!H0],*C=S
574,"N-Acetoxy-N,N-dicarbonyl compounds",C(=O)N(C(=O))OC=O,O=CON(C=O)C=O
575,Trifluoromethyl sulfinyls,FC(F)(F)S(=O),O=SC(F)(F)F
576,Non-threevalent nitrogen double-bonded to oxygen,[#6!c][N!v3]=O,CN=O
577,Anthracenes,c12ccccc1cc3ccccc3c2,c1ccc2cc3ccccc3cc2c1
578,Double acyclic N=N and N=S bonds,"[NR0,SR0]=[NR0]",*=N
579,β-Aminonaphtalenes,c1(cc(N)cc2)c2cccc1,Nc1ccc2ccccc2c1
580,Dialkyl(aryl) phosphorus containing compounds,[#6]P[#6],CPC
581,"Iodosos, chlorosos","[Cl,I]=O",*=O
582,Acid grops,"[C,S,P](=O)[OH].[C,S,P](=O)[OH].[C,S,P](=O)[OH].[C,S,P](=O)[OH]",O=*[OH].O=*[OH].O=*[OH].O=*[OH]
583,Phosphocyanates,PC#N,N#CP
584,α-Hydroxy nitriles,N#CC[OH],N#CC[OH]
585,α-Diketones,[CX3R0](=O)[CX3R0](=O),O=CC=O
586,Singel acyclic N-O bonds,[NR0v3]-[OR0],NO
587,Activated double bonds (4),C=C(C#N)(C#N),C=C(C#N)C#N
588,Nitrites,[!#1]ON=O,*ON=O
589,Nitroso compounds,[NX2]=O,N=O
590,"Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca",[!#1;!#6;!#7;!#8;!#9;!#11;!#12;!#15;!#16;!#17;!#19;!#20;!#35;!#53],*
591,Double P=S and P=C bonds,"P=[S,#6]",*=P
592,Pentafluorobenzenes,c1c(F)c(F)c(F)c(F)c1(F),Fc1cc(F)c(F)c(F)c1F
593,Phenanthrenes,c12ccccc1ccc3ccccc23,c1ccc2c(c1)ccc1ccccc12
594,p-Aminoanilines,c1([NH2])ccc(!@[Nv3])cc1,[NH2]c1ccc(~N)cc1
595,Phosphorus derivatives,[P!v5],P
596,Conjugated olefins,[CR0]=[CR0][CR0]=[CR0][CR0]=[CR0][CR0]=[CR0],C=CC=CC=CC=C
597,Carboxylic acid esters,[CX4]C(=O)O[#6][!#1],*COC(C)=O
598,"N,N-Dialkyl aniline derivatives (1)","[CX4][NX3]([CX4])c1cc([$([CX4]),$(O[CX4][CX4])])c([#7])[cH]c1",*c1cc(N(C)C)c[cH]c1N
599,"N,N-Dialkyl aniline derivatives (2)",[CX4][NX3]([CX4])c1c[cH]c([#7])[cH]c1,CN(C)c1c[cH]c(N)[cH]c1
600,"N,N-Dialkyl aniline derivatives (3)",[CX4][NX3]([CX4])c1ccc(C=C)cc1,CN(C)c1ccc(C=C)cc1
601,p-Alkoxy-N-alkyl anilines,[CX4][NH]c1ccc(O[CX4])cc1,C[NH]c1ccc(OC)cc1
602,"p-Alkoxy-N,N-dialkyl anilines",[CX4]N([CX4])c1ccc(O[CX4])cc1,COc1ccc(N(C)C)cc1
603,"N,N-Dialkyl aniline derivatives (4)","[CX4]N([CX4])c1ccc([CX4][$([OH]),$(C=[C!H0]),$(N[CX4])])cc1",*Cc1ccc(N(C)C)cc1
604,"N,N-Dialkyl aniline derivatives (5)","[CX4]N([C!H0])c1[cH][cH]c([$([C!H0!H1]),$([C!H0][C!H0])])[cH][cH]1",*c1[cH][cH]c(N(C)C)[cH][cH]1
605,"N,N-Dialkyl aniline derivatives (6)","[CX4]N([C!H0])c1[cH]c([CX4])c([$([C!H0!H1]),$([C!H0][C!H0])])[cH][cH]1",*c1[cH][cH]c(N(C)C)[cH]c1C
606,Phosphoric anhydrides,P(=O)OP(=O),O=POP=O
607,Five-membered heterocycles (1),"C1(=C)C(=O)[#7,#8,#15,#16]N=C1",C=C1C=N*C1=O
608,Thioxo-thiazolidinones,C1(=S)NC(=O)C(=[#6])S1,C=C1SC(=S)NC1=O
609,Six-membered heterocycles,"[#7,#8,#15,#16]~C1~[#7,#8,#15,#16]~C[#7,#8,#15,#16][CX3](=[#7,#8,#15,#16])[CX3]1(=[C!H0])",*~C1C(=C)C(=*)*C~*~1
610,Glutarimides,C1CC(=O)NC(=O)C1,O=C1CCCC(=O)N1
611,Aliphatic chain,[CD1][CD2][CD2][CD2][CD2][CX4],CCCCCC
612,o-Substituted phenols (1),[OH]c1c(C=NN)cccc1,NN=Cc1ccccc1[OH]
613,p-Substituted phenols,[OH]c1ccc(C=NN)cc1,NN=Cc1ccc([OH])cc1
614,"1,2-Diimines, 1,2-diketones and their thio- and phospho-analogues","[#6][#6](=[#7,#8,#15,#16])[#6](=[#7,#8,#15,#16])[#6,Sv6]",*C(=*)C(=*)C
615,Indolones,O=C1[#7]c2ccccc2C1=N[#7],NN=C1C(=O)Nc2ccccc21
616,NH-Indoles,"[nH]1c([$([CH2]),$([C!H0]N),$([CD3]([CH2])[NH][CH2]),$([CD3]([CH2])[CD2][NH][CH2]),$([#6]=,:[#7,#8,#15,#16])])c([CX4!H0])c2[cH]cccc12",*c1[nH]c2ccc[cH]c2c1C
617,N-Alkyl substituted indoles,"n1([CH2])c([$([CH2]),$([C!H0]N),$([CD3]([CH2])[NH][CH2]),$([CD3]([CH2])[CD2][NH][CH2]),$([#6]=,:[#7,#8,#15,#16])])c([CX4!H0])c2[cH]cccc12",*c1c(C)c2[cH]cccc2n1[CH2]
618,Macrocycles,"[*r10,*r11,*r12,*r13,*r14,*r15,*r16,*r17,*r18,*r19,*r20,*r21,*r22,*r23,*r24,*r25,*r26,*r27,*r28,*r29,*r30]",*
619,o-Substituted phenols (2),[OH]c1c([CX4][#7])cccc1,NCc1ccccc1[OH]
620,N-Allophanoylamides and their thio analogues,"NC(=[O,S])NC(=[O,S])NC=[O,S]",*=CNC(=*)NC(=*)N
621,Tetrahydrofuranyltetrahydropyrans,C1COC(C1)C1CCCCO1,C1CCC(C2CCCO2)OC1
622,Octahydroisoindolones,[C!H0]1NC(=O)C2CCCCC12,O=C1NCC2CCCCC21
623,N-Phenylpyrrole derivatives,N1(c2[!#1]cccc2)C([CX4])=C[C!H0]=C1[CX4],CC1=CC=C(C)N1c1cccc*1
624,"Quinones, quinone-(di)imines and their thio- and phospho-analogues","[#7,#8,#15,#16]=[#6]1-,:[#6]=,:[#6]-,:[#6](=[#7,#8,#15,#16])-,:[#6]=,:[#6]1",*=C1C=CC(=*)C=C1
625,Five-membered heterocycles (2),"[#7]=C1S[CH]=C([$([CH2]),$(c:c)])N1",*C1=[CH]SC(=N)N1
626,Five-membered heterocycles (3),"[#7]=C1SC([$([CH2]),$(C=O)])=C([$([CH2]),$(c:c)])N1",*C1=C(*)SC(=N)N1
627,Tert-butyl carbon atom,c[CX4](c)c,cC(c)c
628,Acethylenes,"[CH2,CH3]C#C[CH2,CH3]",*C#C*
629,α-Halonitriles,"[F,Cl,Br,I][CX4][CX2]#[NX1]",*CC#N
630,Azide tautomers,[#6]-[NX2-][NX2+]#[NX1;0],C[N-][N+]#N
631,Benzthiozolium like compounds,"[#7,#8,#16]1-,:[#6]=,:[#6]-,:[#7+]2=,:[#6,#7]-,:[#6,#7]=,:[#6,#7]-,:[#6,#7]=,:[#6]21",*1C=C[N+]2=**=**=C12
632,Cyanates,"[NX2]=[CX2]=[OX1,SX1]",*=C=N
633,Di-carbonyls,"[#1,#6][CX3](=[OX1])[CX3](=[OX1])[#1,#6]",*C(=O)C(*)=O
634,Haloalkyl,"[C!H0]([#1,#6,#7,#8,#16])[CX4]([#1,Cl,Br,I])([#1,Cl,Br,I])[Cl,Br,I]",*CC(*)(*)*
635,"Haloalkyl group attached to S, N or O atoms","[CX4]([#1,Cl,Br,I])([#1,Cl,Br,I])([Cl,Br,I])[#7,#8,#16]",*C(*)(*)*
636,Haloethylenes,"[CX3!H0]=[CX3]([#1,Cl,Br,I])[Cl,Br,I]",*C(*)=C
637,Halopyridines,"c1([F,Cl,Br,I])n[c,n][c,n][c,n][c,n]1",*c1*:*:*:*n1
638,Heptanes,"[CH3][CH2][CH2][CH2][CH2][CH2][CH2,CH3]",*[CH2][CH2][CH2][CH2][CH2][CH3]
639,N-Oxides (six-membered rings),"[$([OX1-][#7+]1=,:[#6,#7]-,:[#6,#7]=,:[#6,#7]-,:[#6,#7]=,:[#6,#7]1),$([OX1]=[#7v5]1=,:[#6,#7]-,:[#6,#7]=,:[#6,#7]-,:[#6,#7]=,:[#6,#7]1)]",*
640,N-Oxides (five-membered rings),"[$([OX1-][#7+]1=,:[#6,#7]-,:[#6,#7]=,:[#6,#7]-,:[#6,#7,#8,#16]1),$([OX1]=[#7v5]1=,:[#6,#7]-,:[#6,#7]=,:[#6,#7]-,:[#6,#7,#8,#16]1)]",*
641,Phosphorus cations,[#15+],[PH4+]
642,Peroxide like compounds,"O[F,Cl,Br,I]",*O
643,Phosphates,[Pv5X4](=[OX1])([OX2])([OX2])[#6],CP(O)(O)=O
644,Double P=O bonds,[#15]=O,O=P
645,Pyridinium like compounds,"[#6][#7+]1=,:[#6]-,:[#6,#7]=,:[#6]-,:[#6,#7]=,:[#6]1",C[N+]1=C*=C*=C1
646,Quinolizinium like compounds,"[#6,#7]1=,:[#6,#7]-,:[#6,#7]=,:[#7+]2-,:[#6,#7]=,:[#6,#7]-,:[#6,#7]=,:[#6,#7]-,:[#6]2=,:[#6,#7]1",*1=**=[N+]2*=**=*C2=*1
647,Sulfates,"[Sv6X4](=[OX1])(=[OX1])([#8])[#6,#8]",*S(O)(=O)=O
648,Thio aldehydes,"[#6,#1][CX3]([H])=[SX1]",*C([H])=S
649,Thio halogens,"[#16][F,Cl,Br,I]",*S
650,Thioalcohols,"[#6&!$(C(=[OX1,SX1,NX2]))][SX2H1]",C[SH]
651,Thiozolium like compounds,"[#6][#7+]1=,:[#6]-,:[#7,#8,#16]-,:[#6]=,:[#6]1",C[N+]1=C*C=C1
652,Acyl Halides,"[Br,Cl,F,I][CX3](=[OX1])[#1,*&!$([OH1])&!$([SH1])]",*C(*)=O
653,Sulphonyl Halides,"[#6][Sv6X4](=[OX1])(=[OX1])[F,Cl,Br,I]",*S(C)(=O)=O
654,Alkyl Halides,"[CX4][F,Cl,Br,I]",*C
655,Activated Halides,"[$(c([F,Cl,Br,I])c[$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$(c([F,Cl,Br,I])aac[$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])]),$(c([F,Cl,Br,I])n),$(c([F,Cl,Br,I])aan)]",*
656,Anhydrides,[CX3](=[OX1])[OX2][CX3](=[OX1]),O=COC=O
657,Aldehydes (including aminoformyl moieties),"[$([#1,#6][CX3]([H])=[OX1]),$([#7]([#1,#6])([#1,#6])[CX3H1]=[OX1])]",*
658,Nitrosos,[NX2]=[OX1],N=O
659,Picrates,"c1([OH1,O-])c([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])])cc([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])])cc1([$([NX3](=[OX1])=[OX1]),$([NX3+](=[OX1])[O-])])",*c1cc(*)c(*)c(*)c1
660,Perchlorates (periodates),"[$([Clv7X4](=[OX1])(=[OX1])(=[OX1])[OX2,O-]),$([Iv7X4](=[OX1])(=[OX1])(=[OX1])[OX2,O-])]",*
661,Simple anilines and phenols,"[$(c1([NX3]([#1,#6])[#1,#6])ccccc1),$(c1([OH1])ccccc1)]",*
662,Vinyl ketones (Michael acceptors),[CX3]([!R])([!R])=[CX3][CX3](=[OX1])[!$([OH1])!$([OX2][CH2])!$([NH2])!$([CX2]#[NX1])!a],*C(=O)C=C(*)*
663,Metals,[!#1;!#6;!#7;!#8;!#9;!#11;!#12;!#15;!#16;!#17;!#19;!#20;!#35;!#53],*
664,Non-organic chemistry atoms,[!#6!#1!#7!#8!#9!#17!#35!#53!#15!#14!#16],*
665,Atoms not supported in ALOGPS program,[!#1!#6!#7!#8!#16!#15!#9!#17!#35!#53],*
666,Perfluoroalkylated compounds (PFCs),C(F)(F)C(F)(F),FC(F)C(F)F
667,Carbonyl compouns: aldehydes or ketones,"[$([H][CX3]([#1,#6])=[OX1]),$([#6&!$(C#N)][CX3](=[OX1])[#6&!$(C#N)])]",*
668,Thiocarbonyl compounds: thioaldehydes or thioketones,"[$([#1,#6][#6X3](=[SX1])[#1,#6]),$([#6]=[CX2]=[Sv2X1])]",*
669,Thioaldehydes,"[#1][CX3]([#1,#6])=[SX1]",*C([H])=S
670,Thioketones,[#6&!$(C#N)][CX3](=[SX1])[#6&!$(C#N)],CC(C)=S
671,Hydrazones,"[CX3]([#1,#6])([#1,#6])=[NX2][#7X3]([#1,#6&!$([CX3]=[OX1,SX1,NX2])])[#1,#6&!$([CX3]=[OX1,SX1,NX2])]",*C(*)=NN(*)*
672,Semicarbazones,"[#1,#6][CX3]([#1,#6])=[NX2][NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX2])])[CX3](=[OX1])[NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX2])])[#1,#6&!$([CX3]=[OX1,SX1,NX2])]",*C(*)=NN(*)C(=O)N(*)*
673,Thiosemicarbazones,"[#1,#6][CX3]([#1,#6])=[NX2][NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX2])])[CX3](=[SX1])[NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX2])])[#1,#6&!$([CX3]=[OX1,SX1,NX2])]",*C(*)=NN(*)C(=S)N(*)*
674,Oximes,"[#1,#6][CX3]([#1,#6])=[NX2][OH1]",*C(*)=N[OH]
675,Oxime ethers,"[#1,#6][CX3]([#1,#6])=[NX2][OX2][#6&!$([CX3]=[OX1,SX1,NX2])]",*C(*)=NOC
676,Ketene acetal derivatives,"[#1,#6][CX3]([#1,#6])=[CX3]([!#6!#1])[!#6!#1]",*C(*)=C(*)*
677,Carbonyl hydrates,"[CH2,$([CH1][#6]),$([CX4]([#6])[#6])]([OH1])[OH1]",[OH]*[OH]
678,Hemiacetals / Hemiketals,"[CH2,$([CH1][#6]),$([CX4]([#6])[#6])]([OH1])[OX2][#6&!$([CX3]=[OX1,SX1,NX2])]",CO*[OH]
679,Acetals / Ketals,"[CH2,$([CH1][#6]),$([CX4]([#6])[#6])]([OX2][#6&!$([CX3]=[OX1,SX1,NX2])])[OX2][#6&!$([CX3]=[OX1,SX1,NX2])]",CO*OC
680,Hemiaminals,"[CH2,$([CH1][#6]),$([CX4]([#6])[#6])]([OX2][#1,#6&!$([CX3]=[OX1,SX1,NX2])])[NX3]([#1,*])[#1,*]",*O*N(*)*
681,Thiohemiaminals,"[CH2,$([CH1][#6]),$([CX4]([#6])[#6])]([SX2][#1,#6&!$([CX3]=[OX1,SX1,NX2])&!$(C#N)])[NX3]([#1,*])[#1,*]",*S*N(*)*
682,Thioacetals / Thioketals,"[CH2,$([CH1][#6]),$([CX4]([#6])[#6])]([SX2][#6&!$([CX3]=[OX1,SX1,NX2])&!$(C#N)])[SX2,OX2][#6&!$([CX3]=[OX1,SX1,NX2])&!$(C#N)]",C**SC
683,Enols,"[CX3]([#1,#6])([#1,#6])=[CX3]([OH1])[#1,#6]",*C(*)=C(*)[OH]
684,Enolethers,"[CX3]([#1,#6])([#1,#6])=[CX3]([OX2][#6&!$([CX3]([OX2])=[OX1,SX1,NX2,C])])[#1,#6]",*C(*)=C(*)OC
685,Hydroxy compounds: alcohols or phenols,"[#6&!$([CX4]([OH1])[#8,#16,#7,#15])&!$([CX3]([OH1])=[OX1,SX1,NH2,C])][OH1]",C[OH]
686,Alcohols,"[$([CX4][OH1])&!$(C([OH1])[#7,#8,#15,#16,F,Cl,Br,I])]",*
687,Primary alcohols,"[$([#6][CH2][OH1]),$([CH3][OH1])]",*
688,Secondary alcohols,[OH1][CX4H1]([#6])[#6],C[CH](C)[OH]
689,Tertiary alcohols,[CX4]([OH1])([#6])([#6])[#6],CC(C)(C)[OH]
690,"1,2-Diols","[CX4]([OH1])([#1,#6])([#1,#6])[CX4]([OH1])([#1,#6])([#1,#6])",*C(*)([OH])C(*)(*)[OH]
691,"1,2-Aminoalcohols","[CX4]([#1,#6])([#1,#6])([OH1])[CX4]([#1,#6])([#1,#6])[NH2,$([NH1]([CX4][CX4][OH1])[#6&!$([CX3]=[OX1,SX1,NX2,C])])]",*C(*)(*)C(*)(*)[OH]
692,Phenols,c[OH1],c[OH]
693,Diphenols,"[$(c([OH1])c([OH1])),$(c([OH1])[aR1]c([OH1])),$(c1([OH1])aac([OH1])aa1)]",*
694,Enediols,"[CX3]([#1,#6])([OH1])=[CX3]([#1,#6])([OH1])",*C([OH])=C(*)[OH]
695,Dialkylethers,"[CX4&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))][OX2][CX4&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))]",COC
696,Alkylarylethers,"[CX4&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))][OX2]c",COc
697,Diarylethers,c[OX2&!$([OX2r3])]c,cOc
698,Hydroperoxides,"[#1,#6][OX2][OX2H1]",*O[OH]
699,Hydrazine derivatives,"[$([NX4]([#1,#6])([#1,#6])([#1,#6])),$([NX3]([#1,#6])([#1,#6])),$([NX2]=[#1,#6])][$([NX4]([#1,#6])([#1,#6])([#1,#6])),$([NX3]([#1,#6])([#1,#6])),$([NX2]=[#1,#6])]",**
700,Primary aliphatic amines,"[NX3H2][CX4&!$([CX4]([NH2])[O,N,S,P])]",C[NH2]
701,Primary aromatic amines,[NX3H2]c,c[NH2]
702,Secondary aliphatic amines,"[NX3H1]([CX4&!$([CX4]([NX3H1])[O,S,N,P])])[CX4&!$([CX4]([NX3H1])[O,S,N,P])]",C[NH]C
703,Secondary mixed amines (aryl alkyl),"c[NX3H1][CX4&!$([CX4]([NX3H1])[O,N,S,P])]",c[NH]C
704,Secondary aromatic amines,[NX3H1](c)c,c[NH]c
705,Tertiary aliphatic amines,"[NX3]([CX4&!$([CX4]([NX3])[O,S,N,P])])([CX4&!$([CX4]([NX3])[O,S,N,P])])[CX4&!$([CX4]([NX3])[O,S,N,P])]",CN(C)C
706,Tertiary mixed amines (aryl alkyl),"c[NX3]([CX4&!$([CX4]([NX3])[O,N,S,P])])[c,CX4&!$([CX4]([NX3]c)[O,S,N,P])]",*N(c)C
707,Quaternary ammonium salts,"[NX4,NX4+]([#6])([#6])([#6])[#6]",C*(C)(C)C
708,"Halogen derivatives (alkyl, alkenyl, aryl)","[CX4,CX3,c;!$([#6]=[OX1])][F,Cl,Br,I]",**
709,Aryl fluorides,aF,*F
710,Aryl chlorides,aCl,*Cl
711,Aryl bromides,aBr,*Br
712,Aryl iodides,aI,*I
713,Organolithium compounds,[Li][#6],[Li]C
714,Organomagnesium compounds,[Mg][#6],C[Mg]
715,Carboxylic acid derivatives,"[#1,#6][CX3](=[OX1])[!#1!#6!$([SH1,SX2])]",*C(*)=O
716,Carboxylic acid salts,"[#1,#6][CX3](=[OX1])[OX1-]",*C(=O)[O-]
717,Carboxylic acid amides,"[#1,#6][CX3](=[OX1])[NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX1])])[#1,#6&!$([CX3]=[OX1,SX1,NX1])]",*C(=O)N(*)*
718,Carboxylic acid primary amides,"[#1,#6][CX3](=[OX1])[NX3H2]",*C([NH2])=O
719,Carboxylic acid secondary amides,"[#1,#6][CX3](=[OX1])[NX3H1][#6&!$([CX3]=[OX1,SX1,NX2])]",*C(=O)[NH]C
720,Carboxylic acid tertiary amides,"[#1,#6][CX3](=[OX1])[NX3]([#6&!$([CX3]=[OX1,SX1,NX2])])[#6&!$([CX3]=[OX1,SX1,NX2])]",*C(=O)N(C)C
721,Lactams,"[#6R][CX3R](=[OX1])[NX3R]([#1,#6&!$([CX3]=[OX1,SX1,NX2])])[#6R&!$([CX3R]=[OX1,SX1,NX2])]",*N(C)C(C)=O
722,Carboxylic acid hydrazides,"[$([#6,#1][#6X3](=[OX1])[#7X3&!$([#7X3]([*]=[OX1,SX1])[#7X3]([*]=[OX1,SX1]))][#7X3]),$(C1(=O)[NX3][NX3]C(=O)cc1)]",*
723,Carboxylic acid azides,"[#1,#6][CX3](=[OX1])[$([NX2]=[NX2+]=[NX1-]),$([NX2]=[NX2+]=N),$([NX2-]-[NX2+]#[NX1])]",*C(*)=O
724,Hydroxamic acids,"[#1,#6][CX3](=[OX1])[NX3][OH1]",*C(=O)N[OH]
725,Carboxylic acid amidines,"[#1,#6][NX2]=[CX3]([#1,#6])[NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX2])])[#1,#6&!$([CX3]=[OX1,SX1,N])]",*N=C(*)N(*)*
726,Carboxylic acid amidrazones,"[#1,#6][NX2]=[CX3]([#1,#6])[NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX2])])[NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX2])])[#1,#6&!$([CX3]=[OX1,SX1,NX2])]",*N=C(*)N(*)N(*)*
727,Nitriles,"[#1,#6&!$([CX3]=[OX1,SX1])][CX2]#[NX1]",*C#N
728,Acyl fluorides,"[#1,#6][CX3](=[OX1])F",*C(=O)F
729,Acyl chlorides,"[#1,#6][CX3](=[OX1])Cl",*C(=O)Cl
730,Acyl bromides,"[#1,#6][CX3](=[OX1])Br",*C(=O)Br
731,Acyl iodides,"[#1,#6][CX3](=[OX1])I",*C(=O)I
732,Acyl cyanides,"[#1,#6][CX3](=[OX1])[CX2]#[NX1]",*C(=O)C#N
733,Imido esters,"[#1,#6][CX3](=[NX2][#1,#6])[OX2][#6&!$([CX3]=[OX1,SX1,NX2,C])]",*N=C(*)OC
734,Thiocarboxylic acid derivatives,"[$([#1,#6][CX3](=[SX1])[!#1!#6]),$([#1,#6][CX3](=[OX1])[SX2])]",*
735,Thiocarboxylic acids,"[$([#1,#6][CX3](=[SX1])[OH1,SH1]),$([#1,#6][CX3](=[OX1])[SH1])]",*
736,Thiocarboxylic acid esters,"[$([#1,#6][CX3](=[SX1])[OX2,SX2][#6&!$([CX3]=[OX1,SX1,NX2])]),$([#1,#6][CX3](=[OX1])[SX2][#6&!$([CX3]=[OX1,SX1,NX2])])]",*
737,Thiolactones,"[$([#6R][CX3R](=[SX1])[OX2R,SX2R][#6R&!$([CX3R]=[OX1,SX1,NX2])]),$([#6R][CX3R](=[OX1])[SX2R][#6R&!$([CX3R]=[OX1,SX1,NX2])])]",*
738,Thiocarboxylic acid amides,"[#1,#6][CX3](=[SX1])[NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX1])])[#1,#6&!$([CX3]=[OX1,SX1,NX1])]",*C(=S)N(*)*
739,Thiolactams,"[#6R][CX3R](=[SX1])[NX3R]([#1,#6&!$([CX3]=[OX1,SX1,NX2])])[#6R&!$([CX3R]=[OX1,SX1,NX2])]",*N(C)C(C)=S
740,Imidothioesters,"[#1,#6][CX3](=[NX2][#1,#6])[SX2][C&!$([CX3]=[OX1,SX1,NX2])]",*N=C(*)SC
741,Oxohetarenes,"[$(c(=[OX1])[$(n[#1,#6]),o,s]),$(c(=[OX1])a[$(n[#1,#6]),o,s]),$(c(=[OX1])aa[$(n[#1,#6]),o,s]),$(c(=[OX1])aaa[$(n[#1,#6]),o,s])]",*
742,Thioxohetarenes,"[$(c(=[SX1])[$(n[#1,#6]),o,s]),$(c(=[SX1])a[$(n[#1,#6]),o,s]),$(c(=[SX1])aa[$(n[#1,#6]),o,s]),$(c(=[SX1])aaa[$(n[#1,#6]),o,s])]",*
743,Iminohetarenes,"[$(c(=N)[$(n[#1,#6]),o,s]),$(c(=N)a[$(n[#1,#6]),o,s]),$(c(=N)aa[$(n[#1,#6]),o,s]),$(c(=N)aaa[$(n[#1,#6]),o,s])]",*
744,Orthocarboxylic acid derivatives,"[CX4&!$([CX4]([F,Cl,Br,I])([F,Cl,Br,I])([F,Cl,Br,I]))]([#1,#6&!$([CX3]=[OX1,SX1,NX2])])([!#1!#6])([!#1!#6])[!#1!#6]",*C(*)(*)*
745,Carboxylic acid orthoesters,"[#1,#6][CX4]([OX2][#6&!$([CX3]=[OX1,SX1,NX2,C])])([OX2][#6&!$([CX3]=[OX1,SX1,NX2,C])])[OX2][#6&!$([CX3]=[OX1,SX1,NX2,C])]",*C(OC)(OC)OC
746,Carboxylic acid amide acetals,"[CH1,$([CX4][#6])]([OX2][#6&!$([CX3]=[OX1,SX1,NX2,C])])([OX2][#6&!$([CX3]=[OX1,SX1,NX2,C])])[NX3]([#1,*])[#1,*]",*N(*)*(OC)OC
747,Carboxylic acid imides,[CX3](=[OX1])[NX3][CX3](=[OX1]),O=CNC=O
748,Carboxylic acid unsubstituted imides,[CX3](=[OX1])[NX3H1][CX3](=[OX1]),O=C[NH]C=O
749,Carboxylic acid substituted imides,[CX3](=[OX1])[NX3H0][CX3](=[OX1]),O=CNC=O
750,CO2 derivative (general),"[$([Cv4X4]([!#1!#6])([!#1!#6])([!#1!#6])[!#1!#6]),$([CX3](=[!#1!#6])([!#1!#6])[!#1!#6]),$([CX2](=[!#1!#6])=[!#1!#6]),$([CX2](#[!#1!#6])[!#1!#6])]",*
751,Carbonic acid derivatives,"[$([CX3](=[OX1])([!#1!#6])[!#1!#6])&!$([CX3](=[OX1])([#7,#16X2,#15,#5])[#8X2,#16X2,#7,#15,#5])]",*
752,Carbonic acid monoesters,"[OH1][CX3](=[OX1])[OX2][#6&!$([CX3]=[OX1,SX1,NX2])]",COC(=O)[OH]
753,Carbonic acid diesters,"[#6&!$([CX3]=[OX1,SX1,NX2])][OX2][CX3](=[OX1])[OX2][#6&!$([CX3]=[OX1,SX1,NX2])]",COC(=O)OC
754,Carbonic acid ester halides,"[#6][OX2][CX3](=[OX1])[F,Cl,Br,I]",*C(=O)OC
755,Thiocarbonic acid derivatives,"[$([CX3](=[SX1])([!#1!#6])[!#1!#6])&!$([CX3](=[SX1])([#7,#16X2,#15,#5])[#8X2,#16X2,#7,#15,#5]),$([CX3](=[OX1])([!#1!#6])[SX2])&!$([CX3](=[OX1])([#7,#15,#5])[#8X2,#16X2,#7,#15,#5])]",*
756,Thiocarbonic acid monoesters,"[$([OH1,SH1][CX3](=[SX1])[OX2,SX2][#6&!$([CX3]=[OX1,SX1,NX2])]),$([OH1][CX3](=[OX1])[SX2][#6&!$([CX3]=[OX1,SX1,NX2])]),$([SH1][CX3](=[SX1,OX1])[OX2,SX2][#6&!$([CX3]=[OX1,SX1,NX2])])]",*
757,Thiocarbonic acid diesters,"[$([#6&!$([CX3]=[OX1,SX1,NX2])][OX2,SX2][CX3](=[SX1])[OX2,SX2][#6&!$([CX3]=[OX1,SX1,NX2])]),$([#6&!$([CX3]=[OX1,SX1,NX2])][SX2][CX3](=[OX1])[OX2,SX2][#6&!$([CX3]=[OX1,SX1,NX2])])]",*
758,Thiocarbonic acid ester halides,"[$([#6&!$([CX3]=[OX1,SX1,NX2])][OX2,SX2][CX3](=[SX1])[F,Cl,Br,I]),$([#6&!$([CX3]=[OX1,SX1,NX2])][SX2][CX3](=[OX1])[F,Cl,Br,I])]",*
759,Carbamic acid derivatives,"[NX3]([#1,*])([#1,*])[CX3](=[OX1])[!#1!#6!#16!$([Pv5])]",*C(=O)N(*)*
760,Carbamic acid,[OH1][CX3](=[OX1])[NX3],NC(=O)[OH]
761,Carbamic acid esters (urethanes),"[#6][OX2][CX3](=[OX1])[NH2,NH1,NX3]",*C(=O)OC
762,Carbamic acid halides,"[F,Cl,Br,I][CX3](=[OX1])[NX3]",*C(N)=O
763,Thiocarbamic acid derivatives,"[$([NX3&!$([NX3]([CX3]=[SX1])[CX3]=[OX1,SX1,NX2])][CX3](=[SX1])[!#1!#6!#7!$([Pv5])]),$([NX3&!$([NX3]([CX3]=[OX1])[CX3]=[OX1,SX1,NX2])][CX3](=[OX1])[SH1,SX2])]",*
764,Thiocarbamic acids,"[$([OH1,SH1][CX3](=[SX1])[NX3]),$([SH1][CX3](=[OX1])[NX3])]",*
765,Thiocarbamic acid esters,"[$([#6][OX2,SX2][CX3](=[SX1])[NX3&!$([NX3]([CX3]=[OX1,SX1])[CX3]=[OX1,SX1])]),$([#6][SX2][CX3](=[OX1])[NX3&!$([NX3]([CX3]=[OX1,SX1])[CX3]=[OX1,SX1])])]",*
766,Thiocarbamic acid halides,"[F,Cl,Br,I][CX3](=[SX1])[NX3]",*C(N)=S
767,Isoureas,"[NX3&!$([NX3]([CX3]=[OX1,SX1,NX2])([CX3]=[OX1,SX1,NX2]))]([#1,#6])([#1,#6])[CX3]([OX2])=[NX2][#1,#6]",*N=C(O)N(*)*
768,Isothioureas,"[NX3&!$([NX3]([CX3]=[OX1,SX1,NX2])([CX3]=[OX1,SX1,NX2]))]([#1,#6])([#1,#6])[CX3]([S&!$([SX2]([CX3]=N)C=C)])=[NX2][#1,#6]",*N=C(S)N(*)*
769,Guanidines,"N[CX3](=[NX2][#1,#6])N",*N=C(N)N
770,Semicarbazides,"[$([NX3][CX3](=[OX1])[NX3&!$([NX3]([CX3]=[OX1,SX1])[NX3][CX3]=[OX1,SX1])][NX3])&!$([NX3][CX3](=[OX1])[NX3]N=C)]",*
771,Thiosemicarbazides,"[$([NX3][CX3](=[SX1])[NX3&!$([NX3]([CX3]=[OX1,SX1])[NX3][CX3]=[OX1,SX1])][NX3])&!$([NX3][CX3](=[SX1])[NX3]N=C)]",*
772,Isonitriles,"[#6&!$([CX3]=[OX1,SX1])][$([NX2+]#[CX1-]),$([NX2]#[CX1])]",*C
773,Sulfuric acid derivatives,[!#1!#6][Sv6X4](=[OX1])(=[OX1])[!#1!#6],*S(*)(=O)=O
774,Sulfuric acid,"[OH1,O-][Sv6X4](=[OX1])(=[OX1])[OX2,O-]",*S(*)(=O)=O
775,Sulfuric acid monoesters,"[#6][OX2][Sv6X4](=[OX1])(=[OX1])[OH1,O-]",*S(=O)(=O)OC
776,Sulfuric acid diesters,[#6][OX2][Sv6X4](=[OX1])(=[OX1])[OX2][#6],COS(=O)(=O)OC
777,Sulfuric acid amide esters,[#6][OX2][Sv6X4](=[OX1])(=[OX1])N,COS(N)(=O)=O
778,Sulfuric acid amides,"[OH1,O-][Sv6X4](=[OX1])(=[OX1])N",*S(N)(=O)=O
779,Sulfuric acid diamides,N[Sv6X4](=[OX1])(=[OX1])N,NS(N)(=O)=O
780,Sulfuryl halides,"[!#1!#6][Sv6X4](=[OX1])(=[OX1])[F,Cl,Br,I]",*S(*)(=O)=O
781,Sulfonic acid derivatives,[#6][Sv6X4](=[OX1])(=[OX1])[!#1!#6],*S(C)(=O)=O
782,Sulfonic acids,"[#6][Sv6X4](=[OX1])(=[OX1])[OH1,O-]",*S(C)(=O)=O
783,Sulfonyl halides,"[#6][Sv6X4](=[OX1])(=[OX1])[F,Cl,Br,I]",*S(C)(=O)=O
784,Sulfones,"[#6][Sv6X4](=[OX1,SX1,NX2])(=[OX1,SX1,NX2])[#6]",*=S(=*)(C)C
785,Sulfinic acid derivatives,[#6][Sv4X3](=[OX1])[!#1!#6],*S(C)=O
786,Sulfinic acids,"[#6][Sv4X3](=[OX1])[OH1,O-]",*S(C)=O
787,Sulfinic acid esters,[#6][Sv4X3](=[OX1])[OX2][#6],COS(C)=O
788,Sulfinic acid halides,"[#6][Sv4X3](=[OX1])[F,Cl,Br,I]",*S(C)=O
789,Sulfinic acid amides,"[#6][Sv4X3](=[OX1])[NX3&!$([NX3][CX3]=[OX1,SX1,NX2])]",CS(N)=O
790,Sulfenic acid derivatives,[#6][Sv2X2][!#6!#1!S],*SC
791,Sulfenic acids,"[#6&!$([CX3]=[SX1,OX1,NX2])][Sv2X2][OH1]",CS[OH]
792,Sulfenic acid esters,"[#6&!$([CX3]=[SX1,OX1,NX2])][Sv2X2][OX2][#6]",COSC
793,Sulfenic acid halides,"[#6&!$([CX3]=[SX1,OX1,NX2])][Sv2X2][F,Cl,Br,I]",*SC
794,Sulfenic acid amides,"[#6&!$([CX3]=[SX1,OX1,NX2])][Sv2X2][NX3]([#6&!$([CX3]=[OX1,SX1,NX2])])[#6&!$([CX3]=[OX1,SX1,NX2])]",CSN(C)C
795,Alkylthiols,"[C&!$([CX3]=[OX1,SX1,N,C])&!$(C#N)][Sv2H1]",C[SH]
796,Thiophenols,c[Sv2H1],c[SH]
797,Phosphoric acid derivatives,"[OX1]=[Pv5X4]([H,!#6!$([SX2])])([H,!#6!$([SX2])])[H,!#6!$([SX2])]",*P(*)(*)=O
798,Phosphoric acids,[OX1]=[Pv5X4]([OH1])([O])[O],OP(O)(=O)[OH]
799,Phosphoric acid esters,[OX1]=[Pv5X4]([OX2][#6])([!#6!$([SX2])])[!#6!$([SX2])],*P(*)(=O)OC
800,Phosphoric acid halides,"[OX1]=[Pv5X4]([F,Cl,Br,I])([!#6!$([SX2])])[!#6!$([SX2])]",*P(*)(*)=O
801,Phosphoric acid amides,[OX1]=[Pv5X4]([NX3])([!#6!$([SX2])])[!#6!$([SX2])],*P(*)(N)=O
802,Thiophosphoric acid derivatives,"[$([SX1]=[Pv5X4]([H,!#6])([H,!#6])[H,!#6]),$([OX1]=[Pv5X4]([SX2])([H,!#6])[H,!#6])]",*
803,Thiophosphoric acids,"[$([SX1]=[Pv5X4]([OH1,SH1])([O,S])[O,S]),$([OX1]=[Pv5X4]([SH1])([O,S])[O,S])]",*
804,Thiophosphoric acid esters,"[$([SX1]=[Pv5X4]([OX2,SX2][#6])([!#6])[!#6]),$([OX1]=[Pv5X4]([SX2][#6])([!#6])[!#6])]",*
805,Thiophosphoric acid halides,"[$([SX1]=[Pv5X4]([F,Cl,Br,I])([!#6])[!#6]),$([OX1]=[Pv5X4]([F,Cl,Br,I])([SX2,SH1])[!#6])]",*
806,Thiophosphoric acid amides,"[$([SX1]=[Pv5X4]([NX3])([!#6])[!#6]),$([OX1]=[Pv5X4]([NX3])([SX2,SH1])[!#6])]",*
807,Phosphonic acid derivatives,[OX1]=[Pv5X4]([#6])([!#6])[!#6],*P(*)(C)=O
808,Phosphonic acids,[OX1]=[Pv5X4]([#6])([OH1])O,CP(O)(=O)[OH]
809,Phosphonic acid esters,[OX1]=[Pv5X4]([#6])([OX2][#6])[!#6],*P(C)(=O)OC
810,Phosphines,[Pv3X3]([#6])([#6])[#6],CP(C)C
811,Phosphinoxides,[Pv5X4](=[OX1])([#6])([#6])[#6],CP(C)(C)=O
812,Boronic acid derivatives,[Bv3X3]([#6])([!#6])[!#6],*B(*)C
813,Boronic acids,"[BX3]([#6])([OH1,SH1])[O,S]",*B(*)C
814,Boronic acid esters,"[BX3]([#6])([OX2][#6])[H,!#6]",*B(C)OC
815,Aromatic compounds,[a!r0],*
816,Heterocyclic compounds,[*R]~[*R&!#6]~[*R],*~*~*
817,Aromatic heterocyclic compounds,[a!#6!r0],*
818,α-Aminoacids,"[OH1][CX3](=[OX1])[CX4]([#1,#6])([#1,#6])[NH2,$([NH1]([#6])[#6])&!$([NH1](CC(=O)[OH1])[CX3]=[OX1,SX1])]",*C(*)(*)C(=O)[OH]
819,α-Hydroxyacids,"[OH1][CX3](=[OX1])[CX4]([OH1])[#1,#6]",*C([OH])C(=O)[OH]
820,"1,2-Diamines","[NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX2,C])])([#1,#6&!$([CX3]=[OX1,SX1,NX2,C])])[CX4][CX4][NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX2,C])])([#1,#6&!$([CX3]=[OX1,SX1,NX2,C])])",*N(*)CCN(*)*
821,"1,2-Dithiols","[CX4]([SH1])([#1,#6])([#1,#6])[CX4]([SH1])([#1,#6])([#1,#6])",*C(*)([SH])C(*)(*)[SH]
822,"1,2-Aminothiols","[SH1][CX4][CX4][NX3]([#1,#6&!$([CX3]=[OX1,SX1,NX2,C])])([#1,#6&!$([CX3]=[OX1,SX1,NX2,C])])",*N(*)CC[SH]
823,α-Oxoacids,"[OH1][CX3](=[OX1])[CX3](=[OX1])[#1,#6]",*C(=O)C(=O)[OH]
824,"α, β-Unsaturated carboxylic acids",[OH1][CX3](=[OX1])[CX3]=[CX3],C=CC(=O)[OH]
825,Dithiophenols,"[$(c([SH1])c([SH1])),$(c([SH1])[aR1]c([SH1])),$(c1([SH1])aac([SH1])aa1)]",*
826,Aminothiophenols,"[$(c([SH1])c[NX3]([#1,#6])[#1,#6]),$(c([SH1])[aR1]c[NX3]([#1,#6])[#1,#6]),$(c1([SH1])aac([NX3]([#1,#6])[#1,#6])aa1)]",*
827,Aryl halides,"a[F,Cl,Br,I]",**
828,Primary amines,"[NX3H2][c,CX4&!$([CX4]([NH2])[O,N,S,P])]",*[NH2]
829,Secondary amines,"[NX3H1]([c,CX4&!$([CX4]([NX3H1])[O,S,N,P])])[c,CX4&!$([CX4]([NX3H1])[O,S,N,P])]",*[NH]*
830,Tertiary amines,"[NX3]([c,CX4&!$([CX4]([NX3])[O,S,N,P])])([c,CX4&!$([CX4]([NX3])[O,S,N,P])])[c,CX4&!$([CX4]([NX3])[O,S,N,P])]",*N(*)*
831,"Conjugated alkadienes (1,3-alkadienes)",[CX3]=[CX3][CX3]=[CX3],C=CC=C
832,"Unconjugated alkadienes (1,4-alkadienes)",[CX3]=[CX3][CX4][CX3]=[CX3],C=CCC=C
833,Alkynyl halides,"[F,Cl,Br,I][CX2]#[CX2]",*C#C
834,Benzyl halides,"a[CX4][F,Cl,Br,I]",*C*
835,Benzyl  fluorides,a[CX4]F,*CF
836,Benzyl  chlorides,a[CX4]Cl,*CCl
837,Benzyl bromides,a[CX4]Br,*CBr
838,Benzyl iodides,a[CX4]I,*CI
839,Alkali metals,"[#3,#11,#19,#37,#55,#87]",*
840,Alkaline earth metals,"[#4,#12,#20,#38,#56,#88]",*
841,Transition metals,"[#21,#22,#23,#24,#25,#26,#27,#28,#29,#30,#39,#40,#41,#42,#43,#44,#45,#46,#47,#48,#72,#73,#74,#75,#76,#77,#78,#79,#80,#104,#105,#106,#107,#108,#109,#110,#111,#112]",*
842,Lanthanoids,"[#57,#58,#59,#60,#61,#62,#63,#64,#65,#66,#67,#68,#69,#70,#71]",*
843,Actinoids,"[#89,#90,#91,#92,#93,#94,#95,#96,#97,#98,#99,#100,#101,#102,#103]",*
844,Post-transition metals,"[#13,#31,#49,#50,#81,#82,#83,#113,#114,#115,#116]",*
845,Metalloids,"[#5,#14,#32,#33,#51,#52,#84]",*
846,Nonmetals,"[#1,#6,#7,#8,#15,#16,#34,#9,#17,#35,#53,#85,#117,#2,#10,#18,#36,#54,#86,#118]",*
847,Halogens,"[#9,#17,#35,#53,#85,#117]",*
848,Noble gases,"[#2,#10,#18,#36,#54,#86,#118]",*
849,Chalcogens (oxygen group),"[#8,#16,#34,#52,#84,#116]",*
850,Pnictogens (nitrogen group),"[#7,#15,#33,#51,#83]",*
851,Tetragens (carbon group),"[#6,#14,#32,#50,#8,#114]",*
852,Thioenolethers,"[CX3]([#1,#6])([#1,#6])=[CX3]([SX2][#6&!$([CX3]([OX2])=[OX1,SX1,NX2,C])])[#1,#6]",*C(*)=C(*)SC
853,Thioenols,"[CX3]([#1,#6])([#1,#6])=[CX3]([SH1])[#1,#6]",*C(*)=C(*)[SH]
854,Enethiodiols,"[CX3]([#1,#6])([SH1])=[CX3]([#1,#6])([SH1])",*C([SH])=C(*)[SH]
855,Alkynyl alcohols,[CX2]#[CX2][OH1],C#C[OH]
856,Alkynyl thiols,[CX2]#[CX2][SH1],C#C[SH]
857,Thioquinones,"[$([#6X3]1=,:[#6X3]-,:[#6X3](=[SX1])-,:[#6X3]=,:[#6X3]-,:[#6X3]1(=[OX1])),$([#6X3]1(=[OX1])-,:[#6X3](=[OX1,SX1])-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]1)]",*
858,4halo_pyrimidine_2_6EWG,"n1c([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[n;R1]c([F,Cl,Br,I])cc1([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])",*c1cc(*)nc(*)n1
859,phos_serine_warhead,NC(COP(O)(O)=O)C(O)=O,NC(COP(O)(O)=O)C(O)=O
860,phos_threonine_warhead,NC(C(C)OP(O)(O)=O)C(O)=O,CC(OP(O)(O)=O)C(N)C(O)=O
861,phos_tyrosine_warhead,NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O,NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O
862,sulphonyl_cyanide,S(=O)(=O)C#N,N#CS(=O)=O
863,trifluoroacetate_thioester,C(F)(F)(F)C(=O)S,O=C(S)C(F)(F)F
864,2halo_pyrazine_5EWG,"[n;R1]1c([F,Cl,Br,I])[c;!$(c-N)]nc([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[c;!$(c-N)]1",*c1cnc(*)cn1
865,activated_4mem_ring,"[#6]1~[$(C(=O)),$(S(=O))]~[O,S,N]~[$(C(=O)),$(S(=O))]1",*1~*~C*~1
866,halo_5heterocycle_bis_EWG,"[n,o,s]1c([$(S(=O)(=O)),$([F,Cl]),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))])c([$(S(=O)(=O)),$([F,Cl]),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))])nc1([Cl,Br,I])",*c1*c(*)c(*)n1
867,hydroxamate_warhead,C([N;H1]([O;D1]))=O,ONC=O
868,thiol_warhead,NC(C[S;D1])C(O)=O,NC(CS)C(O)=O
869,activated_vinyl_sulfonate,"O(-S(=O)(=O))C=[$(C(S(=O)(=O))),$(C(C(F)(F)(F))),$(C(C#N)),$(C(N(=O)(=O))),$(C([N+](=O)[O-])),$(C(C(=O)));!$(C(N))]",*=CO[SH](=O)=O
870,acyl_cyanide,C(=O)-C#N,N#CC=O
871,pentafluorophenylester,C(=O)Oc1c(F)c(F)c(F)c(F)c1(F),O=COc1c(F)c(F)c(F)c(F)c1F
872,vinyl_carbonyl_EWG,"[C;!R]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])=[C;!R]([C;!R](=O))([!$([#8]);!$([#7])])",*C(*)=C(*)C=O
873,4halo_pyrimidine_5EWG,"n1c[n;R1]c([F,Cl,Br,I])[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])c1",*C1cncnc1*
874,alpha_halo_EWG,"[$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-])]-[CH,CH2]-[Cl,Br,I,$(O(S(=O)(=O)))]",***
875,2halo_pyrazine_3EWG,"[n;R1]1c([F,Cl,Br,I])c([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])ncc1",*c1nccnc1*
876,boron_warhead,"[C,c]~[#5]",*~B
877,diamino_sulfide,"[N,n]~[S;!R;D2]~[N,n]",*~S~*
878,dicarbonyl_sulfonamide,"[$(N(-C(=O))(-C(=O))(-S(=O))),$(n([#6](=O))([#6](=O))([#16](=O)))]",*
879,acyl_imidazole,"[C;!$(C-N)](=O)n1[c;H1,$([#6]([*;!R]))]n[c;H1,$(c([*;!R]))][c;H1,$(c([*;!R]))]1",O=Cn1ccnc1
880,halo_phenolic_sulfonyl,"S(=O)Oc1c([Cl,F])[cH1,$(c[F,Cl])]c([F,Cl])[cH1,$(c[F,Cl])]c1([F,Cl])",*c1*c(*)c(OS=O)c(*)*1
881,oxaziridine,"C1~[O,S]~N1",*1~CN~1
882,sulf_D3_nitrogen,"[S;D3](-N)(-[c,C])(-[c,C])",*[SH](*)N
883,2halo_pyridine_3EWG,"[n;R1]1[c;!$(c=O)]([F,Cl,Br,I])c([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[c;!$(c-N)]c[c;!$(c-N)]1",*c1cccnc1*
884,2halo_pyridine_5EWG,"[n;R1]1[c;!$(c=O)]([F,Cl,Br,I])c[c;!$(c-N)]c([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])[c;!$(c=O);!$(c-N)]1",*c1ccc(*)nc1
885,halo_olefin_bis_EWG,"C([Cl,Br,I,$(O(S(=O)(=O)))])=C([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])",*C=C(*)*
886,hyperval_sulfur,"[$([#16&D3]),$([#16&D4])]=,:[#6]",*=C
887,ortho_hydroiminoquinone,c1c([N;D1])c([N;D1])c[cH1][cH1]1,Nc1c[cH][cH]cc1N
888,keto_def_heterocycle,"[$(c([C;!R;!$(C-[N,O,S]);!$(C-[H])](=O))1naaaa1),$(c([C;!R;!$(C-[N,O,S]);!$(C-[H])](=O))1naa[n,s,o]1)]",*
889,trichloromethyl_ketone,[$(C(=O));!$(C-N);!$(C-O);!$(C-S)]C(Cl)(Cl)(Cl),*C(Cl)(Cl)Cl
890,phosphorus_phosphorus_bond,P~P,P~P
891,monofluoroacetate,"[C;H2](F)C(=O)[O,N,S]",*C(=O)CF
892,aryl_phosphonate,P(=O)-[O;!R]-a,*OP=O
893,cyanohydrin,"[C;X4](-[OH,NH1,NH2,SH])(-C#N)",*CC#N
894,activated_vinyl_ester,"O=COC=[$(C(S(=O)(=O))),$(C(C(F)(F)(F))),$(C(C#N)),$(C(N(=O)(=O))),$(C([N+](=O)[O-])),$(C(C(=O)));!$(C(N))]",*=COC=O
895,thio_hydroxamate,"[S;D2]([$(N(=C)),$(N(-S(=O)(=O))),$(N(-C(=O)))])",*S
896,halo_imino,"C(=[#7])([Cl,Br,I,$(O(S(=O)(=O)))])",*C=N
897,activated_acetylene,"[$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))]C#[C;!$(C-N);!$(C-n)]",*C#C
898,acyl_pyrazole,"[C;!$(C-N)](=O)n1n[c;H1,$(c([*;!R]))][c;H1,$(c([*;!R]))][c;H1,$(c([*;!R]))]1",O=Cn1cccn1
899,sulfonyl_heteroatom,"[!#6;!#1;!#11;!#19]O(S(=O)(=O)(-[C,c]))",*OS(*)(=O)=O
900,triamide,"[$(N(-C(=O))(-C(=O))(-C(=O))),$(n([#6](=O))([#6](=O))([#6](=O)))]",*
901,acyclic_imide,"[C,c][C;!R](=O)[N;!R][C;!R](=O)[C,c]",*C(=O)NC(*)=O
902,4halo_pyridine_3EWG,"[n;R1]1[c;!$(c=O);!$(c-N)][#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])c([F,Cl,Br,I])c[c;!$(c=O);!$(c-N)]1",*C1cnccc1*
903,acyl_123_triazole,"[#7;R1]1=,:[#7;R1]-,:[#7;R1](-C(=O))-,:[#6]=,:[#6]1",O=CN1C=CN=N1
904,alpha_dicarbonyl,C(=O)!@C(=O),O=C~C=O
905,trifluoroacetate_ester,C(F)(F)(F)C(=O)O,OC(=O)C(F)(F)F
906,perhalo_dicarbonyl_phenyl,"c1(C=O)c([Br,Cl,I])c([Br,Cl,I])c([Br,Cl,I])c([Br,Cl,I])c1(C=O)",*c1c(*)c(*)c(C=O)c(C=O)c1*
907,trinitromethane_derivative,"C([$([N+](=O)[O-]),$(N(=O)=O)])([$([N+](=O)[O-]),$(N(=O)=O)])([$([N+](=O)[O-]),$(N(=O)=O)])",*C(*)*
908,2halo_pyrimidine_5EWG,"[n;R1]1c([F,Cl,Br,I])ncc([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])c1",*c1cnc(*)nc1
909,aldehyde,"[C,c][C;H1](=O)",*C=O
910,alpha_halo_heteroatom_tert,"[N,n,O,S;!$(S(=O)(=O))]-C([Cl,Br,I,$(O(S(=O)(=O)))])(C)(C)",*C(*)(C)C
911,sulf_D2_nitrogen,[S;D2](-[N;!$(N(=C));!$(N(-S(=O)(=O)));!$(N(-C(=O)))]),NS
912,2halo_pyridazine_5EWG,"[n;R1]1c([F,Cl,Br,I])ccc([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])n1",*c1ccc(*)nn1
913,triflate,OS(=O)(=O)(C(F)(F)(F)),OS(=O)(=O)C(F)(F)F
914,flavanoid,O=C2CC(a3aaaaa3)Oa1aaaaa12,O=C1CC(*2:*:*:*:*:*:2)O*2:*:*:*:*:*:21
915,non_ring_acetal,"[O,N,S;!$(S~O)]!@[C;H1;X4]!@[O,N,S;!$(S~O)]",*~C~*
916,rhodanine,C(=C)1SC(=S)NC(=O)1,C=C1SC(=S)NC1=O
917,azide,"[$(N#[N+]-[N-]),$([N-]=[N+]=N)]",*
918,NO_phosphonate,P(=O)ON,NOP=O
919,azo_filter3,[N;!R]-[N;!R]-[N;!R],NNN
920,disulfonyliminoquinone,S(=O)(=O)N=C1C=CC(=NS(=O)(=O))C=C1,O=S(=O)N=C1C=CC(=NS(=O)=O)C=C1
921,perchloro_cp,C1(Cl)(Cl)C(Cl)C(Cl)=C(Cl)C1(Cl),ClC1C(Cl)=C(Cl)C(Cl)C1(Cl)Cl
922,hetero_silyl,[Si]~[!#6],*~[SiH4]
923,ortho_quinone,"[CH1,$(C(-[Cl,Br,I]))]1=CC(=[O,N,S;!R])C(=[O,N,S])C=[CH1,$(C(-[Cl,Br,I]))]1",*=C1C=**=CC1=*
924,meldrums_acid_deriv,O=C1OC(C)(C)OC(C1)=O,CC1(C)OC(=O)CC(=O)O1
925,sulfonyl_anhydride,"[$(C(=O)),$(S(=O)(=O))][O,S](S(=O)(=O))",**S(=O)=O
926,tertiary_halide_sulfate,"[C;X4](-[Cl,Br,I,$(O(S(=O)(=O)[!$(N);!$([O&D1])]))])(-[c,C])(-[c,C])(-[c,C])",*C(*)(*)*
927,azo_filter4,a-N=N-[N;H2],*N=NN
928,trihalovinyl_heteroatom,"C(-[Cl,Br,I])(-[Cl,Br,I])=C(-[Cl,Br,I])(-[N,O,S])",*C(*)=C(*)*
929,sulf_D2_oxygen_D2,[S;D2][O;D2],OS
930,acyl_activated_NO,"O=C(-[!N])O[$([#7;+]),$(N(C=[O,S,N])(C=[O,S,N]))]",*OC(*)=O
931,azo_filter2,[N;!$(N-S(=O)(=O));!$(N-C=O)]-[N;!r3;!$(N-S(=O)(=O));!$(N-C=O)]-[N;!$(N-S(=O)(=O));!$(N-C=O)],NNN
932,para_hydroquinone,"a1[cH1]c([O,S;D1])[cH1]ac([O,S;D1])1",*c1*[cH]c(*)[cH]*1
933,oxime,[$(C=N[O;D1]);!$(C=[N+])][#6][#6],*CC
934,non_ring_CH2O_acetal,"[O,N,S;!$(S~O)]!@[CH2]!@[O,S,N;!$(S~O)]",*~[CH2]~*
935,hydrazine,[N;X3;!$(N-S(=O)(=O));!$(N-C(F)(F)(F));!$(N-C#N);!$(N-C(=O));!$(N-C(=S));!$(N-C(=N))]-[N;X3;!$(N-S(=O)(=O));!$(N-C(F)(F)(F));!$(N-C#N);!$(N-C(=O));!$(N-C(=S));!$(N-C(=N))],NN
936,isonitrile,[N+]#[C-],[C-]#[NH+]
937,sulfite_sulfate_ester,"[C,c]OS(=O)O[C,c]",*OS(=O)O*
938,aziridine_diazirine,"[C,N]1~[C,N]~N~1",*1~*~N~1
939,gte_3_COOH,C(=O)[O;D1].C(=O)[O;D1].C(=O)[O;D1],OC=O.OC=O.OC=O
940,acyl_134_triazole,"[#7]1=,:[#6]-,:[#7](-C(=O)[H,!N])-,:[#6]=,:[#7]1",*C(=O)N1C=NN=C1
941,trifluoromethyl_ketone,[$(C(=O));!$(C-N);!$(C-O);!$(C-S)]C(F)(F)(F),*C(F)(F)F
942,para_nitrophenyl_ester,"c1(-O(-[C;!R](-[H,!N])(=[O,N;!R])))ccc([$(N(=O)(=O)),$([N+](=O)[O-])])cc1",*C(=*)Oc1ccc(*)cc1
943,phosphorus_sulfur_bond,P~S,P~S
944,polyene,C=[C;!R][C;!R]=[C;!R][C;!R]=[C;!R],C=CC=CC=C
945,thiocarbonate,"SC(=O)[O,S]",*C(=O)S
946,azo_amino,[N]=[N;!R]-[N],N=NN
947,secondary_halide_sulfate,"[CH;!$(C=C)][Cl,Br,I,$(O(S(=O)(=O)[!$(N);!$([O&D1])]))]",*C
948,nitrone,[C;!R]=[N+][O;D1],C=[N+]O
949,trisub_bis_act_olefin,"[CH&!R;!$(C-N)]=C([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))])([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))])",*C(*)=C
950,anhydride,"[$(C(=O)),$(C(=S))]-[O,S]-[$(C(=O)),$(C(=S)),$(C(=[N;!R])),$(C(=N(-[C;X4])))]",***
951,non_ring_ketal,"[O,N,S;!$(S~O)]!@[C;H0;X4](!@[O,N,S;!$(S~O)])(C)",*~C(~*)C
952,triaryl_phosphine_oxide,P(=O)(a)(a)(a),*P(*)(*)=O
953,betalactam_EWG,"C1(=O)~[#6]~[#6]N1([$(S(=O)(=O)[C,c,O&D2]),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)[C,c,O&D2])])",*N1C~C~C1=O
954,HOBT_ester,"O=C(-[!N])O[$(nnn),$([#7]-[#7]=[#7])]",*OC(*)=O
955,alpha_halo_amine,"[F,Cl,Br,I,$(O(S(=O)(=O)))]-[CH,CH2;!$(C(F)F)]-[N,n]",***
956,sulfonium,[S+;X3;$(S-C);!$(S-[O;D1])],S
957,azo_filter1,[N;!R]=[N;!R]-[N]=[*],*=NN=N
958,CH2_S#O_3_ring,"[CH2]1[O,S]C1",*1C[CH2]1
959,polysulfide,[S;D2]-[S;D2]-[S;D2],SSS
960,acrylate,[CH2]=[C;!$(C-N);!$(C-O)]C(=O),C=CC=O
961,four_nitriles,C#N.C#N.C#N.C#N,C#N.C#N.C#N.C#N
962,primary_halide_sulfate,"[CH2][Cl,Br,I,$(O(S(=O)(=O)[!$(N);!$([O&D1])]))]",*[CH2]
963,para_quinone,"[CH1,$(C(-[Cl,Br,I]))]1=[CH1,$(C(-[Cl,Br,I]))]C(=[O,N,S])[CH1,$(C(-[Cl,Br,I]))]=[CH1,$(C(-[Cl,Br,I]))]C1(=[O,N,S])",*=C1*=*C(=*)*=*1
964,phosphorane,C=P,C=P
965,activated_S#O_3_ring,"C1~[O,S]~[C,N,O,S]1[a,N,O,S]",**1C~*~1
966,thioester,"[S;!R;H0]C(=[S,O;!R])([!O;!S;!N])",*C(=*)S
967,gte_7_aliphatic_OH,C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1].C[O;D1],CO.CO.CO.CO.CO.CO.CO
968,bis_activated_aryl_ester,"O=[C,S]Oc1aaa([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])aa([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O)O),$(C(=O)N)])1",**1:*:*c(O*=O)*(*):*:1
969,ortho_nitrophenyl_carbonyl,"c1(-O-[C;!R](=[O,N;!R]))c([$(N(=O)(=O)),$([N+](=O)[O-])])cccc1",*c1ccccc1OC=*
970,gte_2_free_phos,P([O;D1])=O.P([O;D1])=O,OP=O.OP=O
971,benzidine_like,c([N;!+])1ccc(c2ccc([N;!+])cc2)cc1,Nc1ccc(c2ccc(N)cc2)cc1
972,activated_azo,"[N;!R]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))])=[N;!R]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C(=O))])",*N=N*
973,quat_N_acyl,"[N,n;+]!@C(=O)",*~C=O
974,aryl_thiocarbonyl,a-[S;X2;!R]-[C;!R](=O),*SC=O
975,hydrazothiourea,[N;!R]=NC(=S)N,NC(=S)N=N
976,nitrosamine,N-[N;X2](=O),NN=O
977,halo_phenolic_carbonyl,"C(=O)Oc1c([Cl,F])[cH1,$(c[F,Cl])]c([F,Cl])[cH1,$(c[F,Cl])]c1([F,Cl])",*c1*c(*)c(OC=O)c(*)*1
978,gte_8_CF2_or_CH2,"[CH2,CF2;R0][CH2,CF2;R0][CH2,CF2;R0][CH2,CF2;R0][CH2,CF2;R0][CH2,CF2;R0][CH2,CF2;R0][CH2,CF2;R0]",********
979,diazo_carbonyl,"[$(N=N=C~C=O),$(N#N-C~C=O)]",*
980,2halo_pyridazine_3EWG,"[n;R1]1c([F,Cl,Br,I])c([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])ccn1",*c1ccnnc1*
981,gte_10_carbon_sb_chain,[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R]-[C;!R],CCCCCCCCCC
982,beta_lactone,"[#6,#15,#16]1(=O)~[#6]~[#6]~[#8,#16]1",O=*1*~C~C~1
983,linear_polycyclic_aromatic_I,"[$(a12aaaaa1aa3a(aa(aaaa4)a4a3)a2),$(a12aaaaa1aa3a(aaa4a3aaaa4)a2),$(a12aaaaa1a(aa5)a3a(aaa4a3a5aaa4)a2)]",*
984,alpha_halo_carbonyl,"C(=O)([CH,CH2][Cl,Br,I,$(O(S(=O)(=O)))])",**C=O
985,phosphorous_nitrogen_bond,"[#15]~[N,n]",*~P
986,gte_2_N_quats,"[N,n;H0;+;!$(N~O);!$(n~O)].[N,n;H0;+;!$(N~O);!$(n~O)]",*.*
987,betalactam,C1(=O)~[#6]~[#6]N1,O=C1NC~C~1
988,peroxide,[#8]~[#8],O~O
989,paraquat_like,[#6]1[#6][#6]([#6]2[#6][#6][#7;+][#6][#6]2)[#6][#6][#7;+]1,C1CC(C2CCNCC2)CCN1
990,perhalo_phenyl,"c1c([Br,Cl,I])c([Br,Cl,I])c([Br,Cl,I])c([Br,Cl,I])c1([Br,Cl,I])",*c1cc(*)c(*)c(*)c1*
991,phosphite,"[c,C]-[P;v3]",*P
992,ortho_hydroquinone,"a1c([O,S;D1])c([O,S;D1])a[cH1][cH1]1",*c1*[cH][cH]*c1*
993,maleimide_etc,"[$([C;H1]),$(C(-[F,Cl,Br,I]))]1=[$([C;H1]),$(C(-[F,Cl,Br,I]))]C(=O)[N,O,S]C(=O)1",O=C1*C(=O)*=*1
994,azo_aryl,c[N;!R;!+]=[N;!R;!+]-c,cN=Nc
995,bad_cations,"[C+,F+,Cl+,Br+,I+,Se+]",*
996,linear_polycyclic_aromatic_II,"[$(a12aaaa4a1a3a(aaaa3aa4)aa2),$(a12aaaaa1a3a(aaa4a3aaaa4)aa2),$(a1(a(aaaa4)a4a3a2aaaa3)a2aaaa1)]",*
997,quat_N_N,"[N,n;R;+]!@[N,n]",*~*
998,sulfonyl_halide,"S(=O)(=O)[F,Cl,Br,I]",*S(=O)=O
999,gte_7_total_hal,"[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I].[Cl,Br,I]",*.*.*.*.*.*.*
1000,para_hydroiminoquinone,a1[cH1]c([N;D1])[cH1]ac([N;D1])1,Nc1*[cH]c(N)[cH]*1
1001,carbonyl_halide,"O=C[F,Cl,Br,I]",*C=O
1002,carbodiimide_iso#thio#cyanate,"N=C=[N,O,S]",*=C=N
1003,phosphonium,[#15;+]~[!O],*~P
1004,gte_4_nitro,"[$([N+](=O)[O-]),$(N(=O)=O)].[$([N+](=O)[O-]),$(N(=O)=O)].[$([N+](=O)[O-]),$(N(=O)=O)].[$([N+](=O)[O-]),$(N(=O)=O)]",*.*.*.*
1005,gte_2_sulfonic_acid,"[C,c]S(=O)(=O)[O;D1].[C,c]S(=O)(=O)[O;D1]",*S(O)(=O)=O.*S(O)(=O)=O
1006,bis_keto_olefin,"CC(=O)[$([C&H1]),$(C-F),$(C-Cl),$(C-Br),$(C-I)]=[$([C&H1]),$(C-F),$(C-Cl),$(C-Br),$(C-I)]C(=O)C",CC(=O)*=*C(C)=O
1007,disulfide_acyclic,[S;!R;X2]-[S;!R;X2],SS
1008,bad_boron,"[B-,BH2,BH3,$(B(F)(F))]",*
1009,thiopyrylium,"c1[S,s;+]cccc1",*1ccccc1
1010,gte_3_iodine,[#53].[#53].[#53],I.I.I
1011,polyhalo_phenol_b,"c1c([O;D1])c(-[Cl,Br,I])cc(-[Cl,Br,I])c1.c1c([O;D1])c(-[Cl,Br,I])cc(-[Cl,Br,I])c1",*c1ccc(O)c(*)c1.*c1ccc(O)c(*)c1
1012,branched_polycyclic_aromatic,a1(a2aa(a3aaaaa3)aa(a4aaaaa4)a2)aaaaa1,*1:*:*:*(:*2:*:*(:*3:*:*:*:*:*:3):*:*(:*3:*:*:*:*:*:3):*:2):*:*:1
1013,gte_5_phenolic_OH,a[O;D1].a[O;D1].a[O;D1].a[O;D1].a[O;D1],*O.*O.*O.*O.*O
1014,oxonium,"[o+,O+]",*
1015,halogen_heteroatom,"[!C;!c;!H][F,Cl,Br,I]",**
1016,diazonium,a[N+]#N,*[N+]#N
1017,porphyrin,"[#6;r16,r17,r18]~[#6]1~[#6]~[#6]~[#6](~[#6])~[#7]1",C~C1N~C(~C)~C~C~1
1018,polyhalo_phenol_a,"c1c([O;D1])c(-[Cl,Br,I])c(-[Cl,Br,I])cc1.c1c([O;D1])c(-[Cl,Br,I])c(-[Cl,Br,I])cc1",*c1cccc(O)c1*.*c1cccc(O)c1*
1019,thio_xanthate,[S;!R]-[C;!R](=[S;!R])(-[S;!R]),S=C(S)S
1020,thiosulfoxide,"[C,c][S;X3](~O)-S",*S(~O)S
1021,polyhalo_phenol_c,"c1c([O;D1])ccc(-[Cl,Br,I])c(-[Cl,Br,I])1.c1c([O;D1])ccc(-[Cl,Br,I])c(-[Cl,Br,I])1",*c1ccc(O)cc1*.*c1ccc(O)cc1*
1022,quinone_methide,"[#6;!$([#6](-[N,O,S]))]1=[#6;!$([#6](-[N,O,S]))][#6](=[#6])[#6;!$([#6](-[N,O,S]))]=[#6;!$([#6](-[N,O,S]))][#6]1(=[O,N,S])",*=C1C=CC(=C)C=C1
1023,polyhalo_phenol_d,"c(-[Cl,Br,I])1c([O;D1])c(-[Cl,Br,I])ccc1.c(-[Cl,Br,I])1c([O;D1])c(-[Cl,Br,I])ccc1",*c1cccc(*)c1O.*c1cccc(*)c1O
1024,3halo_pyridazine_2EWG,"[n;R1]1c([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])c([F,Cl,Br,I])ccn1",*c1ccnnc1*
1025,3halo_pyridazine_4EWG,"[n;R1]1cc([F,Cl,Br,I])[#6]([$(S(=O)(=O)),$(C(F)(F)(F)),$(C#N),$(N(=O)(=O)),$([N+](=O)[O-]),$(C=O)])cn1",*C1cnncc1*
1026,cyano_phosphonate,"P(O[A,a])(O[A,a])(=O)C#N",*OP(=O)(C#N)O*
1027,double_trouble_warhead,NC(C[S;D1])C([N;H1]([O;D1]))=O,NC(CS)C(=O)NO
1028,Anil_di_alk_C,"c1c(ccc(c1)N([CX4])[H,CX4])O[CX4]",*N(C)c1ccc(OC)cc1
1029,Anil_di_alk_D,"c1c(ccc(c1)[CX4][$([#8!H0]),$([#6]=[#6!H0]),$([#7][CX4])])[#7]([CX4])[CX4]",*Cc1ccc(N(C)C)cc1
1030,Anil_di_alk_E,"[$([#6!H0][#7]([CH2,CH3])c1[cH]c([H,CH2,CH3])c([CH,CH2][C!H0])[cH][cH]1),$([#6!H0][#7]([CH2,CH3])c1[cH]c([H,CH2,CH3])c([CH3])[cH][cH]1)]",*
1031,Ene_five_het_A,C1(=C)C=N[!#1!#6]C1=[OX1],C=C1C=N*C1=O
1032,Ene_six_het_A,[#6]1([#6](~[!#1!#6]~[#6][!#1!#6][#6]1=[!#1!#6])~[!#1!#6])=[#6!R!H0],*~C1C(=C)C(=*)*C~*~1
1033,Hzone_phenol_A,c1ccc(c(c1)[#8!H0])[#6]=[#7][#7],NN=Cc1ccccc1O
1034,Quinone_A,"[!#1!#6]=[#6]1-,:[#6]=,:[#6]-,:[#6](=[!#1!#6])-,:[#6]=,:[#6]1",*=C1C=CC(=*)C=C1
1035,Azo_A,[N!R]=N,N=N
1036,Imine_one_A,"[#6][#6](=[!#1!#6!R])[#6](=[!#1!#6!R])[#6,$(S(=O)=O)]",*C(=*)C(=*)C
1037,Mannich_A,N[CX4]c1c([OH1])cccc1,NCc1ccccc1[OH]
1038,Ene_rhod_A,N1C(=S)SC(=C)C1=O,C=C1SC(=S)NC1=O
1039,Hzone_phenol_B,c1(ccc(cc1)C=N[#7])[OH1],NN=Cc1ccc([OH])cc1
1040,Imine_one_isatin,[OX1]=C2C(=;!@N[#7])c3c(cccc3)N2,NN=C1C(=O)Nc2ccccc21
1041,Anil_di_alk_A,"[CH2,CH3]N([CH2,CH3])c1cc([H,CH2,CH3,$(O(c)[CH2][CH2,CH3])])c(-[#7])[cH]c1",*c1cc(N(*)*)c[cH]c1N
1042,Anil_di_alk_B,c1c(ccc(c1)[#6]=[#6])[#7]([CX4])[CX4],CN(C)c1ccc(C=C)cc1
1043,Pyrrole_A,"[#7]1(c2acccc2)-,:[#6]([CX4])=,:[#6]-,:[#6!H0]=,:[#6]1[CX4]",CC1=CC=C(C)N1c1*cccc1
1044,Pyrrole_B,"[#7]1(c2acccc2)-,:[#6]([CX4])=,:[#6]-,:[#6H]=,:[#6]1cc",CC1=C[CH]=C(cc)N1c1*cccc1
1045,Catechol_A,c1ccc(c(c1)[OH1])[OH1],[OH]c1ccccc1[OH]
1046,Ene_five_one_A,c2ccc1C(=[OX1])C(=C)C(=[OX1])c1c2,C=C1C(=O)c2ccccc2C1=O
1047,Ene_five_one_B,"[cH]1[cH][cH][cH]c2[CH2]C(=[OX1])C(=C([CH2,CH3])[CH2,CH3])c12",*C(*)=C1C(=O)[CH2]c2[cH][cH][cH][cH]c21
1048,Ene_five_het_B,C1(=C)C(N=CS1)=O,C=C1SC=NC1=O
1049,Ene_five_het_C,C1(C(C=C[!#1!#6]1)=C)=[!#1!#6],*=C1*C=CC1=C
1050,Ene_five_het_D,C1(=C)C(=[OX1])NNC1=[OX1],C=C1C(=O)NNC1=O
1051,Ene_five_het_E,NC=!@C2C(=[OX1])c5c(cccc5)[!#1!#6]2,NC=C1*c2ccccc2C1=O
1052,Ene_five_het_F,c1(ccccc1)[C!H0]=!@C2C(=[OX1])c5c(cccc5)S2,O=C1C(=Cc2ccccc2)Sc2ccccc21
1053,Ene_one_ene_A,C=!@C([!#1])-&@C(=!@[!#1!#6])-&@C(=!@C)[!#1],*C(=C)C(=*)C(*)=C
1054,Ene_one_ester,[#6][#6](=[#8])[#6!H0]=[#6]([#7!H0][#6])[#6](=[#8])[#8][#6],CNC(=CC(C)=O)C(=O)OC
1055,Ene_one_A,a1aaa(aa1)[C!H0]=[C!H0]C(=[OX1])Nc2cc3c(cc2)nc(cc3)N([#6])[#6],CN(C)c1ccc2cc(NC(=O)C=C*3:*:*:*:*:*:3)ccc2n1
1056,Ene_one_D,c([OH1])c-C(=[OX1])[C!H0]=C([#6])[#6],CC(C)=CC(=O)cc[OH]
1057,Ene_one_hal,"[#6][#6]=[#6]([F,Cl,Br,I])[#6](=[OX1])[#6]",*C(=CC)C(C)=O
1058,Ene_cyano_A,[#6](C#[#7])(C#[#7])=Cc1ccccc1,N#CC(=Cc1ccccc1)C#N
1059,Ene_rhod_B,"[#16]1C(=O)NC(=O)C1=[#6!H0][$([#6]Br),$(c[cH]c([F,Cl,Br,I])cc[F,Cl,Br,I]),$(c[cH][cH]cS[CH2,CH3]),$(ccccccccccO[CH2,CH3]),$(c2c([CH2,CH3])n([CH2,CH3])c([CH2,CH3])c2)]",*C=C1SC(=O)NC1=O
1060,Hzone_pipzn,[#6]N1[CH2][CH2]N([CH2][CH2]1)[#7]=[#6!H0]ca,*cC=NN1[CH2][CH2]N(C)[CH2][CH2]1
1061,Hzone_pyrrol,n1(C)[cH1][cH1][cH1]c1C=NN,Cn1[cH][cH][cH]c1C=NN
1062,Hzone_enamin,"[#7!H0][#7]=[#6][#6]([H,#6])=[#6]([#6])-!@[#7,#8&!H0]",*C(C)=C(*)C=NN
1063,Hzone_anil_di_alk,"[CH2,CH3][#7]([CH2,CH3])c1[cH][cH]c([#6H]=[#7][#7][$([#6](=O)[CH2]Scn),$([#6](=O)[CH2]aan),$([#6](=O)cc[OH1]),$(cn),$([CH2][#6!H0][OH1])])[cH][cH]1",*NN=[CH]c1[cH][cH]c(N(*)*)[cH][cH]1
1064,Hzone_acyl_naphthol,[cH]1[cH][cH][cH]c2c1[cH]c(C(=[OX1])[N!H0]N=C)c([OH1])[cH]2,C=NNC(=O)c1[cH]c2[cH][cH][cH][cH]c2[cH]c1[OH]
1065,Keto_keto_beta_A,c1ccc2C(=[OX1])[CX4]C(=[OX1])c2c1,O=C1CC(=O)c2ccccc21
1066,Keto_keto_beta_zone,"cc[N!H0]N=C([CH2,CH3])[CH2]C([CH2,CH3])=N[N!H0]cc",*C([CH2]C(*)=NNcc)=NNcc
1067,Cyano_ene_amine_A,C(C#[NX1])(C#[NX1])C([NH2])=CC#[NX1],N#CC=C([NH2])C(C#N)C#N
1068,Cyano_pyridone_A,"[#6]1(=[SX1])-,:[#7!H0]-,:*=,:*-,:*=,:[#6]1C#[NX1]",N#CC1=**=*NC1=S
1069,Cyano_pyridone_B,"[#6]1(=,:[#6](-,:[#6](=O)-,:[#7]-,:[#6](=,:[#7]1)[!#1!#6])C#[#7])[#6]",*C1=NC(C)=C(C#N)C(=O)N1
1070,Cyano_imine_A,[N!H0]N=C(C#[NX1])C=[!#6&!R],*=CC(C#N)=NN
1071,Cyano_imine_B,C(C#[NX1])(C#[NX1])=N[N!H0]c1ccccc1,N#CC(C#N)=NNc1ccccc1
1072,Cyano_cyano_A,"C(C#[NX1])(C#[NX1])C([$(C#[NX1]),$(C=N)])C#[NX1]",*C(C#N)C(C#N)C#N
1073,Anil_alk_ene,c1ccc4c(c1)NCC9C4C=CC9,C1C=CC2C1CNc1ccccc12
1074,Anil_no_alk,"c1([NH2])[cH][cH]c([#7,#8,CH2,CH3])[cH][cH]1",*c1[cH][cH]c([NH2])[cH][cH]1
1075,Anil_di_alk_furan_A,"N([CH2,CH3])([CH2,CH3])c1oc(C=N[N!H0]C(=[!#1!#6]))[cH][cH]1",*N(*)c1[cH][cH]c(C=NNC=*)o1
1076,Amino_acridine_A,c1cccc5c1c(c8c(n5)cccc8)[#7],Nc1c2ccccc2nc2ccccc12
1077,Thiaz_ene_A,"C1([CH2,CH3,$(cc)])=C([H,CH2,CH3,$(C=O)])SC(N1([H,$([C!H0]),$(cc)]))=[#7!R]",*C1=C(*)N(*)C(=N)S1
1078,Thiaz_ene_B,"C1([$(NC(=[OX1])cc),NH2])=C(-!@C(=[OX1])N[CH2,CH3])SC(N1[$([CH2][CH]=[CH2]),$(cc)])=[SX1]",*NC(=O)C1=C(*)N(*)C(=S)S1
1079,Thio_carbonate_A,"[#8]1-,:[#6](-,:[#16]c4cc(ccc14)[#7,#8])=[OX1,SX1]",*c1ccc2c(c1)SC(=*)O2
1080,Thiophene_amino_Aa,[NH2]c1sc([!#1])c([!#1])c1C=[OX1],*c1sc([NH2])c(C=O)c1*
1081,Thiophene_amino_Ab,"[H,CH2,CH3,$(cc)]c1sc([#7!H0][#6](=O)[#6])c(C(=O)[#8])c1[$(c2ccccc2),$(c3sccc3)]",*c1sc(NC(C)=O)c(C(O)=O)c1*
1082,Thiophene_hydroxy,"[#16]1-,:[#6]=,:[#6]-,:[#6](=,:[#6]1)[OH1]",[OH]C1=CSC=C1
1083,Sulfonamide_A,"c1(c(c([cH]c([cH]1)[F,Cl,Br,I])[F,Cl,Br,I])[OH1])S(=[OX1])(=[OX1])N",*c1[cH]c(*)c([OH])c(S(N)(=O)=O)[cH]1
1084,Sulfonamide_B,c1c(ccc(c1)[NH]S(=[OX1])=[OX1])[OH1],O=S(=O)[NH]c1ccc([OH])cc1
1085,Thio_ketone,"[#6]-,:[CX3](=[SX1])-,:[#6]",CC(C)=S
1086,Anthranil_one_A,"[$(c1c(c(ccc1)C(-cc)=[OX1])[NH&!$([NH][CX3]=[OX1])]),$(c1c(c(ccc1)C(-cc)=[OX1])[NH2])]",*
1087,Diazox_sulfon_A,"N(c1ccccc1)S(=[OX1])(=[OX1])c2c3n[o,s]nc3ccc2",O=S(=O)(Nc1ccccc1)c1cccc2n*nc12
1088,Dyes3A,"[#7v4,#7+](-,:[#6]=,:[#6])=,:[#6]-[CH]=CN([CX4])[#6]",CN(C)C=CC=*C=C
1089,Dyes5A,"[CH2,CH3][#7](:,-[#6]:[#6])~[#6]-,:[#6]=,:[#6]-[#6]~[#6]:,-[#7]",*N(~CC=CC~C:N):C:C
1090,Rhod_sat_A,"[#7]1-,:[#6](=[#16])-,:[#16]-,:[#6X4]-,:[#6]1=[#8]",O=C1CSC(=S)N1
1091,Imine_one_fives,[#6]1(=[!#1!#6!R])[#6](=[OX1])[!#1!#6]*=[#6]1,*=C1C=**C1=O
1092,Imine_one_sixes,C1(C(=[OX1])NC(=[OX1])NC1(=[OX1]))=N,N=C1C(=O)NC(=O)NC1=O
1093,Naphth_amino_A,"c1ccc4c5c(cccc15)[#7]=,:[#6]-,:[#7]4",C1=Nc2cccc3cccc(c23)N1
1094,Naphth_amino_B,c1ccc4c5c(cccc15)[N!H0][CX4][N!H0]4,C1Nc2cccc3cccc(c23)N1
1095,Thio_dibenzo,"[SX1]=[#6]1-,:[#6]=,:[#6]-,:[!#1!#6]-,:[#6]=,:[#6]1",S=C1C=C*C=C1
1096,Het_65_A,"[OX1]=CC1=C2N=C([CH2,CH3])C=C([OH1])N2N=C1",*C1=NC2=C(C=O)C=NN2C([OH])=C1
1097,Het_6_tetrazine,"N~c1[n,$(c(N))][n,c!H0,$(c[N!H0])]c([N!H0,$([OX2][CH2,CH3])])nn1",*c1*:*c(~N)nn1
1098,Imidazole_A,"[#7]1-,:[#6](-c2ccccc2)=,:[#6](-c3ccccc3)-,:[#7!H0]-,:[#6]1-ca",*cC1NC(c2ccccc2)=C(c2ccccc2)N1
1099,Anthranil_acid_A,c1(C(=[OX1])[OH1])c([N!H0]N=C)cccc1,C=NNc1ccccc1C(=O)[OH]
1100,Dhp_bis_amino_CN,[NH2]C1=C(C#[NX1])[C!H0](-cc)C(C#[NX1])=C([NH2])S1,ccC1C(C#N)=C([NH2])SC([NH2])=C1C#N
1101,Anisol_A,"c1(O[CH2,CH3])c([H,CH2,CH3])[cH]c(O[CH2,CH3])c([CH2][$([N!H0]C(=[OX1])[CH2][CH2][CH2,CH3]),$([C!H0]([CH2,CH3])[N!H0]C(=[SX1])[N!H0])])[cH]1",*[CH2]c1[cH]c(O*)c(*)[cH]c1O*
1102,Anisol_B,"[CH2,CH3](c4c([cH][cH]c([cH]4)[CH2][N!H0][CX4])O[CH2,CH3])",*Oc1[cH][cH]c([CH2]NC)[cH]c1*
1103,Anthranil_acid_B,"c3cc(C(=[OX1])[N!H0]c4ccccc4C(=[OX1])[OH1])cc1c3C(=[OX1])N([CH2,CH3])C1=[OX1]",*N1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)[OH])cc2C1=O
1104,Anthranil_acid_C,"[#6]1(=,:[#6]([NH2])-,:[#7](-c7ccccc7C(=[OX1])[OH1])-,:[#7]=,:[#6]1C=[OX1])[$(C#[NX1]),$(C=S)]",*C1=C([NH2])N(c2ccccc2C(=O)[OH])N=C1C=O
1105,Anthranil_acid_D,"c12ncccc1-,:[#6]([NH2])=,:[#6](C(=[OX1])~[OX1,O-])-,:[#16]2",*~C(=O)C1=C([NH2])c2cccnc2S1
1106,Anthranil_acid_E,C1(=[OX1])C(=[CH][NH]c2c(C(=[OX1])[OH1])cccc2)N=C(c3ccccc3)O1,O=C1OC(c2ccccc2)=NC1=[CH][NH]c1ccccc1C(=O)[OH]
1107,Anthranil_acid_F,c1([OH1])ccc([N!H0]C(=[OX1])cc)c(c1)C(=[OX1])[OH1],ccC(=O)Nc1ccc([OH])cc1C(=O)[OH]
1108,Anthranil_acid_G,"c1([cH][cH]c(O[CH2,CH3])[cH]c1(C(=[OX1])[OH1]))[N!H0]cc",*Oc1[cH][cH]c(Ncc)c(C(=O)[OH])[cH]1
1109,Anthranil_acid_H,"c1ccc4c(c1C(=[OX1])[OH1])[#7!H0]-,:[#6](=,:[#6]4cc)cc",ccC1=C(cc)c2cccc(C(=O)[OH])c2N1
1110,Anthranil_acid_I,c1(oc([#6])[cH][cH]1)C(=[OX1])[N!H0]c1[cH][cH][cH][cH]c1(C(=[OX1])[OH1]),Cc1[cH][cH]c(C(=O)Nc2[cH][cH][cH][cH]c2C(=O)[OH])o1
1111,Anthranil_acid_J,[N!H0](cc)c5c(C(=[OX1])[OH1])ccc(n5)-cc,ccNc1nc(-cc)ccc1C(=O)[OH]
1112,Anthranil_amide_A,c1ccccc1C(=[OX1])[N!H0]c2ccccc2C(=[OX1])[N!H0][N!H0]c3nccs3,O=C(Nc1ccccc1C(=O)NNc1nccs1)c1ccccc1
1113,Azulene,c1ccc4c(cc1)ccc4,c1ccc2cccc2cc1
1114,Anil_alk_A,"[CH2,CH3]Occ[CH2][N!H0]c1[cH]c2n[cH]n([#6!H0])c2[cH][cH]1",*Occ[CH2]Nc1[cH][cH]c2c([cH]1)n[cH]n2C
1115,Anil_alk_B,"[N!H0](c1[cH][cH]c([CH2,CH3])[cH][cH]1)[CH2][CH2]c2[cH][cH]c(O[CH2,CH3])[cH][cH]2",*Oc1[cH][cH]c([CH2][CH2]Nc2[cH][cH]c(*)[cH][cH]2)[cH][cH]1
1116,Anil_alk_C,"[N!H0](c1ccccc1)C([#6])([#6])c2[cH][cH]c(O[CH2,CH3])[cH][cH]2",*Oc1[cH][cH]c(C(C)(C)Nc2ccccc2)[cH][cH]1
1117,Anil_alk_D,"[N!H0](c1[cH][cH]c([C!H0]([CH2,CH3])[CH2,CH3])[cH][cH]1)[CH2][CH2]N([CH2,CH3])[CH2,CH3]",*C(*)c1[cH][cH]c(N[CH2][CH2]N(*)*)[cH][cH]1
1118,Anil_alk_thio,c1ccc2c(c1)C3=C(C([#6])([#6])N2)SSC3=*,*=C1SSC2=C1c1ccccc1NC2(C)C
1119,Anil_alk_indane,c1(ccc4c(C6Cc8c(C6N4)cccc8)c1)[CX4],Cc1ccc2c(c1)C1Cc3ccccc3C1N2
1120,Anil_di_alk_F,"c1c(ccc(N([H,CX4])([H,CX4]))c1)[CX4]c2ccc(cc2)N([H,CX4])([H,CX4])",*N(*)c1ccc(Cc2ccc(N(*)*)cc2)cc1
1121,Anil_di_alk_J,"[CH2,CH3][#7]([CH2,CH3])c1[cH][cH]c([#6!H0]=[#7][#7]=[#6]([#6])-cc)[cH][cH]1",*N(*)c1[cH][cH]c(C=NN=C(C)cc)[cH][cH]1
1122,Anil_di_alk_I,"[cH]1c([N!H0]C(=[OX1])c2ccccc2)[cH]c(N([CH2,CH3])[CH2,CH3])[cH][cH]1",*N(*)c1[cH][cH][cH]c(NC(=O)c2ccccc2)[cH]1
1123,Anil_di_alk_M,[cH]1c([cH]nc7c1[cH][cH][cH][cH]7)[CH2]N2c3c([CH2][CH2]2)[cH][cH][cH][cH]3,[cH]1[cH][cH]c2c([cH]1)[CH2][CH2]N2[CH2]c1[cH]nc2[cH][cH][cH][cH]c2[cH]1
1124,Anil_di_alk_N,c12[cH][cH][cH][cH]c1[C!H0]=[C!H0]C3C(C#[NX1])[CH2][C!H0]N23,N#CC1[CH2]CN2C1C=Cc1[cH][cH][cH][cH]c12
1125,Anil_di_alk_ene_B,"[CH2,CH3]N([CH2,CH3])C1=Cc2ccccc2[CH2]1",*N(*)C1=Cc2ccccc2[CH2]1
1126,Anil_di_alk_furan_B,"[CH2,CH3]N([CH2,CH3])c1[cH][cH]c(o1)[C!H0]=CC#[NX1]",*N(*)c1[cH][cH]c(C=CC#N)o1
1127,Anil_di_alk_indol,"c12[cH][cH]c(N([CH2,CH3])[CH2,CH3])[cH]c1-,:[#6](S(=[OX1])=[OX1])=,:[#6H]-,:[#7!H0]2",*N(*)c1[cH][cH]c2c([cH]1)C(S(=O)=O)=[CH]N2
1128,Anil_no_alk_indol_A,"c12[cH][cH]c([NH2])[cH]c1[cH][cH]n2[CH2,CH3]",*n1[cH][cH]c2[cH]c([NH2])[cH][cH]c21
1129,Anil_NH_alk_A,"c1([N!H0][CH2,CH3])[cH][cH]c2c([cH]1)[#7!H0]-,:[#6](=[OX1])-,:[#7!H0]2",*Nc1[cH][cH]c2c([cH]1)NC(=O)N2
1130,Anil_NH_alk_B,[N!H0](c1ccacc1)c2ccc([N!H0][C!H0])cc2,CNc1ccc(Nc2cc*cc2)cc1
1131,Anil_NH_alk_C,[C!H0][N!H0]c1[cH][cH][cH][cH]c1[N!H0][C!H0],CNc1[cH][cH][cH][cH]c1NC
1132,Anil_NH_alk_D,"[NH2]c1c([N!H0][C!H0]([#6])[C!H0][CH2,CH3])c[cH][cH][cH]1",*CC(C)Nc1c[cH][cH][cH]c1[NH2]
1133,Anil_NH_no_alk_A,n1[cH]c([NH2])[cH][cH]c1([N!H0]cc),ccNc1[cH][cH]c([NH2])[cH]n1
1134,Anil_NH_no_alk_B,"[NH2]c1c([N!H0]S(=[OX1])=[OX1])[cH]c([N!H0][CH2,CH3])c([F,Cl,Br,I])[cH]1",*Nc1[cH]c(NS(=O)=O)c([NH2])[cH]c1*
1135,Anil_OH_alk_A,c1ccccc1[CH2][N!H0]c2[cH][cH]c([OH1])[cH][cH]2,[OH]c1[cH][cH]c(N[CH2]c2ccccc2)[cH][cH]1
1136,Anil_OH_no_alk_A,[NH2]c1c([OH1])cc(S(=[OX1])(=[OX1])[OH1])cc1,[NH2]c1ccc(S(=O)(=O)[OH])cc1[OH]
1137,Anil_OH_no_alk_B,c1([NH2])c([OH1])c(C=[OX1])[cH]c2[cH][cH][cH][cH]c12,[NH2]c1c([OH])c(C=O)[cH]c2[cH][cH][cH][cH]c12
1138,Anil_OC_alk_A,"[cH]1[cH][cH]c2c([cH]1)c3c(o2)[cH]c([N!H0][CH2,CH3])c(O[CH2,CH3])[cH]3",*Nc1[cH]c2oc3[cH][cH][cH][cH]c3c2[cH]c1O*
1139,Anil_OC_alk_B,"c2ccccc2N1C(=[OX1])C([N!H0]c2ccc(O[CH2,CH3])cc2)=C([F,Cl,Br,I])C1=[OX1]",*Oc1ccc(NC2=C(*)C(=O)N(c3ccccc3)C2=O)cc1
1140,Anil_OC_alk_C,"[H,CH2,CH3]Oc1[cH][cH][cH][cH]c1[N!H0][CH2]c2nccn2",*Oc1[cH][cH][cH][cH]c1N[CH2]c1nccn1
1141,Anil_OC_alk_D,"[CH2,CH3]Oc1[cH][cH]c([CH2,CH3])[cH]c1[NH][CH2]c2c([CH2,CH3,$(O[CH2,CH3])])cccc2",*Oc1[cH][cH]c(*)[cH]c1[NH][CH2]c1ccccc1*
1142,Anil_OC_alk_E,"[CH2,CH3]Oc1[cH][cH][cH][cH]c1[N!H0][CH2][C!H0]([OH1])[CH2,CH3]",*Oc1[cH][cH][cH][cH]c1N[CH2]C(*)[OH]
1143,Anil_OC_alk_F,"[CH2,CH3]Oc1[cH][cH][cH][cH]c1[N!H0][C!H0]([#16])C=[OX1]",*Oc1[cH][cH][cH][cH]c1NC(S)C=O
1144,Anil_OC_no_alk_B,c1ccc4c(c1Oc8[cH][cH]c([cH][cH]8)[N!H0])cccc4,Nc1[cH][cH]c(Oc2cccc3ccccc23)[cH][cH]1
1145,Anil_OC_no_alk_C,[NH2]c1ncccc1O[CH2]cc,cc[CH2]Oc1cccnc1[NH2]
1146,Anil_no_alk_A,"[NH2]c1c(N=[#6]2-,:[#6!H0]=,:[#6]~[#6]~[#6]=,:[#6]2)[cH][cH][cH][cH]1",[NH2]c1[cH][cH][cH][cH]c1N=C1C=C~C~C=C1
1147,Anil_no_alk_B,"[NH2]c1c(n2cccc2)[cH]c([CH2,CH3])c([CH2,CH3])[cH]1",*c1[cH]c([NH2])c(n2cccc2)[cH]c1*
1148,Anil_no_alk_D,"n1c([NH2])c([CH2,CH3])[cH]c([CH2,CH3])c1[NH2]",*c1[cH]c(*)c([NH2])nc1[NH2]
1149,Anil_no_alk_C,"[NH2]c1[cH][cH]c([cH][cH]1)-c2[cH]c(C=[OX1])c([CH2,CH3])o2",*c1oc(-c2[cH][cH]c([NH2])[cH][cH]2)[cH]c1C=O
1150,Amino_acridine_B,c1cccc5c1cc8c(n5)nc2c(c8[#7])cccc2,Nc1c2ccccc2nc2nc3ccccc3cc12
1151,Hzone_anil,c1([cH][cH]c([NH2])[cH][cH]1)C=N[N!H0],NN=Cc1[cH][cH]c([NH2])[cH][cH]1
1152,Hzone_anthran_Z,c1cccc5c1cc8c(c5C=N[N!H0]c2ccccc2)cccc8,C(=NNc1ccccc1)c1c2ccccc2cc2ccccc12
1153,Hzone_acyl_misc_A,"c1(oc([H,CH2,CH3])[cH][cH]1)C(=[OX1])[N!H0]N=C([H,CH2,CH3])c2cc(*-*-*c3occc3)ccc2",*C(=NNC(=O)c1[cH][cH]c(*)o1)c1cccc(***c2ccco2)c1
1154,Hzone_acyl_misc_B,n1[cH][cH][cH][cH]c1C(=[OX1])[N!H0]N=[C!H0]c2c(O[CH2]C(=[OX1])[OH1])cccc2,O=C([OH])[CH2]Oc1ccccc1C=NNC(=O)c1[cH][cH][cH][cH]n1
1155,Hzone_thiophene_A,"[cH]2[cH][cH][cH]c1c2c([C!H0]=N[N!H0]([$(c3nc[cH]s3),$(c[cH][cH]),$(cncncn),$(cnnnn)]))c([H,$([OH1]),CH2,CH3])[a!c]1",*NN=Cc1c(*)*c2[cH][cH][cH][cH]c12
1156,Hzone_thiophene_B,"c1(s[cH][cH]c1[H,CH2,CH3])[C!H0]=N[N!H0]c2ccccc2",*c1[cH][cH]sc1C=NNc1ccccc1
1157,Hzone_phenone,"C(c1[cH]cc([H,CX4])[cH][cH]1)(c2[cH][cH]c([H,Cl])[cH][cH]2)=[$(NO[CH2][CH2][CH2]N([CH2,CH3])[CH2,CH3]),$(NO[CH2][CH2]N([CH2,CH3])[CH2,CH3]),$(N[N!H0]C(=[NH1])[NH2]),$([#6!H0][#7])]",*c1c[cH]c(C(=*)c2[cH][cH]c(*)[cH][cH]2)[cH][cH]1
1158,Hzone_furan_A,"c1(oc([H,CH2,CH3])[cH][cH]1)C([H,CH2,CH3])=N[N!H0]c2nccs2",*C(=NNc1nccs1)c1[cH][cH]c(*)o1
1159,Hzone_furan_B,"c1(oc([H,CH2,CH3])[cH][cH]1)C([H,CH2,CH3])=N[NH]c2ccncc2",*C(=N[NH]c1ccncc1)c1[cH][cH]c(*)o1
1160,Hzone_furan_C,c1ccccc1N(c2ccccc2)N=[C!H0]c3ac([cH][cH]3)-c4cc(C(=[OX1])[OH1])ccc4,O=C([OH])c1cccc(-c2*c(C=NN(c3ccccc3)c3ccccc3)[cH][cH]2)c1
1161,Hzone_furan_E,[OH1]C(=[OX1])c1cc(ccc1)-cacC=N[N!H0]C(=[OX1])[CH2][#8],O[CH2]C(=O)NN=Cc*c-c1cccc(C(=O)[OH])c1
1162,Hzone_naphth_A,"[cH]1[cH][cH]c2[cH][cH]c(C=N[N!H0][$(cc),$(C=[SX1])])[cH]c2c1",*NN=Cc1[cH][cH]c2[cH][cH][cH]cc2[cH]1
1163,Hzone_acid_A,"[cH]1[cH]c(O[CH2,CH3])[cH]c2C(=N[N!H0]c4[cH][cH]c(C(=[OX1])[OH1])[cH][cH]4)c3[cH]c(O[CH2,CH3])[cH][cH]c3c12",*Oc1[cH][cH]c2c([cH]1)C(=NNc1[cH][cH]c(C(=O)[OH])[cH][cH]1)c1[cH]c(O*)[cH][cH]c12
1164,Hzone_acid_D,[OH1]C(=[OX1])c1ccc(cc1)NN=[C!H0]c2ac([cH][cH]2)-c3ccccc3,O=C([OH])c1ccc(NN=Cc2*c(-c3ccccc3)[cH][cH]2)cc1
1165,Het_5_A,N1(c2ccccc2)N=C(C=[OX1])[CX4]C1=[OX1],O=CC1=NN(c2ccccc2)C(=O)C1
1166,Het_5_B,N1(c2ccccc2)N=C([N!H0]C=[OX1])[CH2]C1=[OX1],O=CNC1=NN(c2ccccc2)C(=O)[CH2]1
1167,Het_5_C,"N1=C(c2ccccc2)[CH2]C([OH1])([CX4](F)(F)F)N1[$(cccccc),$(C(=S)cccccc)]",*N1N=C(c2ccccc2)[CH2]C1([OH])C(F)(F)F
1168,Het_5_D,"N1(c2ccccc2)N=C([CH2,CH3])[C!H0](S[#6])C1=[OX1]",*C1=NN(c2ccccc2)C(=O)C1SC
1169,Het_5_E,"N1(c2cccc3ccccc23)N=C([CH2,CH3])[CH2]C1=[OX1]",*C1=NN(c2cccc3ccccc23)C(=O)[CH2]1
1170,Het_5_ene,"C1(=[OX1])C(=C([CH2,CH3])[N!H0][CH2][CH2][CH2,CH3])N=C(c2ccccc2)O1",*[CH2][CH2]NC(*)=C1N=C(c2ccccc2)OC1=O
1171,Het_5_inium,"[#7]1(c2ccccc2)[#6!H0]=[#7+,#7v4](c3ccccc3)[#6](=Nc4ccccc4)N1",C1=*(c2ccccc2)C(=Nc2ccccc2)NN1c1ccccc1
1172,Het_5_pyrazole_OH,"n1(c2[cH][cH][cH][cH][cH]2)nc([CX4])c([H,C!H0])c1[OH1]",*c1c(C)nn(c2[cH][cH][cH][cH][cH]2)c1[OH]
1173,Het_6_imidate_A,"N=[#6]1-,:[#7!H0]-,:[#6]([N!H0])=,:[#6]([N!H0])-,:[#7]=,:[#7]1",NC1=C(N)N=NC(=N)N1
1174,Het_6_imidate_B,[N!H0](c1[cH][cH][cH][cH]c1[OH1])C2N=NC(=[#7])OC([NH2])=2,N=C1N=NC(Nc2[cH][cH][cH][cH]c2[OH])=C([NH2])O1
1175,Het_6_pyridone_OH,[OH1]c2nc([OH1])ccc2,[OH]c1cccc([OH])n1
1176,Het_6_pyridone_NH2,[OH1]c2nc([NH2])acc2[CH2]C(=[OX1])[#8],[NH2]c1*cc([CH2]C(O)=O)c([OH])n1
1177,Het_6_hydropyridone,C1([N!H0])=N[C!H0](cc)[CH2]C(=[OX1])[N!H0]1,ccC1[CH2]C(=O)NC(N)=N1
1178,Het_55_A,cc-n1nc2[CH2][SX2][CH2]c2c1[N!H0]C(=[OX1])[C!H0]=[C!H0],cc-n1nc2c(c1NC(=O)C=C)[CH2]S[CH2]2
1179,Het_55_B,c1cOC2[CH2]C(=[OX1])OC12,O=C1[CH2]C2OccC2O1
1180,Het_65_B,a1a3a(aaa1)[N!H0]N(C3=O)[#6],CN1N*2:*:*:*:*:*:2C1=O
1181,Het_65_C,"C1=CC=CC2=NC([$(C([!#1])=[C!H0]cc),$(coc)])=C(Ncc)N12",*C1=C(Ncc)N2C=CC=CC2=N1
1182,Het_65_E,S1C(=C(C4=C1[N!H0]C(C(=[C!H0]4)C(=[OX1])[OH1])=[OX1])[NH2])C(=[OX1])[N!H0],NC(=O)C1=C([NH2])C2=C(NC(=O)C(C(=O)[OH])=C2)S1
1183,Het_65_F,"[#16]1-,:[#6]2:[#6](-,:[#6]([CH2,CH3])=,:[#6]1[CH2,CH3])c(ncn2)NN=C[#6]3=,:[#6]-,:[#6]=,:[#6]-,:[#8]3",*C1=C(*)C2:C(ncnc2NN=CC2=CC=CO2)S1
1184,Het_65_G,"[CH2]1C(=[OX1])[#7]2-,:[#7]=,:[#6]([NH2])-,:[#6]([NH2])=,:[#6]2N=C1[#6]",CC1=NC2=C([NH2])C([NH2])=NN2C(=O)[CH2]1
1185,Het_65_H,"[#6]1(=,:[#6]2-,:[#7](-,:[#6](-,:[#6]=,:[#6]-,:[#7]2)=[OX1])-,:[#7]=,:[#6]1[#6]3-,:[#7]-,:[#6]=,:[#6]-,:[#6]=,:3)C#[NX1]",N#CC1=C2NC=CC(=O)N2N=C1C1=CC=CN1
1186,Het_65_I,c1(C(~[#8])~[#8])ccn2c(c1)cc(-cc)c2C(=[OX1])-cc,ccC(=O)c1c(-cc)cc2cc(C(~O)~O)ccn12
1187,Het_65_J,"o1c([#6](~[#8])~[#8])cc2[cH]c(O[CH2,CH3])c(O[CH2,CH3])[cH]c12",*Oc1[cH]c2cc(C(~O)~O)oc2[cH]c1O*
1188,Het_65_K,N1=NNN=C2C=CC=C12,C1=CC2=NNN=NC2=C1
1189,Het_65_L,"c12[cH]sc(C=[OX1])c2-,:[#6](=[OX1])-,:[#7]-,:[#7]=,:[#6]1[NH2]",[NH2]C1=NNC(=O)c2c1[cH]sc2C=O
1190,Het_65_Da,N1=C([#6])C2=CC=CC2=C([#6])N1,CC1=NNC(C)=C2C=CC=C12
1191,Het_65_Db,n1ccccc1C2=C(N[#6])N1C(=N2)C=CC=C1,CNC1=C(c2ccccn2)N=C2C=CC=CN21
1192,Het_65_pyridone_A,"c1([CH2][CH2,CH3])c([CH2,CH3])c2C(=[!#1!#6X1])N([C!H0][$(C(=O)O),$(cc)])C([H,$(S(C)[CH2,CH3])])=Nc2[a&!c;X2]1",*CN1C(=*)c2c(*c([CH2]*)c2*)N=C1*
1193,Het_65_imidazole,"[#6]1(=,:[#7]c3[cH][cH][cH][cH]c3n1[#6])[N!H0]C(=[OX1])[N!H0]c2[cH]ccc[cH]2",Cn1c2[cH][cH][cH][cH]c2N=C1NC(=O)Nc1[cH]ccc[cH]1
1194,Het_65_mannich,[cH]1[cH]c2O[CH2]Oc2c([cH]1)[CH2]N2[CH2][CH2]cc2,c1cN([CH2]c2[cH][cH][cH]c3c2O[CH2]O3)[CH2][CH2]1
1195,Het_66_A,c1ccc7c(c1)nnc(n7)[CH2]C=[OX1],O=C[CH2]c1nnc2ccccc2n1
1196,Het_66_B,"c1ccc4c(c1)nc(nc4)[N!H0]C2=NC(C=C[N!H0]2)([CH2,CH3])[CH2,CH3]",*C1(*)C=CNC(Nc2ncc3ccccc3n2)=N1
1197,Het_66_C,c1ccc2nc([C!H0]=C([OH1])[#6])c([C!H0]=C([OH1])[#6])nc2a1,CC([OH])=Cc1nc2*cccc2nc1C=C(C)[OH]
1198,Het_66_D,c1ccc7c(c1)nc(c(n7)[CH2]C(=[OX1])cc)[CH2]C(=[OX1])cc,ccC(=O)[CH2]c1nc2ccccc2nc1[CH2]C(=O)cc
1199,Het_66_E,c1ccc4c(c1)nc(c(n4)c2ccccc2)c7c(cccc7)[OH1],[OH]c1ccccc1c1nc2ccccc2nc1c1ccccc1
1200,Het_66_anisole,"[CH2,CH3]Oc1[cH][cH][cH][cH]c1[N!H0]c2c3c(O[CH2,CH3])ccc(O[CH2,CH3])c3ncc2",*Oc1[cH][cH][cH][cH]c1Nc1ccnc2c(O*)ccc(O*)c12
1201,Het_76_A,s1[cH][cH][cH]c1C2[N!H0]N=C(c4ccncc4)c3c(cccc3)N=2,c1ccc2c(c1)N=C(c1[cH][cH][cH]s1)NN=C2c1ccncc1
1202,Het_465_misc,c1c4CCc4cc2OCOc12,C1Oc2cc3c(cc2O1)CC3
1203,Het_565_A,c1n([#6])c2c3ncnc3c([OH1])[cH]c2c1C=[OX1],Cn1cc(C=O)c2[cH]c([OH])c3ncnc3c21
1204,Het_565_indole,"[#6!H0]1=,:[#6!H0]-,:[#7]([CH2,CH3])c7c1c9[#6!H0]=,:[#6!H0]-,:[#7](c9c(c7O[CH2,CH3])O[CH2,CH3])[CH2,CH3]",*Oc1c(O*)c2c(c3c1N(*)C=C3)C=CN2*
1205,Het_666_A,"[#7]1-,:c2c(-,:[#6](=N)c6ccccc16)cccc2",N=C1c2ccccc2Nc2ccccc21
1206,Het_666_B,"c1cccc9c1Oc2c(N9[CH2][CH2,CH3])cccc2",*[CH2]N1c2ccccc2Oc2ccccc21
1207,Het_666_C,"c13cc2ccccc2cc1-,:[#7]([CH2,CH3])-,:[#6](=[OX1])-,:[#6](-cc[N!H0][CH2,CH3])=,:[#7]3",*NccC1=Nc2cc3ccccc3cc2N(*)C1=O
1208,Het_6666_A,c1ccc4c(c1)nc8c(n4)ccc5c8cccc5,c1ccc2c(c1)ccc1nc3ccccc3nc12
1209,Het_pyridiniums_B,"[#6]1=,:[#6]-,:[#6]=,:[#6]-,:*2=,:[#6]1-,:*=,:[#7+,#7v4](~cc)-,:*=,:[#6]2[H,*]",*C1=**(~cc)=*C2=*1C=CC=C2
1210,Het_pyridiniums_C,"[#6]1~[#6]~[#6]~[#7+,#7v4]2~[#6](~[#7]1)~[#6]3~[#6]~[#6]~[#6]~[#7](-cc)~[#6]3~[#7]2",ccN1~C~C~C~C2C~1~N*1~C~C~CN~C~1~2
1211,Het_thio_5_A,"[CH2,CH3][SX2]c1n(-!@[CH2,CH3])c(-c2ccccc2)[cH]n1",*Sc1n[cH]c(-c2ccccc2)n1*
1212,Het_thio_5_B,C1(C=[OX1])(cc)[SX2]C=N[NH]1,ccC1(C=O)[NH]N=CS1
1213,Het_thio_5_C,"[SX1]=[#6]1-,:[#7!H0]-,:[#7]=,:[#6](c2[cH][cH]c(O[CH2,CH3])[cH][cH]2)-,:[#8]1",*Oc1[cH][cH]c(C2=NNC(=S)O2)[cH][cH]1
1214,Het_thio_5_imine_A,[#7]=C1SC(=[#7])N=C1,N=C1C=NC(=N)S1
1215,Het_thio_5_imine_B,"N1([CH2,CH3])C(=S)N(-cc)C(=N-cc)C1=N-cc",*N1C(=S)N(cc)C(=Ncc)C1=Ncc
1216,Het_thio_5_imine_C,S1C(=N[N!H0])SC(=N-cc)C1=N-cc,ccN=C1SC(=NN)SC1=Ncc
1217,Het_thio_6_ene,c1cN=CC(=CN[#6])S1,CNC=C1C=NccS1
1218,Het_thio_6_furan,"[CH2,CH3][SX2]c1nc(-c2o[cH][cH][cH]2)c(-c3o[cH][cH][cH]3)nn1",*Sc1nnc(-c2[cH][cH][cH]o2)c(-c2[cH][cH][cH]o2)n1
1219,Het_thio_65_A,"[#7]1=,:[#6]([SX2][CH2,CH3])-,:[#7]=,:[#7]-,:[#6]2=,:[#6]1-,:[#6]([CH2,CH3])=,:[#7]-,:[#7]2-c3cccccc3",*SC1=NC2=C(N=N1)N(c1cccccc1)N=C2*
1220,Het_thio_65_B,"[N!H0][#6]3=,:[#7]-,:[#6](=,:[#7]-,:[#6]7=,:[#7]-,:[#7]=,:[#6](-,:[#7]37)S[#6])[N!H0][#6]",CNC1=NC2=NN=C(SC)N2C(N)=N1
1221,Het_thio_65_C,"n1c2ccccc2n([CH2,CH3])c1S[CH2]C(=[OX1])[N!H0]N=[C!H0][C!H0]=[C!H0]",*n1c(S[CH2]C(=O)NN=CC=C)nc2ccccc21
1222,Het_thio_65_D,"c1(S[CH2]C(=[OX1])[NH]-cc)nc2[cH]c([F,Cl,Br,I])c[cH]c2[nH]1",*c1c[cH]c2[nH]c(S[CH2]C(=O)[NH]cc)nc2[cH]1
1223,Het_thio_66_A,c1ccc2[CH2][CH2]N=C(c2c1)[SX2][CH2]C(=[OX1])c2ccccc2,O=C([CH2]SC1=N[CH2][CH2]c2ccccc21)c1ccccc1
1224,Het_thio_66_one,"c1cccc2c1-,:[#16]-,:[#6](C=[OX1])=,:[#6]-,:[#7]2",O=CC1=CNc2ccccc2S1
1225,Het_thio_67_A,"[CH2,CH3][SX2]c1nc2OC=Ncc-c2nn1",*Sc1nnc2c(n1)OC=Ncc-2
1226,Het_thio_656a,n1nc(S[CH2]C=[OX1])nc2c1c3c(n2[CH2][CH]=[CH2])cccc3,C=[CH][CH2]n1c2ccccc2c2nnc(S[CH2]C=O)nc21
1227,Het_thio_656b,CC(=[OX1])[CH2][SX2]c1nc2[nH]c3[cH][cH][cH][cH]c3c2nn1,CC(=O)[CH2]Sc1nnc2c(n1)[nH]c1[cH][cH][cH][cH]c12
1228,Het_thio_656c,"[#6]1=,:[#6]-,:[#6]=,:[#6]-,:[#6]2-,:[#7+,#7v4]=,:[#6]3-,:[#7](N=C(c5ccccc5)[CX4]S3)-,:[#6]12",*1=C2SCC(c3ccccc3)=NN2C2C=CC=CC12
1229,Het_thio_665,"c1ccc7c(c1)NC3=C(S7)SC(=C3)[CH2,CH3]",*C1=CC2=C(S1)Sc1ccccc1N2
1230,Het_thio_666_A,"[cH]1[cH][cH][cH]c5N([H,CH3,$([CH2][C!H0])])c7c(~[H,$([N!H0][CX4]),$(cc)])c(~[H,$(cc)])c([H,NH2,$([OX2][CX4])])[cH]c7Sc15",*~c1c(~*)c2c([cH]c1*)Sc1[cH][cH][cH][cH]c1N2*
1231,Het_thio_676_A,"c1ccc4c(c1)Sc8[cH][cH]c([cH]c8C(C4)N([H,CX4])([H,CX4]))[H,#8,#16X2,CX4,$(N([H,CX4])[H,CX4])]",*c1[cH][cH]c2c([cH]1)C(N(*)*)Cc1ccccc1S2
1232,Het_thio_676_B,[CH2]1Sc2[cH][cH][cH][cH]c2C(Occ)c3[cH][cH][cH][cH]c13,ccOC1c2[cH][cH][cH][cH]c2[CH2]Sc2[cH][cH][cH][cH]c21
1233,Het_thio_pyr_A,"n1c(S[C!H0])c(C#[NX1])c(c2ccc(O[Ch2,CH3])cc2)[cH]c1(cc)",*Oc1ccc(c2[cH]c(cc)nc(SC)c2C#N)cc1
1234,Het_thio_N_5A,N=C1N=CNS1,N=C1N=CNS1
1235,Het_thio_N_5B,"[#6]1~[#6](~[#7]~[#7]~[#6](~[CH2,CH3])~[CH2,CH3])~[#7]~[#16]~[#6]1",*~C(~*)~N~N~C1~CC~S~N~1
1236,Het_thio_N_5D,"[#7]1=,:[#7]-,:[#16]-,:[#6]=,:[#6]1-[#6]2-,:[#8]-,:[#7]=,:[#6](-cc)-,:[#7]=,:2",ccC1=NOC(C2=CSN=N2)=N1
1237,Het_thio_N_55,[C!H0]c1nn(c3ccccc3)s2[a!c]acc12,Cc1nn(c2ccccc2)s2*:*cc12
1238,Het_thio_N_65A,c1cC2=C(SNC2=S)CN1,S=C1NSC2=C1ccNC2
1239,Het_thio_urea_ene,[OX1]=CC1=NN(cc)C(=[C!H0]cc)S1,ccC=C1SC(C=O)=NN1cc
1240,Het_pyraz_misc,C(F)(F)C(=[OX1])[N!H0]c1[cH]n([CH2][CH2]O[CH2]-cc)n[cH]1,cc[CH2]O[CH2][CH2]n1[cH]c(NC(=O)C(F)F)[cH]n1
1241,Styrene_A,C1Cc3ccccc3C(c5c1cccc5)=CC,CC=C1c2ccccc2CCc2ccccc21
1242,Styrene_B,"c1ccc4c(c1)[SX2,CX4]c8ccc(cc8C4=CC)[H,Cl,CX4]",*c1ccc2c(c1)C(=CC)c1ccccc1*2
1243,Styrene_C,"c1ccc4c(c1)C([#6]8=,:[#6](SC4)-,:[#16]-,:[#6]=,:[#6]8)=C",C=C1C2=C(SCc3ccccc31)SC=C2
1244,Styrene_anil_A,c1ccc7c(c1)C(c2c7ccc(c2)[NH2])=[C!H0][#6],CC=C1c2ccccc2c2ccc([NH2])cc21
1245,Styrene_imidazole_A,C(=[C!H0][CH2]n1[cH]n[cH][cH]1)(-cc)-cc,ccC(=C[CH2]n1[cH][cH]n[cH]1)cc
1246,Ene_cyano_B,[NH2]c1nc2C(C#[NX1])=CC(=C)c2cc1C#[NX1],C=C1C=C(C#N)c2nc([NH2])c(C#N)cc21
1247,Ene_cyano_C,C=C(C#[NX1])C(=[NH])NN,C=C(C#N)C(=N)NN
1248,Ene_cyano_D,C(C#[NX1])(C#[NX1])=C(S)S,N#CC(C#N)=C(S)S
1249,Ene_cyano_E,[OX1]=C[C!H0]=C(C#[NX1])[#6],CC(=CC=O)C#N
1250,Ene_cyano_F,[OH1]C(=[OX1])c1c([OH1])[cH]c([cH][cH]1)-c2[cH][cH]c(o2)[C!H0]=C(C#[NX1])-c3nccn3,N#CC(=Cc1[cH][cH]c(-c2[cH][cH]c(C(=O)[OH])c([OH])[cH]2)o1)c1nccn1
1251,Ene_cyano_G,"[#7]1([#6])-,:[#6!H0]=,:[#6!H0]-,:[#6!H0]=,:[#6]1[C!H0]=C(C#[NX1])c2nccs2",CN1C=CC=C1C=C(C#N)c1nccs1
1252,Ene_five_het_G,"C1(=[OX1])C(=[C!H0][$(c2ccccc2),$(c2ccc[a!c]2)])N=C(aaa)[#16,$(Naa)]1",*C=C1N=C(*:*:*)*C1=O
1253,Ene_five_het_H,N1=CC(C(N1)=S)=C,C=C1C=NNC1=S
1254,Ene_five_het_I,c1(ccco1)[C!H0]=!@C2C(=[OX1])c5c(cccc5)[!#1!#6]2,O=C1C(=Cc2ccco2)*c2ccccc21
1255,Ene_five_het_J,"S=[#6]1-,:[#7!H0]-,:[#6]=,:[#6]-,:[#6]2=,:[#6]1C(=[OX1])OC2=[C!H0]",C=C1OC(=O)C2=C1C=CNC2=S
1256,Ene_five_het_K,"[#7]1([#6])-,:[#6H]=,:[#6H]-,:[#6H]=,:[#6]1([CH]=C2C(=[OX1])[!#6]C=,:*2)",CN1[CH]=[CH][CH]=C1[CH]=C1*=C*C1=O
1257,Ene_five_het_L,[OX1]=C1C(=!@[C!H0]c3ccnc3)c2c(cccc2)N1,O=C1Nc2ccccc2C1=Cc1ccnc1
1258,Ene_five_het_M,"C1=,:C[O,S]C(=CC=[OX1])C1=[OX1]",O=CC=C1*C=CC1=O
1259,Ene_five_het_N,"C1(=[OX1])C(=[C!H0]c2cc([F,Cl,Br,I])ccc2O[CH2,CH3])N=C(S[CH2,CH3])S1",*Oc1ccc(*)cc1C=C1N=C(S*)SC1=O
1260,Ene_six_het_B,"c2ccccc2C(=[OX1])[C!H0]=[#6]1-,:[#6](=[OX1])-,:[#7H]-,:[#6](=[OX1])-,:[#6](=[CH]c3ccccc3)-,:[#7!H0]1",O=C1[NH]C(=O)C(=[CH]c2ccccc2)NC1=CC(=O)c1ccccc1
1261,Ene_six_het_C,[OX1]=C1cc[CH2]NC1=[C!H0],C=C1N[CH2]ccC1=O
1262,Ene_six_het_D,[OX1]=C1NNC(aa)=NC1=[C!H0],*:*C1=NC(=C)C(=O)NN1
1263,Ene_quin_methide,"aaC([H,$(C#[NX1])])=[#6]1-,:[#6]=,:[#6]-,:[#6](=[OX1,N!R])-,:[#6]=,:[#6]1",*C(*:*)=C1C=CC(=*)C=C1
1264,Ene_rhod_C,"S1C(=Ncc)N([H,$([CH2][CH2]O),$(cc)])C(=[OX1])C1(=[C!H0][$(cccCl),$(c[a!c])])",*C=C1SC(=Ncc)N(*)C1=O
1265,Ene_rhod_D,"S1C(=!@N[H,$([N!H0](N)cc)])N([H,$(cnccs)])C(=[OX1])C1=[C!H0]cc[Cl,$(O[C!H0])]",*ccC=C1SC(=N*)N(*)C1=O
1266,Ene_rhod_E,S1C(=[OX1])NC(=[SX1])C1=[C!H0]cc,ccC=C1SC(=O)NC1=S
1267,Ene_rhod_F,"n1ccc([C!H0]=C2C(=[OX1])NC(=[!#1!#6])N2)c1[CH2,CH3]",*c1nccc1C=C1NC(=*)NC1=O
1268,Ene_rhod_G,[OH1][CX3](=[OX1])c1cccc(c1)cac[C!H0]=C2C(=[!#1!#6])NC(=[!#1!#6])[!#1!#6]2,*=C1*C(=Cc*cc2cccc(C(=O)[OH])c2)C(=*)N1
1269,Ene_rhod_H,"N1=C([CH2,CH3])C(=[OX1])N=C2N1C(=[OX1])C(=[C!H0]cc)S2",*C1=NN2C(=O)C(=Ccc)SC2=NC1=O
1270,Ene_rhod_I,"N1([CH2,CH3])C(=S)[N!H0]C(=[C!H0]c2cc(Br)ccc2)C1(=O)",*N1C(=O)C(=Cc2cccc(Br)c2)NC1=S
1271,Ene_rhod_J,"[CH2,CH3]N1C(=[#16,#7])[!#6]C(=[#6]2-,:[#6H]=,:[#6H]cc-,:[#7]2[CH2,CH3])C1=[OX1]",*N1cc[CH]=[CH]C1=C1*C(=*)N(*)C1=O
1272,Ene_misc_A,C1([#8])OC([#6])([#8])C=C1,CC1(O)C=CC(O)O1
1273,Ene_misc_B,cc[CH2][C!H0](C=[OX1])N1C(=[OX1])[C!H0]2[CH2]C=C[CH2][C!H0]2C1(=[OX1]),cc[CH2]C(C=O)N1C(=O)C2[CH2]C=C[CH2]C2C1=O
1274,Ene_misc_C,"c1ccc4c(c1)N(C(C=C4)([CH2,CH3])[CH2,CH3])C(=[OX1])[N!H0]c3ccc(c(c3)O[CH2,CH3])O[CH2,CH3]",*Oc1ccc(NC(=O)N2c3ccccc3C=CC2(*)*)cc1O*
1275,Ene_misc_D,"c12[cH]c(O[CH2,CH3])c(O[CH2,CH3])[cH]c1C([#6])=C([#6])S[CH2]2",*Oc1[cH]c2c([cH]c1O*)C(C)=C(C)S[CH2]2
1276,Ene_misc_E,"c1(O[CH2,CH3])c(O[CH2,CH3])[cH]c2C=C[C!H0]Sc2[cH]1",*Oc1[cH]c2c([cH]c1O*)SCC=C2
1277,Dhp_amidine_A,[N!H0]1N=C([N!H0])SC(-cc)=C1-cc,ccC1=C(cc)SC(N)=NN1
1278,Dhp_amino_CN_A,"[NH2]C1=C(C#[NX1])[C!H0](cc)C([CH2,CH3])=C(C=C)O1",*C1=C(C=C)OC([NH2])=C(C#N)C1cc
1279,Dhp_amino_CN_B,"[NX3H2,OX2H1]C1=C(C#[NX1])[C!H0](cc)c2c(n(C)nc2)O1",*C1=C(C#N)C(cc)c2cnn(C)c2O1
1280,Dhp_amino_CN_C,"[NH2][#6]1=,:[#6](C#[NX1])-,:[#6!H0](cc)-,:[#6](C#[NX1])=,:[#6](cc)-,:[#8]1",ccC1C(C#N)=C([NH2])OC(cc)=C1C#N
1281,Dhp_amino_CN_D,[NH2]C1=C(C#[NX1])[C!H0](cc)c2c(ccs2)O1,ccC1C(C#N)=C([NH2])Oc2ccsc21
1282,Dhp_amino_CN_E,"[CH2,CH3][SX2]C1=C(C#[NX1])[C!H0](cc)C(C#[NX1])C(=O)N1",*SC1=C(C#N)C(cc)C(C#N)C(=O)N1
1283,Dhp_amino_CN_F,"[NH2][#6]1=,:[#6](C#[NX1])-,:[#6!H0](c2cccs2)-,:[#6](C(=[OX1])O[#6])=,:[#6]([CH2,CH3])-,:[#8]1",*C1=C(C(=O)OC)C(c2cccs2)C(C#N)=C([NH2])O1
1284,Dhp_amino_CN_G,"[SX2]1C=C(C#[NX1])C([#6])(C=[OX1])C([$(C=[OX1]),$(C#[NX1])])=C1[NH2]",*C1=C([NH2])SC=C(C#N)C1(C)C=O
1285,Dhp_amino_CN_H,[NH2]C1=C(C#[NX1])[C!H0](-cc)S[CX4]S1,ccC1SCSC([NH2])=C1C#N
1286,Dhp_keto_A,"[#7]1([H,CX4])-,:[#6]=,:[#6](C(=[OX1])ccc)-,:[#6]([#6])-,:[#6]([$(C=[OX1]),$(C#[NX1])])=,:[#6]1[CH3]",*C1=C([CH3])N(*)C=C(C(=O)ccc)C1C
1287,Cyano_amino_het_A,c1(c(nc4c(c1C#[NX1])c(c(cc4)C#[NX1])[NH2])[NH2])C#[NX1],N#Cc1ccc2nc([NH2])c(C#N)c(C#N)c2c1[NH2]
1288,Cyano_amino_het_B,n1c([SX2]c3c([NH2])cccc3)c(C#[NX1])c(-c2ccccc2)c(C#[NX1])c1([NH2]),N#Cc1c([NH2])nc(Sc2ccccc2[NH2])c(C#N)c1-c1ccccc1
1289,Сyano_keto_A,"[CH2,CH3][C!H0](C#[NX1])C(=[OX1])[#6]",*C(C#N)C(C)=O
1290,Cyano_cyano_B,C1(C#[NX1])(C#[NX1])[C!H0](C(=[OX1])C)[C!H0]1,CC(=O)C1CC1(C#N)C#N
1291,Cyano_ene_amine_B,C=CC(C#[NX1])(C#[NX1])C(C#[NX1])=C[NH2],C=CC(C#N)(C#N)C(=C[NH2])C#N
1292,Cyano_ene_amine_C,ccC(=[OX1])[N!H0]C(=[OX1])C(C#[NX1])=[C!H0][N!H0]cc,ccNC=C(C#N)C(=O)NC(=O)cc
1293,Cyano_imine_C,[OX1]=S(=[OX1])C(C#[NX1])=N[N!H0],NN=C(C#N)S(=O)=O
1294,Cyano_imine_D,[OX1]=C1C(C#[NX1])=NNCC1,N#CC1=NNCCC1=O
1295,Cyano_pyridone_C,"C1(C([CH2,CH3])=C(C#[NX1])C(~[#8])~[#7]~[#6]1(~[#8]))=[C!H0]cc",*C1=C(C#N)C(~O)~N~C(~O)C1=Ccc
1296,Cyano_pyridone_D,"[OX1]=[#6]1-,:[#6](=,:[#6]-,:[#6](-,:[#7]-,:[#7]1)C=[OX1])C#[NX1]",N#CC1=CC(C=O)NNC1=O
1297,Cyano_pyridone_E,"ac[#6]1=,:[#6!H0]-,:[#6](co)=,:[#6](C#[NX1])-,:[#6](=[OX1])-,:[#7!H0]1",*cC1=CC(co)=C(C#N)C(=O)N1
1298,Cyano_pyridone_G,"N1(c2ccc(O[CH2,CH3])cc2)C(=[OX1])C(C#[NX1])=CC(n3cncc3)=N1",*Oc1ccc(N2N=C(n3ccnc3)C=C(C#N)C2=O)cc1
1299,Cyano_misc_A,c1(c2ccccc2nnc1)C(cc)C#[NX1],ccC(C#N)c1cnnc2ccccc12
1300,Thio_aldehyd_A,"[#1,#6][C!H0](=[SX1])",*C=S
1301,Thio_amide_A,"[#6!H0]1=,:[#6]-,:[#8]-,:[#6](=,:[#6!H0]1)C(=[SX1])N5[CH2][CH2]*[CH2][CH2]5",S=C(C1=CC=CO1)N1[CH2][CH2]*[CH2][CH2]1
1302,Thio_amide_B,[CX4][N!H0]C(cc)=[C!H0]C(=S)[N!H0]c1ccccc1,CNC(=CC(=S)Nc1ccccc1)cc
1303,Thio_amide_C,[C!H0](c1ccccc1)(c2ccccc2)C(=S)[N!H0],NC(=S)C(c1ccccc1)c1ccccc1
1304,Thio_amide_D,[C!H0]N([C!H0])[#6]:[#6][N!H0]C(=S)[C!H0],CC(=S)NC:CN(C)C
1305,Thio_amide_E,"c1cccnc1C(=S)[N!H0]c2ccccc2O[CH2,CH3]",*Oc1ccccc1NC(=S)c1ccccn1
1306,Thio_amide_F,acC(=S)[N!H0][N!H0]ca,*cNNC(=S)c*
1307,Thio_ester_A,C1=C(SC(C=C1)=S)[#7],NC1=CC=CC(=S)S1
1308,Thio_ester_B,"ccC(=[SX1])[SX2][C!H0][CH2,CH3,$(cc)]",*CSC(=S)cc
1309,Thio_ester_C,"[#7]1-,:[#6](=[OX1])=,:[#6!H0]-,:[#6]([#6])-,:[#16]-,:[#6]1(=S)",CC1C=C(=O)NC(=S)S1
1310,Thio_ene_amine_A,"S=CC([CH2,CH3])=C([CH2,CH3])N([CH2,CH3])[CH2,CH3]",*C(C=S)=C(*)N(*)*
1311,Thio_est_cyano_A,C1=CN(C(c5ccccc15)(C#[NX1])C(=S)S)C=[OX1],N#CC1(C(S)=S)c2ccccc2C=CN1C=O
1312,Thio_imide_A,c2ccccc2N1C(=[OX1])C(Sc3ccccc3)=[C!H0]C1=[OX1],O=C1C=C(Sc2ccccc2)C(=O)N1c1ccccc1
1313,Thio_pyridine_A,c1(nanc(c2o[cH][cH][cH]2)n1)S[CX4],CSc1n*nc(c2[cH][cH][cH]o2)n1
1314,Thio_thiomorph_Z,"[OX1]=C(N3CCSCC3)c9c([cH][cH][cH][cH]9)S[CH2,CH3]",*Sc1[cH][cH][cH][cH]c1C(=O)N1CCSCC1
1315,Thio_urea_A,"c1c([N!H0][CX3](=[SX1])[N!H0][CH2][CH2][CH2]N([CH2,CH3])c2ccccc2)cccc1",*N([CH2][CH2][CH2]NC(=S)Nc1ccccc1)c1ccccc1
1316,Thio_urea_B,"c1c([#7!H0]C(=S)[#7!H0][CH2][CH2][#7]([CH2,CH3])c2ccccc2)cccc1",*N([CH2][CH2]NC(=S)Nc1ccccc1)c1ccccc1
1317,Thio_urea_C,c1(ccccc1)[N!H0]C(=[SX1])N[N!H0]C(=[OX1])c2a[a!c]cc2,O=C(NNC(=S)Nc1ccccc1)c1*:*cc1
1318,Thio_urea_D,c1(ccccc1)[N!H0]C(=[SX1])N[N!H0]c2ccccc2,S=C(NNc1ccccc1)Nc1ccccc1
1319,Thio_urea_E,c1c([N!H0]C(=[S1])[N!H0][CH2]c2ncccc2)cccc1,S=C(N[CH2]c1ccccn1)Nc1ccccc1
1320,Thio_urea_F,C1[N!H0][N!H0]C(=[SX1])N[N!H0]1,S=C1NNCNN1
1321,Thio_urea_G,"c1ccccc1[N!H0]C(=[SX1])N[N!H0][#6](=,:[#7R])-,:[#7R]",NC(=N)NNC(=S)Nc1ccccc1
1322,Thio_urea_H,"[#6]1(=S)-,:[#7]([CH2]c2occc2)-,:[#6](cc)=,:[#7]-,:[#7!H0]1",ccC1=NNC(=S)N1[CH2]c1ccco1
1323,Thio_urea_I,c1ccccc1[N!H0]C(=[SX1])[N!H0]N=Cc2ccnc2,S=C(NN=Cc1ccnc1)Nc1ccccc1
1324,Thio_urea_J,c1(ccoc1[C!H0])C=N[N!H0]C(=[SX1])[N!H0],Cc1occc1C=NNC(N)=S
1325,Thio_urea_K,"[#6]1(=[SX1])-,:[#7]2-,:[#6]=,:[#6]-,:[#7]=,:[#7]-,:[#6]2=,:[#7][#7!H0]1",S=C1NN=C2N=NC=CN12
1326,Thio_urea_L,[CX4][SX2]C(=N-aaaa)[N!H0]N=[#6],*:*:*:*N=C(NN=C)SC
1327,Thio_urea_M,"cc[#7]([CH2,CH3])[CH2][CH2][CH2][#7!H0]C(=S)[#7!H0]c1c([F,Cl,Br,I])[cH]c([CH2,CH3])[cH][cH]1",*c1[cH][cH]c(NC(=S)N[CH2][CH2][CH2]N(*)cc)c(*)[cH]1
1328,Thio_urea_N,o1[cH][cH][cH]c1[CH2][N!H0]C(=S)N([C!H0])[CH2]c2ccccc2,CN([CH2]c1ccccc1)C(=S)N[CH2]c1[cH][cH][cH]o1
1329,Thio_urea_O,[cH]1c([N!H0]C(=S)[N!H0][C!H0]c3oc([C!H0])[cH][cH]3)[cH]c2c(O[CH2]O2)[cH]1,Cc1[cH][cH]c(CNC(=S)Nc2[cH][cH]c3c([cH]2)O[CH2]O3)o1
1330,Thio_urea_P,"[OX1]=C-!@n1ccc2c1-,:[#7!H0]-,:[#6](=S)-,:[#7!H0]2",O=Cn1ccc2c1NC(=S)N2
1331,Thio_urea_Q,"[cH]1[cH][cH][cH]c2[cH][cH][cH]c(c12)C([CH2,CH3])=N[N!H0]C(=S)[N!H0]ccc",*C(=NNC(=S)Nccc)c1[cH][cH][cH]c2[cH][cH][cH][cH]c12
1332,Thio_urea_R,c1ccccc1[N!H0]C(=S)N[N!H0][C!H0]=[C!H0]C=[OX1],O=CC=CNNC(=S)Nc1ccccc1
1333,Thio_carbam_A,"[CH2,CH3]SC(=S)[N!H0][CH2]-cc",*SC(=S)N[CH2]cc
1334,Thio_carbam_ene,S1C(=S)NC=C[CX4]1,S=C1NC=CCS1
1335,Thio_carbonate_B,"[OX1]=[#6]1-,:[#16]c2cccc(O[CH2,CH3])c2-,:[#8]1",*Oc1cccc2c1OC(=O)S2
1336,Thio_cyano_A,[N!H0]1C(=S)[C!H0](C#[NX1])[C!H0](-cc)[C!H0]=C1(-cc),ccC1C=C(cc)NC(=S)C1C#N
1337,Thio_imine_ium,"[CX4][#7+,#7v4]([CX4][OH1])=CS[C!H0]",CSC=*(C)C[OH]
1338,Thio_keto_het,"[#6]1=,:[#6](C=S)-,:[#7]2-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:[#6]2=,:[#6]1",S=CC1=CC=C2C=CC=CN12
1339,Thiophene_C,"[CH2,CH3]N([CH2,CH3])[C!H0]=CC(=[OX1])c1c([SX2])sc([$(C#[NX1]),$(C=[OX1])])c1",*c1cc(C(=O)C=CN(*)*)c(S)s1
1340,Thiophene_D,"s1[cH][cH]c(O[CH2,CH3])c1C(=[OX1])[N!H0][N!H0]",*Oc1[cH][cH]sc1C(=O)NN
1341,Thiophene_E,"c1(sc([H,CH2,CH3])[cH][cH]1)C([H,CH2,CH3])C(=[OX1])[NH]c2nccs2",*C(C(=O)[NH]c1nccs1)c1[cH][cH]c(*)s1
1342,Thiophene_F,S(=[OX1])(=[OX1])[N!H0]c1sc([C!H0])c([C!H0])c1(C(=[OX1])[N!H0]),Cc1sc(NS(=O)=O)c(C(N)=O)c1C
1343,Thiophene_amino_B,"c2ccccc2[#7!H0]c1sc([$([#6]=[#8]),$(C#[#7]),$([#6]([#8!H0])=[#6])])c([#7])c1[$(C#[#7]),$([#6](n)n)]",*c1sc(Nc2ccccc2)c(*)c1N
1344,Thiophene_amino_C,"[C!H0][CH2]c1sc([N!H0]C(=[OX1])CCC=[OX1])c([$(C(=[OX1])O),$(C#[NX1])])c1[CH2,CH3]",*c1c([CH2]C)sc(NC(=O)CCC=O)c1*
1345,Thiophene_amino_D,C=CC(=[OX1])Nc1sc(C(=[OX1])O)c([C!H0])c1(C#[NX1]),Cc1c(C(O)=O)sc(NC(=O)C=C)c1C#N
1346,Thiophene_amino_E,"[#6]1=,:[#6]-,:[#16]-,:[#6](=,:[#6]1[NH2])[C!H0]=[C!H0][#6]2=,:[#6]-,:[#6]=,:[#6]-,:[#16]2",[NH2]C1=C(C=CC2=CC=CS2)SC=C1
1347,Thiophene_amino_F,[NH2]c1sc([NH]C(=[OX1])c3ccccc3)c(C#[NX1])c1c2aaaaa2,N#Cc1c([NH]C(=O)c2ccccc2)sc([NH2])c1c1*:*:*:*:*1
1348,Thiophene_amino_G,cccccc-c1sc([N!H0]C(=[OX1])[#6])c(C(=[OX1])[OH1])c1,CC(=O)Nc1sc(-cccccc)cc1C(=O)[OH]
1349,Thiophene_amino_H,[#6!H0][N!H0]c1sc([#6!H0])c([#6!H0])c1C(=[OX1])[N!H0]cc,CNc1sc(C)c(C)c1C(=O)Ncc
1350,Keto_naphthol_A,"[#6]C(=[OX1])c1cccc2cccc([OH1,NH2])c12",*c1cccc2cccc(C(C)=O)c12
1351,Keto_thiophene,"c1(sc2ccccc2c1([CH2,CH3]))C(=[OX1])[CH2][CH2,CH3]",*[CH2]C(=O)c1sc2ccccc2c1*
1352,Keto_phenone_A,c1cccc5c1C(c8c5nacc8)=[OX1],O=C1c2ccccc2c2n*ccc21
1353,Keto_phenone_B,c1cccc5c1C(C8C5=N[!#1!#6]=CC8)=[OX1],O=C1C2CC=*N=C2c2ccccc21
1354,Keto_phenone_C,c1(cc3c(c5ccccc15)c4c(C3=[OX1])cccc4)[OH1],O=C1c2ccccc2c2c1cc([OH])c1ccccc12
1355,Keto_phenone_zone_A,c1c(cccc1)C(=[OX1])[N!H0]N=C2c3c(cccc3)c4c2cccc4,O=C(NN=C1c2ccccc2c2ccccc21)c1ccccc1
1356,Keto_keto_beta_B,[CX4]1C(=[OX1])NNC(=[OX1])1,O=C1CC(=O)NN1
1357,Keto_keto_beta_C,c1ccc7c(c1)C(C(=C7[#8!H0])[#6])=[OX1],CC1=C(O)c2ccccc2C1=O
1358,Keto_keto_beta_D,[OX1]=CC=[C!H0][OH1],O=CC=C[OH]
1359,Keto_keto_beta_E,[OX1]=C[C!H0]=C([OH1])C([OH1])=[C!H0]C(=[OX1])[#6],CC(=O)C=C([OH])C([OH])=CC=O
1360,Keto_keto_beta_F,"[CH2,CH3]C([OH1])=C(C(=[OX1])[CH2,CH3])[C!H0]C#C",*C(=O)C(CC#C)=C(*)[OH]
1361,Keto_keto_gamma,[OX1]=C2[CX4]CC(=[OX1])c7c2cccc7,O=C1CCC(=O)c2ccccc21
1362,Thiaz_ene_C,"[#6]1([F,Cl,Br,I,$([#7v4R,#7v4R+](=,:[#6R])-,:[#6R])])=,:[#6](-!@C=N)-,:[#16]-,:[#6](=[OX1])-,:[#7]1",*C1=C(C=N)SC(=O)N1
1363,Acyl_het_A,"[#7v4,#7+](=,:*-,:*=,:*)-,:*=O",*=**=**=O
1364,Anil_di_alk_G,"[CX4]N([CX4])c1[cH][cH]c([#6]2=,:[#7]-,:[#6]=,:[#6]-,:*2)[cH][cH]1",CN(C)c1[cH][cH]c(C2=NC=C*2)[cH][cH]1
1365,Anil_di_alk_H,"[cH]1c([N!H0]S(=[OX1])(=[OX1])c2caccc2)[cH]c(N([CH2,CH3])[CH2,CH3])[cH][cH]1",*N(*)c1[cH][cH][cH]c(NS(=O)(=O)c2c*ccc2)[cH]1
1366,Anil_di_alk_K,c1([NH2])ccc(N([CX3])[CX3])cc1,CN(C)c1ccc([NH2])cc1
1367,Anil_di_alk_L,c1cc3c(cc1)N([CH2][CH2]N4C(c6c(C4=[OX1])cccc6)=[OX1])[CH2][CH2]3,O=C1c2ccccc2C(=O)N1[CH2][CH2]N1[CH2][CH2]c2ccccc21
1368,Anil_di_alk_O,"[cH]1c([N!H0]C(=S)[N!H0]c2ccccc2)[cH]c(N([CH2,CH3])[CH2,CH3])[cH][cH]1",*N(*)c1[cH][cH][cH]c(NC(=S)Nc2ccccc2)[cH]1
1369,Anil_di_alk_P,"[CH2,CH3]N([CH2,CH3])c1cc2nc(S[CH2,CH3])sc2cc1",*Sc1nc2cc(N(*)*)ccc2s1
1370,Anil_di_alk_ene_A,"[CH2,CH3]N([CH2,CH3])C1=[C!H0]c2ccccc2[SX2]c3ccccc13",*N(*)C1=Cc2ccccc2Sc2ccccc21
1371,Anil_di_alk_dhp,"N1C=C(C=[OX1])C(-c3ccc(N([CH2,CH3])[CH2,CH3])cc3)C2=C1(~[#7]~[#6](~[#16])~[#7]~[#6]2~[#7])",*N(*)c1ccc(C2C(C=O)=CNC3=C2C(~N)~N~C(~S)~N~3)cc1
1372,Anil_alk_bim,[cH]1[cH]c([N!H0][CH2]c2ccccc2)[cH]c2c1n([#6])[cH]n2,Cn1[cH]nc2[cH]c(N[CH2]c3ccccc3)[cH][cH]c21
1373,Anil_di_alk_coum,"c2ccccc2N([C!H0])[C!H0][C!H0][C!H0][N!H0]C(=[OX1])[#6]1-,:[#6]([CH2,CH3])=,:[#6!H0]-,:[#6](=[OX1])-,:[#8]-,:[#6]([CH2,CH3])=,:1",*C1=CC(=O)OC(*)=C1C(=O)NCCCN(C)c1ccccc1
1374,Anil_OC_no_alk_A,[NH2]c4[cH]nc(Oc5ccccc5)[cH][cH]4,[NH2]c1[cH][cH]c(Oc2ccccc2)n[cH]1
1375,Ene_one_B,C([#16])([#7])=[C!H0]C=[C!H0]C=[OX1],NC(S)=CC=CC=O
1376,Ene_one_C,C1(=[OX1])C(C(C#[NX1])=[C!H0][#7])C([#7])C=C1,NC=C(C#N)C1C(N)C=CC1=O
1377,Ene_one_amide_A,"c1ccccc1[C!H0]NC(=[OX1])C([N!H0][CH2,CH3])=[C!H0]C(=[OX1])c2ccc(O[CH2,CH3])cc2",*NC(=CC(=O)c1ccc(O*)cc1)C(=O)NCc1ccccc1
1378,Ene_one_amide_B,"c13ccc2ccccc2c1[C!H0][CX4]NC3=[C!H0]C(=[OX1])N([CH2,CH3])[CH2,CH3]",*N(*)C(=O)C=C1NCCc2c1ccc1ccccc21
1379,Ene_one_one_A,[OX1]=CC1=C(SC(=[#6!H0][#6])S1)C=[OX1],CC=C1SC(C=O)=C(C=O)S1
1380,Ene_one_one_B,C1(C(=[OX1])[CH2]C[CH2]C1(=[OX1]))=C([N!H0])C=[OX1],NC(C=O)=C1C(=O)[CH2]C[CH2]C1=O
1381,Ene_one_yne_A,C#CC(=[OX1])C#C,C#CC(=O)C#C
1382,Imine_one_B,"[N!H0](c1ccccc1)N=C(C(=[OX1])[CH2,CH3])[N!H0][$([N!H0]),$(cc)]",*NC(=NNc1ccccc1)C(*)=O
1383,Imine_ene_one_A,C1(C=Nc4c(N1)cccc4)=[C!H0]C=[OX1],O=CC=C1C=Nc2ccccc2N1
1384,Imine_ene_one_B,c1cC(=[OX1])C=C1N=[C!H0]N([CX4])[CX4],CN(C)C=NC1=CC(=O)cc1
1385,Imine_imine_A,c1ccc4c(c1)[#6]([#6]=[#7]4)=[#7!R],N=C1C=Nc2ccccc21
1386,Imine_imine_B,cc[C!H0]=[C!H0][C!H0]=NN=C,ccC=CC=NN=C
1387,Imine_imine_C,"[CH2,CH3]N([CH2,CH3])[C!H0]=NC([CH2,CH3])=NN([CH2,CH3])cc",*C(N=CN(*)*)=NN(*)cc
1388,Imine_one_fives_B,[N!R]=C2C(=[OX1])c5c(cccc5)S2,N=C1Sc2ccccc2C1=O
1389,Imine_one_fives_C,cc[N!R]=C2C(=[!#1!#6])c5ccccc5N2,*=C1C(=Ncc)Nc2ccccc21
1390,Imine_one_fives_D,C1(=[!#1!#6])C(N=CS1)=O,*=C1SC=NC1=O
1391,Imine_phenol_A,[#6]=[N!R]c3c([OH1])cccc3,C=Nc1ccccc1[OH]
1392,Imine_naphthol_A,"c12c([cH][cH][cH][cH]1)c(c([cH][cH]2)C(=N-cc)[CH2,CH3])[OH1]",*C(=Ncc)c1[cH][cH]c2[cH][cH][cH][cH]c2c1[OH]
1393,Pyrrole_C,"[#7]1([CX4])-,:[#6]([CH2,CH3])=,:[#6!H0]-,:[#6!H0]=,:[#6]1cc",*C1=CC=C(cc)N1C
1394,Pyrrole_D,"[#7]1(C)-,:[#6!H0]=,:[#6!H0]-,:[#6!H0]=,:[#6]1[CH2][N!H0]C(=[SX1])[N!H0]",CN1C=CC=C1[CH2]NC(N)=S
1395,Pyrrole_E,"[#7]1(c2[cH]a[a!c]a2)-,:[#6]([CX4])=,:[#6!H0]-,:[#6!H0]=,:[#6]1[CX4]",CC1=CC=C(C)N1c1*:*:*[cH]1
1396,Pyrrole_F,[cH]1[cH]n(-c2[a!c]ccc2C#[NX1])c[cH]1,N#Cc1cc*c1-n1c[cH][cH][cH]1
1397,Pyrrole_G,"n1(c2c[cH]c([$([NH2]),$(cn)])c[cH]2)[cH][cH][cH][cH]1",*c1c[cH]c(n2[cH][cH][cH][cH]2)c[cH]1
1398,Pyrrole_H,"C1=[Nv4,N+]([#6])CC[#7]2-,:[#6]=,:[#6]-,:[#6]=,:[#6]12",C*1=CC2=CC=CN2CC1
1399,Pyrrole_I,"[#7]1([CH2,CH3])-,:[#6]2=,:[#6](-,:[#6]:[#6]-,:[#6]2=[OX1])-,:[#6]=,:[#6]1[CH2,CH3]",*C1=CC2=C(C(=O)C:C2)N1*
1400,Pyrrole_J,"[#6]1(=,:[#6]2-,:[#6](=,:[#6](-,:[#7]1C(O)=[OX1])[CH2,CH3])S[CH2]S2)[CH2,CH3]",*C1=C2S[CH2]SC2=C(*)N1C(O)=O
1401,Pyrrole_K,"[#6]1(-,:[#7!H0]-,:[#6](c2[cH][cH][cH][cH][cH]2)=,:[#6]([CH2,CH3])-,:[#6H]=,:1)C(=[OX1])[OH1]",*C1=C(c2[cH][cH][cH][cH][cH]2)NC(C(=O)[OH])=[CH]1
1402,Pyrrole_L,"[n!H0]1c(C(=[OX1])O[CH2,CH3])c([CH2,CH3])c([CH2][CH2,CH3])c1[CH2][CH2,CH3]",*[CH2]c1nc(C(=O)O*)c(*)c1[CH2]*
1403,Pyrrole_M,"[#7]1(c2ccccc2)-,:[#6!H0]=,:[#6!H0]-,:[#6!H0]=,:[#6]1C=N[OH1]",[OH]N=CC1=CC=CN1c1ccccc1
1404,Pyrrole_N,"[#7]1([C!H0]c2[cH][cH]c[cH][cH]2)-,:[#6]([C!H0])=,:[#6!H0]-,:[#6!H0]=,:[#6]1[C!H0]",CC1=CC=C(C)N1Cc1[cH][cH]c[cH][cH]1
1405,Pyrrole_O,"[#7]1([CH2,CH3])-,:[#6]([CH2,CH3])=,:[#6](C(=[OX1])[#6])-,:[#6]=,:[#6]1-cc",*C1=C(C(C)=O)C=C(cc)N1*
1406,Thiaz_ene_D,"c2ccccc2[#7][#6]1=,:[#7+,#7v4]-,:[#6](c3ccccc3)=,:[#6][#16]1",*1=C(Nc2ccccc2)SC=C1c1ccccc1
1407,Thiaz_ene_E,"C1(S[#6R])=C([C!H0]([#6])[#6])SC(N1([H,CH2,CH3]))=[OX1]",*N1C(=O)SC(C(C)C)=C1SC
1408,Quinone_B,"c1ccc4c(c1)[#6]7=,:[#6]8-,:[#6]([#6]4=[OX1])=,:[#6]-,:[#6]=,:[#6]-,:[#6]8=,:[#7]-,:[#8]7",O=C1C2=CC=CC3=NOC(=C23)c2ccccc21
1409,Quinone_C,[OX1]=C1c2ccccc2C3=C([OH1])C(=[OX1])Nc4cccc1c34,O=C1Nc2cccc3c2C(=C1[OH])c1ccccc1C3=O
1410,Quinone_D,"[!#1!#6]=[#6]1[#6]=,:[#6][#6]=,:[#6][#6]1=[!#1!#6]",*=C1C=CC=CC1=*
1411,Diazox_A,O(c2ccccc2)c3cc1nonc1cc3,c1ccc(Oc2ccc3nonc3c2)cc1
1412,Diazox_B,Clc2cc1nonc1cc2,Clc1ccc2nonc2c1
1413,Diazox_C,N2=Nc1n[a!c]nc1N=Ncc2,*1nc2c(n1)N=NccN=N2
1414,Diazox_D,[C!H0]1([OH1])c2n[a!c]nc2[C!H0]([OH1])C=C1,[OH]C1C=CC([OH])c2n*nc21
1415,Diazox_E,[NH2]c1c([NH2])[cH][cH]c2nonc12,[NH2]c1[cH][cH]c2nonc2c1[NH2]
1416,Diazox_sulfon_B,c3ccccc3N1[C!H0][C!H0]N([C!H0][C!H0]1)S(=[OX1])(=[OX1])c4c2nsnc2ccc4,O=S(=O)(c1cccc2nsnc12)N1CCN(c2ccccc2)CC1
1417,Sulfonamide_C,[cH]1c([N!H0]S(=[OX1])(=[OX1])c2ccc([!#1!#6])cc2)[cH]c3c(O[CH2]O3)[cH]1,*c1ccc(S(=O)(=O)Nc2[cH][cH]c3c([cH]2)O[CH2]O3)cc1
1418,Sulfonamide_D,c1c(ccc(c1)[N!H0]S(=[OX1])(=[OX1]))[N!H0]S(=[OX1])(=[OX1]),O=S(=O)Nc1ccc(NS(=O)=O)cc1
1419,Sulfonamide_E,cc[N!H0]S(=[OX1])(=[OX1])[N!H0]cc,ccNS(=O)(=O)Ncc
1420,Sulfonamide_F,"[OX1]=S(=[OX1])(cc)[N!H0][#6]1=,:[#7]-,:[#6](=,:[#6]-,:[#16]1)cc",ccC1=CSC(NS(=O)(=O)cc)=N1
1421,Sulfonamide_G,"[CH3]c5nc([N!H0]S(c2[cH][cH]c([cH][cH]2)O[CH2][CH2][CH2,CH3])(=[OX1])(=[OX1]))[cH][cH][cH]5",*[CH2][CH2]Oc1[cH][cH]c(S(=O)(=O)Nc2[cH][cH][cH]c([CH3])n2)[cH][cH]1
1422,Sulfonamide_H,c1([cH][cH]c([NH2])[cH][cH]1)S(=[OX1])(=[OX1])[N!H0]c2[cH][cH][cH]nn2,[NH2]c1[cH][cH]c(S(=O)(=O)Nc2[cH][cH][cH]nn2)[cH][cH]1
1423,Sulfonamide_I,"S(=[OX1])(=[OX1])(c1cn([CH2,CH3])cn1)[N!H0]c2cnn([CH2]ccO[CH2,CH3])c2",*Occ[CH2]n1cc(NS(=O)(=O)c2cn(*)cn2)cn1
1424,Sulfonamide_J,"[#7]1(c2c([N!H0]S(=[OX1])(=[OX1])c3sccc3)cccc2)-,:[#6!H0]=,:[#6!H0]-,:[#6!H0]=,:[#6!H0]1",O=S(=O)(Nc1ccccc1N1C=CC=C1)c1cccs1
1425,Imine_ene_A,cc[CH]=[CH][CH]=NN([CX4])[CX4],CN(C)N=[CH][CH]=[CH]cc
1426,Thiazol_SC_A,[#6][SX2]c1n[cH]cs1,CSc1n[cH]cs1
1427,Thiazole_amine_A,[N!H0]c1nc(c2cnc([NH2])s2)cs1,Nc1nc(c2cnc([NH2])s2)cs1
1428,Thiazole_amine_B,"c1(ccc([CH2,CH3])cc1)-c2nc([NH2])sc2[CH3]",*c1ccc(-c2nc([NH2])sc2[CH3])cc1
1429,Thiazole_amine_C,"c1([N!H0][CH2]c2[cH][cH][cH]o2)nc(aaa([$(O[CH2,CH3]),CH2,CH3])aa)[cH]s1",**(:*:*):*:*c1[cH]sc(N[CH2]c2[cH][cH][cH]o2)n1
1430,Thiazole_amine_D,"[#16]1-,:[#6]([N!H0]c2c([CH2,CH3,$(cc)])cccc2)=,:[#7+,#7v4]([CH2,CH3])-,:[#6]([#6])=,:[#6H]1",**1=C(Nc2ccccc2*)S[CH]=C1C
1431,Thiazole_amine_E,[OX1]=C[N!H0]c1c(-cc)nc([CH2]C#[NX1])s1,cc-c1nc([CH2]C#N)sc1NC=O
1432,Thiazole_amine_F,[#6!H0][#7!H0]c1nc(-C2=CN=C3N2C=CS3)cs1,CNc1nc(C2=CN=C3SC=CN23)cs1
1433,Thiazole_amine_G,"[#6]1=,:[#6]-,:[#16]-,:[#6](NNS(=[OX1])=[OX1])=,:[#7]1",O=S(=O)NNC1=NC=CS1
1434,Thiazole_amine_H,"c1ccc(C(=[OX1])[OH1])cc1[N!H0][#6]2=,:[#7]-,:[#6](=,:[#6!H0]-,:[#16]2)c3ccc([C!H0]([C!H0])[C!H0])cc3",CC(C)c1ccc(C2=CSC(Nc3cccc(C(=O)[OH])c3)=N2)cc1
1435,Thiazole_amine_J,"[OX1]=S(=[OX1])(cc)[N!H0][N!H0][#6]1=,:[#7]-,:[#6](=,:[#6]-,:[#16]1)cc",ccC1=CSC(NNS(=O)(=O)cc)=N1
1436,Thiazole_amine_K,"n1c2c(cc5c1-,:[#7]=,:[#6](-,:[#16]5)[#7])-,:[#16]-,:[#6](=,:[#7]2)[#7]",NC1=Nc2nc3c(cc2S1)SC(N)=N3
1437,Thiazole_amine_L,s1ccc(-c2csc([NH2])n2)[cH]1,[NH2]c1nc(-c2ccs[cH]2)cs1
1438,Thiazole_amine_M,"c1([N!H0]cc[CH2,CH3])nc(c2ccncc2)[cH]s1",*ccNc1nc(c2ccncc2)[cH]s1
1439,Thiazole_amine_N,"[CH2,CH3]Oc1[cH][cH]c(O[CH2,CH3])[cH]c1[N!H0]c2scc(-c3ccc(O[CH2,CH3])cc3)n2",*Oc1ccc(-c2csc(Nc3[cH]c(O*)[cH][cH]c3O*)n2)cc1
1440,Furan_acid_A,"c1(oc([CH2,CH3])c([CH2]Occ)[cH]1)[CX3](=[OX1])[OH1]",*c1oc(C(=O)[OH])[cH]c1[CH2]Occ
1441,Furan_A,"c1(oc([CH2,CH3])[cH][cH]1)[C!H0]([OH1])C#C[CX4]",*c1[cH][cH]c(C([OH])C#CC)o1
1442,Colchicine_A,"[#6]1(-,:[#6](=,:[#6]-,:[#6]=,:[#6]-,:[#6]=,:[#6]1)[N!H0])=NC",CN=C1C=CC=CC=C1N
1443,Colchicine_B,"[CH2,CH3]Sc1ccc(cc1)C2=CC(=[OX1])[#6]3=,:[#6]-,:[#8]-,:[#6]=,:[#6]3C([OH1])=C2",*Sc1ccc(C2=CC(=O)C3=COC=C3C([OH])=C2)cc1
1444,Colchicine_het,"c1cccc3-,:[#7]([CH2,CH3])-,:[#6](=NN=[#6]2-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:[#6]=,:[#6]2)-,:[#16]-,:c13",*N1C(=NN=C2C=CC=CC=C2)Sc2ccccc21
1445,Rhod_sat_B,"N1(c2c([CH2,CH3])cccc2)C(=S)N([CH2]aaaaa)[CH2]C1=[OX1]",*c1ccccc1N1C(=O)[CH2]N([CH2]*:*:*:*:*)C1=S
1446,Rhod_sat_C,N1(c2ccccc2)C(=NC=[OX1])S[CH2]C1=[OX1],O=CN=C1S[CH2]C(=O)N1c1ccccc1
1447,Rhod_sat_D,N1(c2ccccc2)C(=[OX1])S[C!H0]([CH2]C(=[OX1])[N!H0]cc)C1=[OX1],ccNC(=O)[CH2]C1SC(=O)N(c2ccccc2)C1=O
1448,Rhod_sat_E,N1(c2ccccc2)C(=[OX1])S[C!H0]([N!H0]c3c4ccccc4ccc3)C1=[OX1],O=C1SC(Nc2cccc3ccccc23)C(=O)N1c1ccccc1
1449,Rhod_sat_F,N1(c2ccccc2)C(=[OX1])S[CH2]C1=S,O=C1S[CH2]C(=S)N1c1ccccc1
1450,Rhod_sat_imine_A,N1(C(=[OX1])c2ccccc2)C(=Nc3ccccc3)S[CH2]C1=[OX1],O=C1[CH2]SC(=Nc2ccccc2)N1C(=O)c1ccccc1
1451,Melamine_A,"o1[cH][cH][cH]c1[CH2][N!H0]c1c2ccccc2nc([N!H0]c4c([H,CH2,CH3,SX2,$(O[C!H0])])cc([H,CH2,CH3,SX2,$(O[C!H0])])c([H,CH2,CH3,SX2,$(O[C!H0])])c4)n1",*c1cc(*)c(Nc2nc(N[CH2]c3[cH][cH][cH]o3)c3ccccc3n2)cc1*
1452,Melamine_B,"n1c(N([CH2,CH3])[CH2,CH3])nc(N([CH2,CH3])[CH2,CH3])nc1N([C!H0])C=[OX1]",*N(*)c1nc(N(*)*)nc(N(C)C=O)n1
1453,Imidazole_B,"[CH2,CH3][CH2]S[CH2][#6]1=,:[#6]-,:[#7!H0]-,:[#6]=,:[#7]1",*[CH2]S[CH2]C1=CNC=N1
1454,Imidazole_C,[C!H0]1(n2[cH]n[cH][cH]2)c3[cH]c(Br)[cH][cH]c3[CH2][CH2]c4[cH][cH][cH][cH]c14,Brc1[cH][cH]c2c([cH]1)C(n1[cH][cH]n[cH]1)c1[cH][cH][cH][cH]c1[CH2][CH2]2
1455,Phthalimide_misc,[cH]1c(C(=[OX1])[OH1])[cH][cH]c2C(=[OX1])N(c3c[cH]c([#8])c[cH]3)C(=[OX1])c12,Oc1c[cH]c(N2C(=O)c3[cH][cH]c(C(=O)[OH])[cH]c3C2=O)c[cH]1
1456,Hzide_naphth,[cH]1[cH][cH][cH]c9[cH]c([cH][cH]c19)[N!H0][N!H0]C=[OX1],O=CNNc1[cH][cH]c2[cH][cH][cH][cH]c2[cH]1
1457,Naphth_amino_C,"c1ccc4c5c(cccc15)-,:[#6]=,:[#7]-,:[#7!H0]4",C1=NNc2cccc3cccc1c23
1458,Naphth_amino_D,"c1ccc4c5c(cccc15)-,:[#7]=,:[#7]-,:[#7]4",c1cc2c3c(cccc3c1)N=NN2
1459,Naphth_ene_one_A,"c1cc3c4c(c1)cccc4C(=CC3=[OX1])O[CH2,CH3]",*OC1=CC(=O)c2cccc3cccc1c23
1460,Naphth_ene_one_B,[#7]c1ccc2c3c1cccc3C(=[OX1])C=C2C(F)(F)(F),Nc1ccc2c3c(cccc13)C(=O)C=C2C(F)(F)F
1461,Naphth_ene_one_C,c1(ccc4c5c(cccc15)C(C=C4)=[#7])[#7],Nc1ccc2c3c(cccc13)C(=N)C=C2
1462,Coumarin_A,"c1(O[C!H0])[cH][cH]c2c3[cH][cH]c(O[CH2,CH3])[cH]c3-,:[#6](=[OX1])-,:[#8]c2c1",*Oc1[cH][cH]c2c([cH]1)C(=O)Oc1cc(OC)[cH][cH]c12
1463,Coumarin_B,"c1([CH2][C!H0]=[CH2])cccc2-,:[#6!H0]=,:[#6](C(=[OX1])[N!H0]cc)-,:[#6](=[OX1])-,:[#8]c12",ccNC(=O)C1=Cc2cccc([CH2]C=C)c2OC1=O
1464,Coumarin_C,C1(C=Nc4c(O1)ccc(Cl)c4)=[OX1],O=C1C=Nc2cc(Cl)ccc2O1
1465,Coumarin_D,c1c2C(c3ccccc3)=[C!H0]C(=[OX1])Oc2cc(O[CH2]coc)c1,coc[CH2]Oc1ccc2c(c1)OC(=O)C=C2c1ccccc1
1466,Coumarin_E,"c1cc2c(o1)cc(Br)c3[#8]-,:[#6](=[OX1])-,:[#6]=,:[#6!H0]c23",O=C1C=Cc2c(c(Br)cc3occc23)O1
1467,Coumarin_F,"c1ccc2c(c1)[#6]=,:[#6](C(=[OX1])[N!H0]c3c(Br)con3)-,:[#6](=[OX1])-,:[#8]2",O=C(Nc1nocc1Br)C1=Cc2ccccc2OC1=O
1468,Coumarin_G,"c1c([F,Cl,Br,I])cc2c(c1[F,Cl,Br,I])OC(=[N!H0])C(C(=[OX1])[NH2])=[C!H0]2",*c1cc(*)c2c(c1)C=C(C([NH2])=O)C(=N)O2
1469,Coumarin_H,"c1cccc2[#6!H0]=,:[#6](C(=[OX1])[N!H0]c3scc(-cs[c!H0])n3)-,:[#6](=[OX1])-,:[#8]c12",csc-c1csc(NC(=O)C2=Cc3ccccc3OC2=O)n1
1470,Cyanamide_A,[#8]C(=[OX1])[CH2][SX2]C(=NC#[NX1])[N!H0]c1ccccc1,N#CN=C(Nc1ccccc1)S[CH2]C(O)=O
1471,Steroid_A,[OX1]=C1CCC2C3C(=[OX1])CC4CCCC4C3CCC2=C1,O=C1CCC2C3C(CCC2=C1)C1CCCC1CC3=O
1472,Tert_butyl_A,[CH3]C([CH3])([CH3])c1[cH]c(C([CH3])([CH3])[CH3])c(O[C!H0][#7])c[cH]1,[CH3]C([CH3])([CH3])c1[cH]cc(OCN)c(C([CH3])([CH3])[CH3])[cH]1
1473,Tert_butyl_B,[CH3]C([CH3])([CH3])c1c([OH1])c(C([CH3])([CH3])([CH3]))[cH]c([CH2]c2[cH][cH]c([OH1])cc2)[cH]1,[CH3]C([CH3])([CH3])c1[cH]c([CH2]c2ccc([OH])[cH][cH]2)[cH]c(C([CH3])([CH3])[CH3])c1[OH]
1474,Hydroquin_A,c1([OH1])ccc([OH1])c(c1)C(=!@C[#7])C=[OX1],NC=C(C=O)c1cc([OH])ccc1[OH]
1475,Tetrazole_A,"[CH2,CH3][#6]1=,:[#7]-,:[#7]=,:[#7]-,:[#7]1c2[cH][cH]c(O[CH3])[cH][cH]2",*C1=NN=NN1c1[cH][cH]c(O[CH3])[cH][cH]1
1476,Misc_aminal_acid,"c1ccc4c(c1)COC(N4C(=[OX1])[CH2,CH3])(C(=[OX1])[OH1])[CH2,CH3]",*C(=O)N1c2ccccc2COC1(*)C(=O)[OH]
1477,Misc_aminoacid_A,[CX4]c1[cH][cH]c(C(=[OX1])[N!H0][C!H0]([CH2][CH2]S[CH3])C(=[OX1])[OH1])[cH][cH]1,Cc1[cH][cH]c(C(=O)NC([CH2][CH2]S[CH3])C(=O)[OH])[cH][cH]1
1478,Misc_anilide_A,"c1([N!H0]C(=[OX1])[CH2][CH2]-cc)[cH][cH]c([CH2,CH3])c([N!H0]C(=[OX1])[CH2][CH2]-cc)[cH]1",*c1[cH][cH]c(NC(=O)[CH2][CH2]cc)[cH]c1NC(=O)[CH2][CH2]cc
1479,Misc_anilide_B,"c1([N!H0]C(=[OX1])[N!H0][CH2][CH2][CH2,CH3])c([CH2,CH3])[cH]c(Br)[cH]c1[CH2,CH3]",*[CH2][CH2]NC(=O)Nc1c(*)[cH]c(Br)[cH]c1*
1480,Misc_anisole_A,"c1(c([cH]c5c([cH]1)c([cH]c([cH]5)c3[cH][cH]c(c([cH]3)O[CH2,CH3])O[CH2,CH3])[N!H0][CH3])O[CH2,CH3])O[CH2,CH3]",*Oc1[cH][cH]c(c2[cH]c(N[CH3])c3[cH]c(O*)c(O*)[cH]c3[cH]2)[cH]c1O*
1481,Misc_anisole_B,"c1([cH]c(O[CH2,CH3])c(O[CH2,CH3])[cH][cH]1)C(=[OX1])[CH2]N([CH2,CH3])c2ccc([CH2,CH3])cc2",*Oc1[cH][cH]c(C(=O)[CH2]N(*)c2ccc(*)cc2)[cH]c1O*
1482,Misc_anisole_C,[N!Ho](c1[cH][cH]c(O[CH3])c(O[C!H0])[cH]1)C(=[OX1])[N!H0][CH2][CH2][CH2]N([CH3])cc,COc1[cH]c(NC(=O)N[CH2][CH2][CH2]N([CH3])cc)[cH][cH]c1O[CH3]
1483,Misc_cyclopropane,C1([CH2][CH2]1)(C(=[OX1])[N!H0]c2ccc(O[CH2][#8])cc2)S(=[OX1])(=[OX1])-cc,ccS(=O)(=O)C1(C(=O)Nc2ccc(O[CH2]O)cc2)[CH2][CH2]1
1484,Misc_furan_A,"c3c([CH2,CH3])c([CH2,CH3])oc3[CH2]N[CH2][C!H0](O[CH2,CH3])[CH2]Oc1ccc2c(O[CH2]O2)c1",*OC([CH2]N[CH2]c1cc(*)c(*)o1)[CH2]Oc1ccc2c(c1)O[CH2]O2
1485,Misc_naphthimidazole,"c1c2c(cc5c1cccc5)-,:[#7!H0]-,:[#6](=,:[#7]2)COC(=[OX1])c8cc(cc(c8)[NH2])[NH2]",[NH2]c1cc([NH2])cc(C(=O)OCC2=Nc3cc4ccccc4cc3N2)c1
1486,Misc_phthal_thio_N,"c1(c2ccccc2)nc(N([CH2,CH3])[CH2][CH2]NC(=[OX1])c3c(C(=[OX1])[OH1])cccc3)sn1",*N([CH2][CH2]NC(=O)c1ccccc1C(=O)[OH])c1nc(c2ccccc2)ns1
1487,Misc_pyridine_OC,"[OX1]=C(c1[cH]c(O[CH3])nc(O[CH3])[cH]1)[N!H0][C!H0]([CH2,CH3])[CH2,CH3]",*C(*)NC(=O)c1[cH]c(O[CH3])nc(O[CH3])[cH]1
1488,Misc_pyrrole_benz,"[#7]1(-c2[cH][cH][cH][cH]c2C(=[OX1])[N!H0][C!H0]([CH2,CH3])[CH2]O-cc)-,:[#6!H0]=,:[#6!H0]-,:[#6!H0]=,:[#6!H0]1",*C([CH2]Occ)NC(=O)c1[cH][cH][cH][cH]c1N1C=CC=C1
1489,Misc_pyrrole_thiaz,"c1([C!H0]([CH2,CH3])[CH2][CH2]N[CH2]c2[n!H0]ccc2)nc(-c3ccccc3)[c!H0]s1",*C([CH2][CH2]N[CH2]c1cccn1)c1nc(-c2ccccc2)cs1
1490,Misc_stilbene,C1(cc)=C(cc)[CH2][C!H0](C(=[OX1])[#6])[C!H0](C(=[OX1])[OH1])[CH2]1,CC(=O)C1[CH2]C(cc)=C(cc)[CH2]C1C(=O)[OH]
1491,Misc_trityl_A,C(cc)(cc)(cc)SccC(=[OX1])[OH1],ccC(cc)(cc)SccC(=O)[OH]
1492,Misc_urea_A,"c1(C([CX4])([CX4])[N!H0]C(=[OX1])N([CH2][CH2,CH3])[CH2][CH2][CH2][CH2]-cc)[cH][cH][cH]c(C(=[CH2])[CH2,CH3])[cH]1",*[CH2]N([CH2][CH2][CH2][CH2]cc)C(=O)NC(C)(C)c1[cH][cH][cH]c(C(*)=C)[cH]1
1493,Imidazole_amino_A,n1c(c2ccccc2)c(c3ccccc3)n(N=!@[#6])c1[NH2],C=Nn1c([NH2])nc(c2ccccc2)c1c1ccccc1
1494,Phenol_sulfite_A,C(c1ccc([OH1])cc1)(c2ccc([OH1])cc2)OS(=[OX1])=[OX1],O=S(=O)OC(c1ccc([OH])cc1)c1ccc([OH])cc1
1495,Pyrazole_amino_A,"[#6]1=,:[#6]([NH2])-,:[#7]-,:[#7]=,:[#6]1-[#6]2=,:[#6]([CH2,CH3])-,:[#8]-,:[#6!H0]=,:[#6!H0]2",*C1=C(C2=NNC([NH2])=C2)C=CO1
1496,Pyrazole_amino_B,"[#16]1-,:[#6]=,:[#6]-,:[#7]=,:[#6]1-[#6]6-,:[#6!H0]=,:[#7]-,:[#7!H0]-,:[#6]([NH2])=,:6",[NH2]C1=C(C2=NC=CS2)C=NN1
1497,Indole_3yl_alk_B,"c12[cH][cH][cH][cH]c1-,:[#6]([CH2,CH3])=,:[#6](-cc)-,:[#7]2-!@cc",*C1=C(cc)N(cc)c2[cH][cH][cH][cH]c21
1498,Mannich_B,"c1c[cH]c2O[CH2]N(ccO[CH2,CH3])[CH2]c2[cH]1",*OccN1[CH2]Oc2[cH]cc[cH]c2[CH2]1
1499,Mannich_catechol_A,"[cH]1c([#8])c([#8])[cH]c2c1O[CH2]N([CH2,CH3])[CH2]2",*N1[CH2]Oc2[cH]c(O)c(O)[cH]c2[CH2]1
1500,Dyes7A,"c1ccccc1N([CH2,CH3])[C!H0]=[C!H0]C=!@[C!H0][C!H0]=CC=&@Nc2ccccc2",*N(C=CC=CC=CC=Nc1ccccc1)c1ccccc1
1501,Misc_imidazole,"[C!H0](c1[cH][cH]c(Cl)[cH][cH]1)(c2[cH][cH]c(Cl)[cH][cH]2)O[CH2][CH2][CH2][#6]3-,:[#7]([CH3])-,:[#6!H0]=,:[#6!H0]-,:[#7]=,:3",[CH3]N1C=CN=C1[CH2][CH2][CH2]OC(c1[cH][cH]c(Cl)[cH][cH]1)c1[cH][cH]c(Cl)[cH][cH]1
1502,Het_thio_N_5C,"cc[N!H0]C(=[OX1])[#6]1-,:[#7]=,:[#7]-,:[#16]-,:[#6]([N!H0]cc)=,:1",ccNC(=O)C1=C(Ncc)SN=N1
1503,Valproic acid derivatives,[OH1][CX3](=[OX1])[CX4H1]([CX4H2]-C~[#6])([CX4H2]-C~[#6]),C~C[CH2][CH]([CH2]C~C)C(=O)[OH]
1504,Retinoic acid derivatives_1,"[$([OH1][CX3](=[OX1])c1[cH][cH]c(-c2c[cH]c3[cH]c([H,CX4])c([H,CX4])[cH]c3[cH]2)[cH][cH]1),$([OH1][CX3](=[OX1])c1[cH]c2[cH]cc(-c3[cH]c([H,CX4])c([H,CX4])[cH][cH]3)[cH]c2[cH][cH]1)]",*
1505,Thiazole_amine_I,"[CH2,CH3][N!H0]C=N[N!H0][#6]1=,:[#7]-,:[#6](-cc)=,:[#6!H0]-,:[#16]1",*NC=NNC1=NC(cc)=CS1
1506,Indol_3yl_alk,"[H,CH2,CH3][#7]1-,:[#6]([CH2,CH3,$([a!c](:[#6]-,:[#7])),$([C!H0][#7]),$([C!H0]([CH2,CH3])[N!H0][CH2,CH3]),$([C!H0]([CH2,CH3])[CH2][N!H0][CH2,CH3])])=,:[#6]([CX4!H0])-,:c2[cH]cccc12",*C1=C(C)c2[cH]cccc2N1*
1507,Tetrazole_hzide,"a1aaa(aa1)[C!H0]=[C!H0]C(=[OX1])[N!H0][N!H0][#6]2=,:[#7]-,:[#7]=,:[#7]-,:[#7]2[#6]",CN1N=NN=C1NNC(=O)C=C*1:*:*:*:*:*:1
1508,Three-membered heterocycles (LS),[!#6!#1]1~*~*~1,*1~*~*~1
1509,Three-membered heterocycles with one heteroatom (LS),[!#6!#1]1~[#6]~[#6]~1,*1~C~C~1
1510,Saturated three-membered heterocycles with one heteroatom (LS),[!#6!#1]1-[#6]-[#6]-1,*1CC1
1511,Unsaturated three-membered heterocycles with one heteroatom (LS),"[$([!#1!#6]1~[#6]=[#6]~1),$([!#1!#6]1=[#6]~[#6]~1)]",*
1512,Three-membered heterocycles with two heteroatoms (LS),[!#6!#1]1~[!#6!#1]~[#6]~1,*1~*~C~1
1513,Saturated three-membered heterocycles with two heteroatoms (LS),[!#6!#1]1-[!#6!#1]-[#6]-1,*1*C1
1514,Unsaturated three-membered heterocycles with two heteroatoms (LS),"[$([!#1!#6]1=[!#1!#6]~[#6]~1),$([!#1!#6]1~[!#6!#1]=[#6]~1)]",*
1515,Three-membered heterocycles with three heteroatoms (LS),[!#6!#1]1~[!#6!#1]~[!#6!#1]~1,*1~*~*~1
1516,Saturated three-membered heterocycles with three heteroatoms (LS),[!#6!#1]1-[!#6!#1]-[!#6!#1]-1,*1**1
1517,Unsaturated three-membered heterocycles with three heteroatoms (LS),[!#1!#6]1~[!#1!#6]=[!#1!#6]~1,*1~*=*~1
1518,Three-membered heterocycles (HS),[!#6!#1;R1]1~[*R1]~[*R1]~1,*1~*~*~1
1519,Three-membered heterocycles with one heteroatom (HS),[!#6!#1;R1]1~[#6&R1]~[#6&R1]~1,*1~C~C~1
1520,Saturated three-membered heterocycles with one heteroatom (HS),[!#6!#1;R1]1-[#6&R1]-[#6&R1]-1,*1CC1
1521,Aziridines (HS),[#7R1]1-[#6R1]-[#6R1]-1,C1CN1
1522,Oxiranes (HS),[#8R1]1-[#6R1]-[#6R1]-1,C1CO1
1523,Thiiranes (HS),[#16X2R1]1-[#6R1]-[#6R1]-1,C1CS1
1524,Unsaturated three-membered heterocycles with one heteroatom (HS),"[$([!#1!#6;R1]1~[#6R1]=[#6R1]~1),$([!#1!#6;R1]1=[#6R1]~[#6R1]~1)]",*
1525,Azirines (HS),"[$([#7R1]1-[#6R1]=[#6R1]-1),$([#7R1]1=[#6R1]-[#6R1]-1)]",*
1526,1H-Azirines (HS),[#7R1]1-[#6R1]=[#6R1]-1,C1=CN1
1527,2H-Azirines (HS),[#7R1]1=[#6R1]-[#6R1]-1,C1=NC1
1528,Oxirenes (HS),[#8R1]1-[#6R1]=[#6R1]-1,C1=CO1
1529,Thiirenes (HS),[#16X2R1]1-[#6R1]=[#6R1]-1,C1=CS1
1530,Three-membered heterocycles with two heteroatoms (HS),[!#6!#1;R1]1~[!#6!#1;R1]~[#6R1]~1,*1~*~C~1
1531,Saturated three-membered heterocycles with two heteroatoms (HS),[!#6!#1;R1]1-[!#6!#1;R1]-[#6R1]-1,*1*C1
1532,Diaziridines (HS),[#7R1]1-[#7R1]-[#6R1]-1,C1NN1
1533,Dioxiranes (HS),[#8R1]1-[#8R1]-[#6R1]-1,C1OO1
1534,Oxaziridines (HS),[#8R1]1-[#7R1]-[#6R1]-1,C1NO1
1535,Thiaziridines (HS),[#16X2R1]1-[#7R1]-[#6R1]-1,C1NS1
1536,Unsaturated three-membered heterocycles with two heteroatoms (HS),"[$([!#1!#6;R1]1=[!#1!#6;R1]~[#6R1]~1),$([!#1!#6;R1]1~[!#6!#1;R1]=[#6R1]~1)]",*
1537,1H-Diazirenes (HS),[#7R1]1-[#7R1]=[#6R1]-1,C1=NN1
1538,3H-Diazirenes (HS),[#7R1]1=[#7R1]-[#6R1]-1,C1N=N1
1539,Oxazirenes  (HS),[#7R1]1=[#6R1]-[#8R1]-1,C1=NO1
1540,Thiazerenes  (HS),[#7R1]1=[#6R1]-[#16X2R1]-1,C1=NS1
1541,Three-membered heterocycles with three heteroatoms (HS),[!#6!#1;R1]1~[!#6!#1;R1]~[!#6!#1;R1]~1,*1~*~*~1
1542,Saturated three-membered heterocycles with three heteroatoms (HS),[!#6!#1;R1]1-[!#6!#1;R1]-[!#6!#1;R1]-1,*1**1
1543,Triaziridines (HS),[#7R1]1-[#7R1]-[#7R1]-1,N1NN1
1544,Trioxiranes (HS),[#8R1]1-[#8R1]-[#8R1]-1,O1OO1
1545,Trithiiranes (HS),[#16X2R1]1-[#16X2R1]-[#16X2R1]1,S1SS1
1546,Oxadiaziridines (HS),[#8R1]1-[#7R1]-[#7R1]1,N1NO1
1547,Dioxaziridines (HS),[#8R1]1-[#8R1]-[#7R1]1,N1OO1
1548,Thiodiaziridines (HS),[#16X2R1]1-[#7R1]-[#7R1]1,N1NS1
1549,Dithiaziridines (HS),[#16X2R1]1-[#16X2R1]-[#7R1]1,N1SS1
1550,Unsaturated three-membered heterocycles with three heteroatoms (HS),[!#1!#6;R1]1-[!#6!#1;R1]=[!#6!#1;R1]1,*1*=*1
1551,1H-Triazirene  (HS),[#7R1]1-[#7R1]=[#7R1]1,N1N=N1
1552,Oxadiazirenes  (HS),[#7R1]1=[#7R1]-[#8R1]1,N1=NO1
1553,Thiodiazirenes  (HS),[#7R1]1=[#7R1]-[#16X2R1]1,N1=NS1
1554,Four-membered heterocycles with two heteroatoms (LS),"[$([!#6!#1]1~[!#6!#1]~[#6]~[#6]~1),$([!#6!#1]1~[#6]~[!#6!#1]~[#6]~1)]",*
1555,Saturated four-membered heterocycles with two heteroatoms (LS),"[$([!#6!#1]1-[!#6!#1]-[#6]-[#6]-1),$([!#6!#1]1-[#6]-[!#6!#1]-[#6]-1)]",*
1556,Unsaturated four-membered heterocycles with two heteroatoms (LS),"[$([!#6!#1]1=[!#6!#1]~[#6]~[#6]~1),$([!#6!#1]1~[!#6!#1]=[#6]~[#6]~1),$([!#6!#1]1~[!#6!#1]~[#6]=[#6]~1),$([!#6!#1]1=[#6]~[!#6!#1]~[#6]~1)]",*
1557,Four-membered heterocycles with three heteroatoms (LS),[!#6!#1]1~[!#6!#1]~[!#6!#1]~[#6]~1,*1~*~C~*~1
1558,Saturated four-membered heterocycles with three heteroatoms (LS),[!#6!#1]1-[!#6!#1]-[!#6!#1]-[#6]-1,*1*C*1
1559,Unsaturated four-membered heterocycles with three heteroatoms (LS),"[$([!#6!#1]1=[!#6!#1]~[!#6!#1]~[#6]~1),$([!#6!#1]1~[!#6!#1]~[!#6!#1]=[#6]~1)]",*
1560,Four-membered heterocycles with four heteroatoms (LS),[!#6!#1]1~[!#6!#1]~[!#6!#1]~[!#6!#1]~1,*1~*~*~*~1
1561,Saturated four-membered heterocycles with four heteroatoms (LS),[!#6!#1]1-[!#6!#1]-[!#6!#1]-[!#6!#1]-1,*1***1
1562,Unsaturated four-membered heterocycles with four heteroatoms (LS),[!#6!#1]1=[!#6!#1]~[!#6!#1]~[!#6!#1]~1,*1~*~*=*~1
1563,Four-membered heterocycles (HS),[!#6!#1;R1]1~[*R1]~[*R1]~[*R1]~1,*1~*~*~*~1
1564,Four-membered heterocycles with one heteroatom (HS),[!#6!#1;R1]1~[#6R1]~[#6R1]~[#6R1]~1,*1~C~C~C~1
1565,Saturated four-membered heterocycles with one heteroatom (HS),[!#6!#1;R1]1-[#6R1]-[#6R1]-[#6R1]-1,*1CCC1
1566,Azetidines (HS),[#7R1]1-[#6R1]-[#6R1]-[#6R1]-1,C1CNC1
1567,Oxetanes (HS),[#8R1]1-[#6R1]-[#6R1]-[#6R1]-1,C1COC1
1568,Thietanes (HS),[#16X2R1]1-[#6R1]-[#6R1]-[#6R1]-1,C1CSC1
1569,Unsaturated four-membered heterocycles with one heteroatom (HS),"[$([!#6!#1;R1]1=[#6R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[#6R1]=[#6R1]~[#6R1]~1)]",*
1570,Azetines (HS),"[$([#7R1]1=[#6R1]-[#6R1]-[#6R1]-1),$([#7R1]1-[#6R1]=[#6R1]-[#6R1]-1)]",*
1571,1-Azetines (HS),[#7R1]1=[#6R1]-[#6R1]-[#6R1]-1,C1=NCC1
1572,2-Azetines (HS),[#7R1]1-[#6R1]=[#6R1]-[#6R1]-1,C1=CNC1
1573,Azetes (HS),[#7R1]1=[#6R1][#6R1]=[#6R1]1,C1=CN=C1
1574,Oxetenes (HS),[#8R1]1[#6R1]=[#6R1][#6R1]1,C1C=CO1
1575,Thietenes (HS),[#16X2R1]1[#6R1]=[#6R1][#6R1]1,C1C=CS1
1576,Four-membered heterocycles with two heteroatoms (HS),"[$([!#6!#1;R1]1~[!#6!#1;R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[#6R1]~[!#6!#1;R1]~[#6R1]~1)]",*
1577,Saturated four-membered heterocycles with two heteroatoms (HS),"[$([!#6!#1;R1]1-[!#6!#1;R1]-[#6R1]-[#6R1]-1),$([!#6!#1;R1]1-[#6R1]-[!#6!#1;R1]-[#6R1]-1)]",*
1578,Diazetidines (HS),"[$([NR1]1[CR1][CR1][NR1]1),$([NR1]1[CR1][NR1][CR1]1)]",*
1579,"1,2-Diazetidines (HS)",[NR1]1[CR1][CR1][NR1]1,C1CNN1
1580,"1,3-Diazetidines (HS)",[NR1]1[CR1][NR1][CR1]1,C1NCN1
1581,Dioxetanes (HS),"[$([OR1]1[OR1][CR1][CR1]1),$([OR1]1[CR1][OR1][CR1]1)]",*
1582,"1,2-Dioxetanes (HS)",[OR1]1[OR1][CR1][CR1]1,C1COO1
1583,"1,3-Dioxetanes (HS)",[OR1]1[CR1][OR1][CR1]1,C1OCO1
1584,Dithietanes (HS),"[$([SX2R1]1[SX2R1][CR1][CR1]1),$([SX2R1]1[CR1][SX2R1][CR1]1)]",*
1585,"1,2-Dithietanes (HS)",[SX2R1]1[SX2R1][CR1][CR1]1,C1CSS1
1586,"1,3-Dithietanes (HS)",[SX2R1]1[CR1][SX2R1][CR1]1,C1SCS1
1587,Unsaturated four-membered heterocycles with two heteroatoms (HS),"[$([!#6!#1;R1]1=[!#6!#1;R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[!#6!#1;R1]=[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[!#6!#1;R1]~[#6R1]=[#6R1]~1),$([!#6!#1;R1]1=[#6R1]~[!#6!#1;R1]~[#6R1]~1)]",*
1588,Diazetines (HS),"[$([#7]1=,:[#7]-,:[#6]-,=,:[#6]-,:1),$([#7]1-,:[#7]=,:[#6]-,:[#6]-,=,:1),$([#7]1-,:[#7]-,:[#6]=,:[#6]-,=,:1),$([#7]1=,:[#6]-,:[#7]-,=,:[#6]-,:1)]",*
1589,Dioxetenes (HS),"[#8R1]1-,:[#8R1]-,:[#6R1]=,:[#6R1]-,:1",C1=COO1
1590,Dithietenes (HS),"[#16R1]1-,:[#16R1]-,:[#6R1]=,:[#6R1]-,:1",C1=CSS1
1591,Four-membered heterocycles with one heteroatom (LS),[!#6!#1]1~[#6]~[#6]~[#6]~1,*1~C~C~C~1
1592,Saturated four-membered heterocycles with one heteroatom (LS),[!#6!#1]1-[#6]-[#6]-[#6]-1,*1CCC1
1593,Unsaturated four-membered heterocycles with one heteroatom (LS),"[$([!#6!#1]1=[#6]~[#6]~[#6]~1),$([!#6!#1]1~[#6]=[#6]~[#6]~1)]",*
1594,Diazirenes (HS),"[$([#7R1]1-[#7R1]=[#6R1]-1),$([#7R1]1=[#7R1]-[#6R1]-1)]",*
1595,Four-membered heterocycles (LS),[!#6!#1]1~*~*~*~1,*1~*~*~*~1
1596,Five-membered heterocycles (LS),[!#6!#1]1~*~*~*~*~1,*1~*~*~*~*~1
1597,Five-membered heterocycles with one heteroatom (LS),[!#6!#1]1~[#6]~[#6]~[#6]~[#6]~1,*1~C~C~C~C~1
1598,Saturated five-membered heterocycles with one heteroatom (LS),[!#6!#1]1CCCC1,*1CCCC1
1599,Unsaturated five-membered heterocycles with one heteroatom (LS),"[$([!#6!#1]1=CCCC1),$([!#6!#1]1C=CCC1),$([!#6!#1]1CC=CC1),$([!#6!#1]1=CC=CC1);!$(n1cccc1)]",*
1600,Aromatic five-membered heterocycles with one heteroatom (LS),[a!#6]1cccc1,*1cccc1
1601,Five-membered heterocycles with two heteroatoms (LS),"[$([!#6!#1]1~[!#6!#1]~[#6]~[#6]~[#6]~1),$([!#6!#1]1~[#6]~[!#6!#1]~[#6]~[#6]~1)]",*
1602,Saturated five-membered heterocycles with two heteroatoms (LS),"[$([!#6!#1]1[!#6!#1]CCC1),$([!#6!#1]1C[!#6!#1]CC1)]",*
1603,Unsaturated five-membered heterocycles with two heteroatoms (LS),"[$([!#6!#1]1=[!#6!#1]C-,=CC1),$([!#6!#1]1[!#6!#1]=CCC1),$([!#6!#1]1[!#6!#1]C=CC1),$([!#6!#1]1=C[!#6!#1]-,=CC1),$([!#6!#1]1C[!#6!#1]CC=1),$([!#6!#1]1C[!#6!#1]C=C1)]",*
1604,Aromatic five-membered heterocycles with two heteroatoms (LS),"[$([a!#6]1[a!#6]ccc1),$([a!#6]1c[a!#6]cc1)]",*
1605,Five-membered heterocycles with three heteroatoms (LS),"[$([!#6!#1]1~[!#6!#1]~[!#6!#1]~[#6]~[#6]~1),$([!#6!#1]1~[!#6!#1]~[#6]~[!#6!#1]~[#6]~1)]",*
1606,Saturated five-membered heterocycles with three heteroatoms (LS),"[$([!#6!#1]1[!#6!#1][!#6!#1]CC1),$([!#6!#1]1[!#6!#1]C[!#6!#1]C1)]",*
1607,Aromatic five-membered heterocycles with three heteroatoms (LS),"[$([a!#6]1[a!#6][a!#6]cc1),$([a!#6]1[a!#6]c[a!#6]c1)]",*
1608,Five-membered heterocycles with four heteroatoms (LS),[!#6!#1]1~[!#6!#1]~[!#6!#1]~[!#6!#1]~[#6]~1,*1~*~*~C~*~1
1609,Saturated five-membered heterocycles with four heteroatoms (LS),[!#6!#1]1-[!#6!#1]-[!#6!#1]-[!#6!#1]C1,*1**C*1
1610,Unsaturated five-membered heterocycles with four heteroatoms (LS),"[$([!#6!#1]1=[!#6!#1][!#6!#1]-,=[!#6!#1][#6]1),$([!#6!#1]1[!#6!#1]=[!#6!#1][!#6!#1][#6]1),$([!#6!#1]1[!#6!#1][!#6!#1][!#6!#1][#6]=1)]",*
1611,Aromatic five-membered heterocycles with four heteroatoms (LS),[a!#6]1[a!#6][a!#6][a!#6]c1,*1:*:*c*:1
1612,Five-membered heterocycles with five heteroatoms (LS),[!#6!#1]1~[!#6!#1]~[!#6!#1]~[!#6!#1]~[!#6!#1]~1,*1~*~*~*~*~1
1613,Saturated five-membered heterocycles with five heteroatoms (LS),[!#6!#1]1-[!#6!#1]-[!#6!#1]-[!#6!#1]-[!#6!#1]-1,*1****1
1614,Unsaturated five-membered heterocycles with five heteroatoms (LS),[!#6!#1]1=[!#6!#1]-[!#6!#1]-[!#6!#1]-[!#6!#1]-1,*1**=**1
1615,Aromatic five-membered heterocycles with five heteroatoms (LS),[a!#6]1[a!#6][a!#6][a!#6][a!#6]1,*1:*:*:*:*:1
1616,Five-membered heterocycles (HS),[!#6!#1;R1]1~[*R1]~[*R1]~[*R1]~[*R1]~1,*1~*~*~*~*~1
1617,Five-membered heterocycles with one heteroatom (HS),[!#6!#1;R1]1~[#6R1]~[#6R1]~[#6R1]~[#6R1]~1,*1~C~C~C~C~1
1618,Saturated five-membered heterocycles with one heteroatom (HS),[!#6!#1;R1]1[CR1][CR1][CR1][CR1]1,*1CCCC1
1619,Pyrrolidines (HS),[NR1]1[CR1][CR1][CR1][CR1]1,C1CCNC1
1620,Tetrahydrofurans (HS),[OR1]1[CR1][CR1][CR1][CR1]1,C1CCOC1
1621,Tetrahydrothiophenes (HS),[SR1]1[CR1][CR1][CR1][CR1]1,C1CCSC1
1622,Unsaturated five-membered heterocycles with one heteroatom (HS),"[$([!#6!#1;R1]1=[CR1][CR1][CR1][CR1]1),$([!#6!#1;R1]1[CR1]=[CR1][CR1][CR1]1),$([!#6!#1;R1]1[CR1][CR1]=[CR1][CR1]1),$([!#6!#1;R1]1=[CR1][CR1]=[CR1][CR1]1);!$(n1cccc1)]",*
1623,Pyrrolines (HS),"[$([NR1]1=[CR1][CR1][CR1][CR1]1),$([NR1]1[CR1]=[CR1][CR1][CR1]1),$([NR1]1[CR1][CR1]=[CR1][CR1]1)]",*
1624,1-Pyrrolines (HS),[NR1]1=[CR1][CR1][CR1][CR1]1,C1CC=NC1
1625,2-Pyrrolines (HS),[NR1]1[CR1]=[CR1][CR1][CR1]1,C1CNC=C1
1626,3-Pyrrolines (HS),[NR1]1[CR1][CR1]=[CR1][CR1]1,C1C=CCN1
1627,Dihydrofurans (HS),"[$([OR1]1[CR1]=[CR1][CR1][CR1]1),$([OR1]1[CR1][CR1]=[CR1][CR1]1)]",*
1628,"2,3-Dihydrofurans (HS)",[OR1]1[CR1]=[CR1][CR1][CR1]1,C1COC=C1
1629,"2,5-Dihydrofurans (HS)",[OR1]1[CR1][CR1]=[CR1][CR1]1,C1C=CCO1
1630,Dihydrothiophenes (HS),"[$([SR1]1[CR1]=[CR1][CR1][CR1]1),$([SR1]1[CR1][CR1]=[CR1][CR1]1)]",*
1631,"2,3-Dihydrothiophenes (HS)",[SR1]1[CR1]=[CR1][CR1][CR1]1,C1CSC=C1
1632,"2,5-Dihydrothiophenes (HS)",[SR1]1[CR1][CR1]=[CR1][CR1]1,C1C=CCS1
1633,Aromatic five-membered heterocycles with one heteroatom (HS),[a!#6;R1]1[cR1][cR1][cR1][cR1]1,*1cccc1
1634,Pyrroles (HS),[nR1]1[cR1][cR1][cR1][cR1]1,c1ccnc1
1635,Furans (HS),[oR1]1[cR1][cR1][cR1][cR1]1,c1ccoc1
1636,Thiophenes (HS),[sR1]1[cR1][cR1][cR1][cR1]1,c1ccsc1
1637,Indoles,[cR1]1[cR1][cR1][cR1][cR2]2[nR1][cR1][cR1][cR2]12,c1ccc2nccc2c1
1638,Benzofurans,[cR1]1[cR1][cR1][cR1][cR2]2[oR1][cR1][cR1][cR2]12,c1ccc2occc2c1
1639,Benzothiophenes,[cR1]1[cR1][cR1][cR1][cR2]2[sR1][cR1][cR1][cR2]12,c1ccc2sccc2c1
1640,Five-membered heterocycles with two heteroatoms (HS),"[$([!#6!#1;R1]1~[!#6!#1;R1]~[#6R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[#6R1]~[!#6!#1;R1]~[#6R1]~[#6R1]~1)]",*
1641,Saturated five-membered heterocycles with two heteroatoms (HS),"[$([!#6!#1;R1]1[!#6!#1;R1][CR1][CR1][CR1]1),$([!#6!#1;R1]1[CR1][!#6!#1;R1][CR1][CR1]1)]",*
1642,Diazolidines (HS),"[$([NR1]1[NR1][CR1][CR1][CR1]1),$([NR1]1[CR1][NR1][CR1][CR1]1)]",*
1643,Pyrazolidines (HS),[NR1]1[NR1][CR1][CR1][CR1]1,C1CNNC1
1644,Imidazolidines (HS),[NR1]1[CR1][NR1][CR1][CR1]1,C1CNCN1
1645,Dioxolanes (HS),"[$([OR1]1[OR1][CR1][CR1][CR1]1),$([OR1]1[CR1][OR1][CR1][CR1]1)]",*
1646,"1,2-Dioxolanes (HS)",[OR1]1[OR1][CR1][CR1][CR1]1,C1COOC1
1647,"1,3-Dioxolanes (HS)",[OR1]1[CR1][OR1][CR1][CR1]1,C1COCO1
1648,Dithiolanes (HS),"[$([SR1]1[SR1][CR1][CR1][CR1]1),$([SR1]1[CR1][SR1][CR1][CR1]1)]",*
1649,"1,2-Dithiolanes (HS)",[SR1]1[SR1][CR1][CR1][CR1]1,C1CSSC1
1650,"1,3-Dithiolanes (HS)",[SR1]1[CR1][SR1][CR1][CR1]1,C1CSCS1
1651,Pyrazolines (HS),"[$([NR1]1=[NR1][CR1][CR1][CR1]1),$([NR1]1[NR1]=[CR1][CR1][CR1]1),$([NR1]1[NR1][CR1]=[CR1][CR1]1)]",*
1652,1-Pyrazolines (HS),[NR1]1=[NR1][CR1][CR1][CR1]1,C1CN=NC1
1653,2-Pyrazolines (HS),[NR1]1[NR1]=[CR1][CR1][CR1]1,C1CNN=C1
1654,Imidazolines (HS),"[$([NR1]1=[CR1][NR1][CR1][CR1]1),$([NR1]1[CR1][NR1]=[CR1][CR1]1),$([NR1]1[CR1][NR1][CR1]=[CR1]1)]",*
1655,2-Imidazolines (HS),[NR1]1=[CR1][NR1][CR1][CR1]1,C1CN=CN1
1656,3-Imidazolines (HS),[NR1]1[CR1][NR1]=[CR1][CR1]1,C1C=NCN1
1657,4-Imidazolines (HS),[NR1]1[CR1][NR1][CR1]=[CR1]1,C1NC=CN1
1658,Dioxolenes (HS),"[$([OR1]1[OR1][CR1]=[CR1][CR1]1),$([OR1]1[CR1][OR1][CR1]=[CR1]1)]",*
1659,"1,2-Dioxolenes (HS)",[OR1]1[OR1][CR1]=[CR1][CR1]1,C1C=COO1
1660,"1,3-Dioxolenes (HS)",[OR1]1[CR1][OR1][CR1]=[CR1]1,C1OC=CO1
1661,Dithiolenes (HS),"[$([SR1]1[SR1][CR1]=[CR1][CR1]1),$([SR1]1[CR1][SR1][CR1]=[CR1]1)]",*
1662,"1,2-Dithiolenes (HS)",[SR1]1[SR1][CR1]=[CR1][CR1]1,C1C=CSS1
1663,"1,3-Dithiolenes (HS)",[SR1]1[CR1][SR1][CR1]=[CR1]1,C1SC=CS1
1664,Aromatic five-membered heterocycles with two heteroatoms (HS),"[$([a!#6;R1]1[a!#6;R1][cR1][cR1][cR1]1),$([a!#6;R1]1[cR1][a!#6;R1][cR1][cR1]1)]",*
1665,Diazoles (HS),"[$([nR1]1[nR1][cR1][cR1][cR1]1),$([nR1]1[cR1][nR1][cR1][cR1]1)]",*
1666,Pyrazoles (HS),[nR1]1[nR1][cR1][cR1][cR1]1,c1cnnc1
1667,Imidazoles (HS),[nR1]1[cR1][nR1][cR1][cR1]1,c1cncn1
1668,Oxazoles (HS),"[$([oR1]1[nR1][cR1][cR1][cR1]1),$([oR1]1[cR1][nR1][cR1][cR1]1)]",*
1669,"1,2-Oxazoles (HS)",[oR1]1[nR1][cR1][cR1][cR1]1,c1cnoc1
1670,"1,3-Oxazoles (HS)",[oR1]1[cR1][nR1][cR1][cR1]1,c1cocn1
1671,Thiazoles (HS),"[$([sR1]1[nR1][cR1][cR1][cR1]1),$([sR1]1[cR1][nR1][cR1][cR1]1)]",*
1672,"1,2-Thiazoles (HS)",[sR1]1[nR1][cR1][cR1][cR1]1,c1cnsc1
1673,"1,3-Thiazoles (HS)",[sR1]1[cR1][nR1][cR1][cR1]1,c1cscn1
1674,Five-membered heterocycles with three heteroatoms (HS),"[$([!#6!#1;R1]1~[!#6!#1;R1]~[!#6!#1;R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[!#6!#1;R1]~[#6R1]~[!#6!#1;R1]~[#6R1]~1)]",*
1675,Saturated five-membered heterocycles with three heteroatoms (HS),"[$([!#6!#1;R1]1[!#6!#1;R1][!#6!#1;R1][CR1][CR1]1),$([!#6!#1;R1]1[!#6!#1;R1][CR1][!#6!#1;R1][CR1]1)]",*
1676,Triazolidines (HS),"[$([NR1]1[NR1][NR1][CR1][CR1]1),$([NR1]1[NR1][CR1][NR1][CR1]1)]",*
1677,"1,2,3-Triazolidines (HS)",[NR1]1[NR1][NR1][CR1][CR1]1,C1CNNN1
1678,"1,2,4-Triazolidines (HS)",[NR1]1[NR1][CR1][NR1][CR1]1,C1NCNN1
1679,Trioxolanes (HS),"[$([OR1]1[OR1][OR1][CR1][CR1]1),$([OR1]1[OR1][CR1][OR1][CR1]1)]",*
1680,"1,2,3-Trioxolanes (HS)",[OR1]1[OR1][OR1][CR1][CR1]1,C1COOO1
1681,"1,2,4-Trioxolanes (HS)",[OR1]1[OR1][CR1][OR1][CR1]1,C1OCOO1
1682,Trithiolanes (HS),"[$([SR1]1[SR1][SR1][CR1][CR1]1),$([SR1]1[SR1][CR1][SR1][CR1]1)]",*
1683,"1,2,3-Trithiolanes (HS)",[SR1]1[SR1][SR1][CR1][CR1]1,C1CSSS1
1684,"1,2,4-Trithiolanes (HS)",[SR1]1[SR1][CR1][SR1][CR1]1,C1SCSS1
1685,"1,2,3-Triazolines (HS)","[$([NR1]1=[NR1][NR1][CR1][CR1]1),$([NR1]1[NR1][NR1][CR1][CR1]=1),$([NR1]1[NR1][NR1][CR1]=[CR1]1)]",*
1686,"1,2,4-Triazolines (HS)","[$([NR1]1=[NR1][CR1][NR1][CR1]1),$([NR1]1[NR1]=[CR1][NR1][CR1]1),$([NR1]1[NR1][CR1]=[NR1][CR1]1)]",*
1687,"1,2,3-Trioxoles (HS)",[OR1]1[OR1][OR1][CR1]=[CR1]1,C1=COOO1
1688,"1,2,3-Trithioles (HS)",[SR1]1[SR1][SR1][CR1]=[CR1]1,C1=CSSS1
1689,Aromatic five-membered heterocycles with three heteroatoms (HS),"[$([a!#6;R1]1[a!#6;R1][a!#6;R1][cR1][cR1]1),$([a!#6;R1]1[a!#6;R1][cR1][a!#6;R1][cR1]1)]",*
1690,Triazoles (HS),"[$([nR1]1[nR1][nR1][cR1][cR1]1),$([nR1]1[nR1][cR1][nR1][cR1]1)]",*
1691,"1,2,3-Triazoles (HS)",[nR1]1[nR1][nR1][cR1][cR1]1,c1cnnn1
1692,"1,2,4-Triazoles (HS)",[nR1]1[nR1][cR1][nR1][cR1]1,c1ncnn1
1693,Oxadiazoles (HS),"[$([oR1]1[nR1][nR1][cR1][cR1]1),$([oR1]1[nR1][cR1][nR1][cR1]1),$([oR1]1[nR1][cR1][cR1][nR1]1),$([oR1]1[cR1][nR1][nR1][cR1]1)]",*
1694,"1,2,3-Oxadiazoles (HS)",[oR1]1[nR1][nR1][cR1][cR1]1,c1conn1
1695,"1,2,4-Oxadiazoles (HS)",[oR1]1[nR1][cR1][nR1][cR1]1,c1ncon1
1696,"1,2,5-Oxadiazoles (furazanes) (HS)",[oR1]1[nR1][cR1][cR1][nR1]1,c1cnon1
1697,"1,3,4-Oxadiazoles (HS)",[oR1]1[cR1][nR1][nR1][cR1]1,c1nnco1
1698,Five-membered heterocycles with four heteroatoms (HS),[!#6!#1;R1]1~[!#6!#1;R1]~[!#6!#1;R1]~[!#6!#1;R1]~[#6R1]~1,*1~*~*~C~*~1
1699,Saturated five-membered heterocycles with four heteroatoms (HS),[!#6!#1;R1]1-[!#6!#1;R1]-[!#6!#1;R1]-[!#6!#1;R1][CR1]1,*1**C*1
1700,Tetrazolidines (HS),[NR1]1[NR1][NR1][NR1][CR1]1,C1NNNN1
1701,Tetraoxolanes (HS),[OR1]1[OR1][OR1][OR1][CR1]1,C1OOOO1
1702,Tetrathiolanes (HS),[SR1]1[SR1][SR1][SR1][CR1]1,C1SSSS1
1703,Unsaturated five-membered heterocycles with four heteroatoms (HS),"[$([!#6!#1;R1]1=[!#6!#1;R1][!#6!#1;R1]-,=[!#6!#1;R1][#6R1]1),$([!#6!#1;R1]1[!#6!#1;R1]=[!#6!#1;R1][!#6!#1;R1][#6R1]1),$([!#6!#1;R1]1[!#6!#1;R1][!#6!#1;R1][!#6!#1;R1][#6R1]=1)]",*
1704,Aromatic five-membered heterocycles with four heteroatoms (HS),[a!#6;R1]1[a!#6;R1][a!#6;R1][a!#6;R1][cR1]1,*1:*:*c*:1
1705,Tetrazoles (HS),[nR1]1[nR1][nR1][nR1][cR1]1,c1nnnn1
1706,Oxatriazoles (HS),"[$([oR1]1[nR1][nR1][nR1][cR1]1),$([oR1]1[nR1][nR1][cR1][nR1]1)]",*
1707,"1,2,3,4-Oxatriazoles (HS)",[oR1]1[nR1][nR1][nR1][cR1]1,c1nnno1
1708,"1,2,3,5-Oxatriazoles (HS)",[oR1]1[nR1][nR1][cR1][nR1]1,c1nnon1
1709,Thiatriazoles (HS),"[$([sR1]1[nR1][nR1][nR1][cR1]1),$([sR1]1[nR1][nR1][cR1][nR1]1)]",*
1710,"1,2,3,4-Thiatriazoles (HS)",[sR1]1[nR1][nR1][nR1][cR1]1,c1nnns1
1711,"1,2,3,5-Thiatriazoles (HS)",[sR1]1[nR1][nR1][cR1][nR1]1,c1nnsn1
1712,Five-membered heterocycles with five heteroatoms (HS),[!#6!#1;R1]1~[!#6!#1;R1]~[!#6!#1;R1]~[!#6!#1;R1]~[!#6!#1;R1]~1,*1~*~*~*~*~1
1713,Saturated five-membered heterocycles with five heteroatoms (HS),[!#6!#1;R1]1-[!#6!#1;R1]-[!#6!#1;R1]-[!#6!#1;R1]-[!#6!#1;R1]-1,*1****1
1714,Pentazolidines (HS),[NR1]1[NR1][NR1][NR1][NR1]1,N1NNNN1
1715,Pentaoxolanes (HS),[OR1]1[OR1][OR1][OR1][OR1]1,O1OOOO1
1716,Pentathiolanes (HS),[SR1]1[SR1][SR1][SR1][SR1]1,S1SSSS1
1717,Unsaturated five-membered heterocycles with five heteroatoms (HS),[!#6!#1;R1]1=[!#6!#1;R1]-[!#6!#1;R1]-[!#6!#1;R1]-[!#6!#1;R1]-1,*1**=**1
1718,Aromatic five-membered heterocycles with five heteroatoms (HS),[a!#6;R1]1[a!#6;R1][a!#6;R1][a!#6;R1][a!#6;R1]1,*1:*:*:*:*:1
1719,Pentazoles,[nR1]1[nR1][nR1][nR1][nR1]1,n1nnnn1
1720,Six-membered heterocycles (LS),[!#6!#1]1~*~*~*~*~*~1,*1~*~*~*~*~*~1
1721,Six-membered heterocycles with one heteroatom (LS),[!#6!#1]1~[#6]~[#6]~[#6]~[#6]~[#6]~1,*1~C~C~C~C~C~1
1722,Saturated six-membered heterocycles with one heteroatom (LS),[!#6!#1]1CCCCC1,*1CCCCC1
1723,Unsaturated six-membered heterocycles with one heteroatom (LS),"[$([!#1!#6]1=C~C~C~C~C~1),$([!#1!#6]1~C=C~C~C~C~1),$([!#1!#6]1~C~C=C~C~C~1);!$([a!c]1ccccc1)]",*
1724,Aromatic six-membered heterocycles with one heteroatom (LS),[a!c]1ccccc1,*1ccccc1
1725,Six-membered heterocycles with two heteroatoms (LS),"[$([!#6!#1]1~[!#6!#1]~[#6]~[#6]~[#6]~[#6]~1),$([!#6!#1]1~[#6]~[!#6!#1]~[#6]~[#6]~[#6]~1),$([!#6!#1]1~[#6]~[#6]~[!#6!#1]~[#6]~[#6]~1)]",*
1726,Saturated six-membered heterocycles with two heteroatoms (LS),"[$([!#6!#1]1[!#6!#1]CCCC1),$([!#6!#1]1C[!#6!#1]CCC1),$([!#6!#1]1CC[!#6!#1]CC1)]",*
1727,Aromatic six-membered heterocycles with two heteroatoms (LS),"[$([a!c]1[a!c]cccc1),$([a!c]1c[a!c]ccc1),$([a!c]1cc[a!c]cc1)]",*
1728,Six-membered heterocycles with three heteroatoms (LS),"[$([!#6!#1]1~[!#6!#1]~[!#6!#1]~[#6]~[#6]~[#6]~1),$([!#6!#1]1~[!#6!#1]~[#6]~[!#6!#1]~[#6]~[#6]~1),$([!#6!#1]1~[#6]~[!#6!#1]~[#6]~[!#6!#1]~[#6]~1)]",*
1729,Saturated six-membered heterocycles with three heteroatoms (LS),"[$([!#6!#1]1[!#6!#1][!#6!#1]CCC1),$([!#6!#1]1[!#6!#1]C[!#6!#1]CC1),$([!#6!#1]1C[!#6!#1]C[!#6!#1]C1)]",*
1730,Aromatic six-membered heterocycles with three heteroatoms (LS),"[$([a!c]1[a!c][a!c]ccc1),$([a!c]1[a!c]c[a!c]cc1),$([a!c]1c[a!c]c[a!c]c1)]",*
1731,Six-membered heterocycles with four heteroatoms (LS),"[$([!#6!#1]1~[!#6!#1]~[!#6!#1]~[!#6!#1]~[#6]~[#6]~1),$([!#6!#1]1~[!#6!#1]~[!#6!#1]~[#6]~[!#6!#1]~[#6]~1),$([!#6!#1]1~[!#6!#1]~[#6]~[!#6!#1]~[!#6!#1]~[#6]~1)]",*
1732,Saturated six-membered heterocycles with four heteroatoms (LS),"[$([!#6!#1]1[!#6!#1][!#6!#1][!#6!#1]CC1),$([!#6!#1]1[!#6!#1][!#6!#1]C[!#6!#1]C1),$([!#6!#1]1[!#6!#1]C[!#6!#1][!#6!#1]C1)]",*
1733,Aromatic six-membered heterocycles with four heteroatoms (LS),"[$([a!c]1[a!c][a!c][a!c]cc1),$([a!c]1[a!c][a!c]c[a!c]c1),$([a!c]1[a!c]c[a!c][a!c]c1)]",*
1734,Six-membered heterocycles with five heteroatoms (LS),[!#6!#1]1~[!#6!#1]~[!#6!#1]~[!#6!#1]~[!#6!#1]~[#6]~1,*1~*~*~C~*~*~1
1735,Saturated six-membered heterocycles with five heteroatoms (LS),[!#6!#1]1-[!#6!#1]-[!#6!#1]-[!#6!#1]-[!#6!#1]-C-1,*1**C**1
1736,Aromatic six-membered heterocycles with five heteroatoms (LS),[a!c]1[a!c][a!c][a!c][a!c]c1,*1:*:*c*:*:1
1737,Saturated six-membered heterocycles with six heteroatoms (LS),[!#6!#1]1-[!#6!#1]-[!#6!#1]-[!#6!#1]-[!#6!#1]-[!#6!#1]-1,*1*****1
1738,Unsaturated six-membered heterocycles with six heteroatoms (LS),[$([!#6!#1]1=[!#6!#1]~[!#6!#1]~[!#6!#1]~[!#6!#1]~[!#6!#1]~1);!$([a!c]1[a!c][a!c][a!c][a!c][a!c]1)],*
1739,Aromatic six-membered heterocycles with six heteroatoms (LS),[a!c]1[a!c][a!c][a!c][a!c][a!c]1,*1:*:*:*:*:*:1
1740,Six-membered heterocycles (HS),[!#6!#1;R1]1~[*R1]~[*R1]~[*R1]~[*R1]~[*R1]~1,*1~*~*~*~*~*~1
1741,Six-membered heterocycles with one heteroatom (HS),[!#6!#1;R1]1~[#6R1]~[#6R1]~[#6R1]~[#6R1]~[#6R1]~1,*1~C~C~C~C~C~1
1742,Saturated six-membered heterocycles with one heteroatom (HS),[!#6!#1;R1]1[CR1][CR1][CR1][CR1][CR1]1,*1CCCCC1
1743,Piperidines (HS),[NR1]1[CR1][CR1][CR1][CR1][CR1]1,C1CCNCC1
1744,Tetrahydropyrans (HS),[OR1]1[CR1][CR1][CR1][CR1][CR1]1,C1CCOCC1
1745,Tetrahydrothiopyrans (HS),[SR1]1[CR1][CR1][CR1][CR1][CR1]1,C1CCSCC1
1746,Unsaturated six-membered heterocycles with one heteroatom (HS),"[$([!#1!#6;R1]1=[CR1]~[CR1]~[CR1]~[CR1]~[CR1]~1),$([!#1!#6;R1]1~[CR1]=[CR1]~[CR1]~[CR1]~[CR1]~1),$([!#1!#6;R1]1~[CR1]~[CR1]=[CR1]~[CR1]~[CR1]~1);!$([a!c]1ccccc1)]",*
1747,Tetrahydropyridines (HS),"[$([NR1]1=[CR1][CR1][CR1][CR1][CR1]1),$([NR1]1[CR1]=[CR1][CR1][CR1][CR1]1),$([NR1]1[CR1][CR1]=[CR1][CR1][CR1]1)]",*
1748,Dihydropyridines (HS),"[$([NR1]1=[CR1][CR1]-,=[CR1]-,=[CR1][CR1]1),$([NR1]1[CR1]=[CR1][CR1][CR1]-,=[CR1]-,=1),$([NR1]1[CR1]=[CR1][CR1]=[CR1][CR1]1)]",*
1749,Pyrans (HS),"[OR1]1[CR1]=[CR1][CR1]-,=[CR1]-,=[CR1]1",C1CC=COC1
1750,Thiopyrans (HS),"[SR1]1[CR1]=[CR1][CR1]-,=[CR1]-,=[CR1]1",C1CC=CSC1
1751,Aromatic six-membered heterocycles with one heteroatom (HS),[a!c;R1]1[cR1][cR1][cR1][cR1][cR1]1,*1ccccc1
1752,Pyridines (HS),[nR1]1[cR1][cR1][cR1][cR1][cR1]1,c1ccncc1
1753,Six-membered heterocycles with two heteroatoms (HS),"[$([!#6!#1;R1]1~[!#6!#1]~[#6R1]~[#6R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[#6R1]~[!#6!#1]~[#6R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[#6R1]~[#6R1]~[!#6!#1]~[#6R1]~[#6R1]~1)]",*
1754,Saturated six-membered heterocycles with two heteroatoms (HS),"[$([!#6!#1;R1]1[!#6!#1;R1][CR1][CR1][CR1][CR1]1),$([!#6!#1;R1]1[CR1][!#6!#1;R1][CR1][CR1][CR1]1),$([!#6!#1;R1]1[CR1][CR1][!#6!#1;R1][CR1][CR1]1)]",*
1755,Hexahydrodiazines,"[$([NR1]1[NR1][CR1][CR1][CR1][CR1]1),$([NR1]1[CR1][NR1][CR1][CR1][CR1]1),$([NR1]1[CR1][CR1][NR1][CR1][CR1]1)]",*
1756,Dioxanes,"[$([OR1]1[OR1][CR1][CR1][CR1][CR1]1),$([OR1]1[CR1][OR1][CR1][CR1][CR1]1),$([OR1]1[CR1][CR1][OR1][CR1][CR1]1)]",*
1757,Dithianes,"[$([SR1]1[SR1][CR1][CR1][CR1][CR1]1),$([SR1]1[CR1][SR1][CR1][CR1][CR1]1),$([SR1]1[CR1][CR1][SR1][CR1][CR1]1)]",*
1758,Dioxines (HS),"[$([OR1]1[OR1][CR1]=[CR1][CR1]=[CR1]1),$([OR1]1[CR1]=[CR1][OR1][CR1]=[CR1]1)]",*
1759,Aromatic six-membered heterocycles with two heteroatoms (HS),"[$([a!c;R1]1[a!c;R1][cR1][cR1][cR1][cR1]1),$([a!c;R1]1[cR1][a!c;R1][cR1][cR1][cR1]1),$([a!c;R1]1[cR1][cR1][a!c;R1][cR1][cR1]1)]",*
1760,Pyridazines (HS),[nR1]1[nR1][cR1][cR1][cR1][cR1]1,c1ccnnc1
1761,Pyrimidines (HS),[nR1]1[cR1][nR1][cR1][cR1][cR1]1,c1cncnc1
1762,Pyrazines (HS),[nR1]1[cR1][cR1][nR1][cR1][cR1]1,c1cnccn1
1763,Six-membered heterocycles with three heteroatoms (HS),"[$([!#6!#1;R1]1~[!#6!#1;R1]~[!#6!#1;R1]~[#6R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[!#6!#1;R1]~[#6R1]~[!#6!#1;R1]~[#6R1]~[#6R1]~1),$([!#6!#1;R1]1~[#6R1]~[!#6!#1;R1]~[#6R1]~[!#6!#1;R1]~[#6R1]~1)]",*
1764,Saturated six-membered heterocycles with three heteroatoms (HS),"[$([!#6!#1;R1]1[!#6!#1;R1][!#6!#1;R1][CR1][CR1][CR1]1),$([!#6!#1;R1]1[!#6!#1;R1][CR1][!#6!#1;R1][CR1][CR1]1),$([!#6!#1;R1]1[CR1][!#6!#1;R1][CR1][!#6!#1;R1][CR1]1)]",*
1765,Hexahydrotriazines (HS),"[$([NR1]1[NR1][NR1][CR1][CR1][CR1]1),$([NR1]1[NR1][CR1][NR1][CR1][CR1]1),$([NR1]1[CR1][NR1][CR1][NR1][CR1]1)]",*
1766,Trioxanes (HS),"[$([OR1]1[OR1][OR1][CR1][CR1][CR1]1),$([OR1]1[OR1][CR1][OR1][CR1][CR1]1),$([OR1]1[CR1][OR1][CR1][OR1][CR1]1)]",*
1767,Trithianes (HS),"[$([SR1]1[SR1][SR1][CR1][CR1][CR1]1),$([SR1]1[SR1][CR1][SR1][CR1][CR1]1),$([SR1]1[CR1][SR1][CR1][SR1][CR1]1)]",*
1768,Aromatic six-membered heterocycles with three heteroatoms (HS),"[$([a!c;R1]1[a!c;R1][a!c;R1][cR1][cR1][cR1]1),$([a!c;R1]1[a!c;R1][cR1][a!c;R1][cR1][cR1]1),$([a!c;R1]1[cR1][a!c;R1][cR1][a!c;R1][cR1]1)]",*
1769,Triazines (HS),"[$([nR1]1[nR1][nR1][cR1][cR1][cR1]1),$([nR1]1[nR1][cR1][nR1][cR1][cR1]1),$([nR1]1[cR1][nR1][cR1][nR1][cR1]1)]",*
1770,Saturated six-membered heterocycles with four heteroatoms (HS),"[$([!#6!#1;R1]1[!#6!#1;R1][!#6!#1;R1][!#6!#1;R1][CR1][CR1]1),$([!#6!#1;R1]1[!#6!#1;R1][!#6!#1;R1][CR1][!#6!#1;R1][CR1]1),$([!#6!#1;R1]1[!#6!#1;R1][CR1][!#6!#1;R1][!#6!#1;R1][CR1]1)]",*
1771,Hexahydrotetrazines (HS),"[$([NR1]1[NR1][NR1][NR1][CR1][CR1]1),$([NR1]1[NR1][CR1][NR1][NR1][CR1]1),$([NR1]1[NR1][NR1][CR1][NR1][CR1]1)]",*
1772,Tetroxanes (HS),"[$([OR1]1[OR1][OR1][OR1][CR1][CR1]1),$([OR1]1[OR1][CR1][OR1][OR1][CR1]1)]",*
1773,Tetrathianes (HS),"[$([SR1]1[SR1][SR1][SR1][CR1][CR1]1),$([SR1]1[SR1][CR1][SR1][SR1][CR1]1)]",*
1774,Aromatic six-membered heterocycles with four heteroatoms (HS),"[$([a!c;R1]1[a!c;R1][a!c;R1][a!c;R1][cR1][cR1]1),$([a!c;R1]1[a!c;R1][a!c;R1][cR1][a!c;R1][cR1]1),$([a!c;R1]1[a!c;R1][cR1][a!c;R1][a!c;R1][cR1]1)]",*
1775,Tetrazines (HS),"[$([nR1]1[nR1][nR1][nR1][cR1][cR1]1),$([nR1]1[nR1][nR1][cR1][nR1][cR1]1),$([nR1]1[nR1][cR1][nR1][nR1][cR1]1)]",*
1776,Six-membered heterocycles with five heteroatoms (HS),[!#6!#1;R1]1~[!#6!#1;R1]~[!#6!#1;R1]~[!#6!#1;R1]~[!#6!#1;R1]~[#6R1]~1,*1~*~*~C~*~*~1
1777,Saturated six-membered heterocycles with five heteroatoms (HS),[!#6!#1;R1]1-[!#6!#1;R1]-[!#6!#1;R1]-[!#6!#1;R1]-[!#6!#1;R1]-[CR1]-1,*1**C**1
1778,Aromatic six-membered heterocycles with five heteroatoms (HS),[a!c;R1]1[a!c;R1][a!c;R1][a!c;R1][a!c;R1][cR1]1,*1:*:*c*:*:1
1779,Pentazines,[nR1]1[nR1][nR1][nR1][nR1][cR1]1,c1nnnnn1
1780,Six-membered heterocycles with six heteroatoms (HS),[!#6!#1;R1]1~[!#6!#1;R1]~[!#6!#1;R1]~[!#6!#1;R1]~[!#6!#1;R1]~[!#6!#1;R1]~1,*1~*~*~*~*~*~1
1781,Saturated six-membered heterocycles with six heteroatoms (HS),[!#6!#1;R1]1-[!#6!#1;R1]-[!#6!#1;R1]-[!#6!#1;R1]-[!#6!#1;R1]-[!#6!#1;R1]-1,*1*****1
1782,Unsaturated six-membered heterocycles with six heteroatoms (HS),[$([!#6!#1;R1]1=[!#6!#1;R1]~[!#6!#1;R1]~[!#6!#1;R1]~[!#6!#1;R1]~[!#6!#1;R1]~1);!$([a!c]1[a!c][a!c][a!c][a!c][a!c]1)],*
1783,Aromatic six-membered heterocycles with six heteroatoms (HS),[a!c;R1]1[a!c;R1][a!c;R1][a!c;R1][a!c;R1][a!c;R1]1,*1:*:*:*:*:*:1
1784,Hexazines,[nR1]1[nR1][nR1][nR1][nR1][nR1]1,n1nnnnn1
1785,Six-membered heterocycles with six heteroatoms (LS),[!#6!#1]1~[!#6!#1]~[!#6!#1]~[!#6!#1]~[!#6!#1]~[!#6!#1]~1,*1~*~*~*~*~*~1
1786,Dithiines (HS),"[$([SR1]1[SR1][CR1]=[CR1][CR1]=[CR1]1),$([SR1]1[CR1]=[CR1][SR1][CR1]=[CR1]1)]",*
1787,Hexahydropentazines (HS),[NR1]1[NR1][NR1][NR1][NR1][CR1]1,C1NNNNN1
1788,Pentoxanes (HS),[OR1]1[OR1][OR1][OR1][OR1][CR1]1,C1OOOOO1
1789,Pentathianes (HS),[SR1]1[SR1][SR1][SR1][SR1][CR1]1,C1SSSSS1
1790,"Cumulated alkadienes (1,2-alkadienes)",[CX3]=[CX2]=[CX3],C=C=C
1791,Allyl halides,"[CX3]=[CX3][CX4][F,Cl,Br,I]",*CC=C
1792,Allyl fluorides,[CX3]=[CX3][CX4]F,C=CCF
1793,Allyl chlorides,[CX3]=[CX3][CX4]Cl,C=CCCl
1794,Allyl bromides,[CX3]=[CX3][CX4]Br,C=CCBr
1795,Allyl iodides,[CX3]=[CX3][CX4]I,C=CCI
1796,Vinyl fluorides,F[CX3]=[CX3],C=CF
1797,Vinyl chlorides,Cl[CX3]=[CX3],C=CCl
1798,Vinyl bromides,Br[CX3]=[CX3],C=CBr
1799,Vinyl iodides,I[CX3]=[CX3],C=CI
1800,Alkynyl fluorides,F[CX2]#[CX2],C#CF
1801,Alkynyl chlorides,Cl[CX2]#[CX2],C#CCl
1802,Alkynyl iodides,I[CX2]#[CX2],C#CI
1803,Alkynyl bromides,Br[CX2]#[CX2],C#CBr
1804,Dialkylthioethers,"[CX4&!$([CX4]([SX2])([#7,O,S,F,Cl,Br,I,P]))][SX2][CX4&!$([CX4]([SX2])([#7,O,S,F,Cl,Br,I,P]))]",CSC
1805,Alkylarylthioethers,"[CX4&!$([CX4]([SX2])([#7,O,S,F,Cl,Br,I,P]))][SX2]c",CSc
1806,Diarylthioethers,c[SX2&!$([SX2r3])]c,cSc
1807,"1,2 – Diphenols",c([OH1])c([OH1]),[OH]cc[OH]
1808,"1,3 – Diphenols",c([OH1])[aR1]c([OH1]),[OH]c*c[OH]
1809,"1,4 - Diphenols",c1([OH1])aac([OH1])aa1,[OH]c1*:*c([OH])*:*1
1810,"1,2 – Dithiophenols",c([SH1])c([SH1]),[SH]cc[SH]
1811,"1,3 – Dithiophenols",c([SH1])[aR1]c([SH1]),[SH]c*c[SH]
1812,"1,4 – Dithiophenols",c1([SH1])aac([SH1])aa1,[SH]c1*:*c([SH])*:*1
1813,"1,2 – Aminophenols","c([OH1])c[NX3]([#1,#6])[#1,#6]",*N(*)cc[OH]
1814,"1,3 – Aminophenols","c([OH1])[aR1]c[NX3]([#1,#6])[#1,#6]",*N(*)c*c[OH]
1815,"1,4 – Aminophenols","c1([OH1])aac([NX3]([#1,#6])[#1,#6])aa1",*N(*)c1*:*c([OH])*:*1
1816,"1,2 – Aminothiophenols","c([SH1])c[NX3]([#1,#6])[#1,#6]",*N(*)cc[SH]
1817,"1,3 – Aminothiophenols","c([SH1])[aR1]c[NX3]([#1,#6])[#1,#6]",*N(*)c*c[SH]
1818,"1,4 – Aminothiophenols","c1([SH1])aac([NX3]([#1,#6])[#1,#6])aa1",*N(*)c1*:*c([SH])*:*1
1819,Alkynyl ethers,"[CX2]#[CX2][OX2][#6&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))&!$([CX3]([OX2])=[OX1,SX1,NX2,C])]",COC#C
1820,Alkynyl thioethers,"[CX2]#[CX2][SX2][#6&!$([CX4]([OX2])([#7,O,S,F,Cl,Br,I,P]))&!$([CX3]([OX2])=[OX1,SX1,NX2,C])]",CSC#C
1821,Carbonic acid esters,"[#1,#6&!$([CX3]=[OX1,SX1,NX2])][OX2][CX3](=[OX1])[OX2][#6&!$([CX3]=[OX1,SX1,NX2])]",*OC(=O)OC
1822,Phosphonic acid amides,[OX1]=[Pv5X4]([NX3])([#6])[!#6!$([SX2])],*P(C)(N)=O
1823,Aldehyde,[CX3H1](=O)[#6],C[CH]=O
1824,AliphaticEther,[!$(C=O);$([C&!a])][OX2&H0][!$(C=O);$([C&!a])],*O*
1825,AminoAcids,"[$([NX3,NX4+][CX4H]([*])[CX3](=[OX1])[O,N]),$([$([$([NX3H2,NX4H3+]),$([NX3H](C)(C))][CX4H2][CX3](=[OX1])[OX2H,OX1-,N])])]",*
1826,AromaticHalogen,"[$([a][F,Cl,I])]",*
1827,AromaticNGroups,"[$([a]N(~O)~O),$([a]N([#1])[*]),$([a]N([#1])[!#1])]",*
1828,AromaticSulphonicAcid,"[$([#16X4](=[OX1])(=[OX1])([a])[OX2H,OX1H0-]),$([#16X4+2]([OX1-])([OX1-])([a])[OX2H,OX1H0-])]",*
1829,AzoGroup,[$([!R&N]=[!R&N])],*
1830,CyanoGroupOnMoreThanEightAtomsChain,[N]#[C]~[AR0]~[AR0]~[AR0]~[AR0]~[AR0]~[AR0]~[AR0]~[AR0],*~*~*~*~*~*~*~*~C#N
1831,Epoxide,[$(C1OC1)],*
1832,Esters,[#6][CX3](=O)[$([OX2H0]([#6])[#6])],*C(C)=O
1833,Formaldehyde,[CX3H2](=O),C=O
1834,Ketone,[C][C](=O)[C],CC(C)=O
1835,MoreThanTwoHydroxyOnAromaticRing,"[$([a&R]([OX2H])[a&R]([OX2H])),$([a&R]([OX2H])a[a&R]([OX2H])),$([a&R]([OX2H])aa[a&R]([OX2H]))]",*
1836,Nitrile,[C]#[N],C#N
1837,NNitroso,[$(NN=O)],*
1838,PyridineRing,[$(n1ccccc1)],*
1839,TerminalTertButyl,[$([C]([CH3])([CH3])([CH3])([*]))],*
1840,TertiaryAmine,[!R&NX3&H0],*
1841,TriazineRing,"[$(n1nnccc1),$(n1ncncc1),$(n1cncnc1)]",*
1842,Trifluoromethyl,[$([*]C(F)(F)F)],*
1843,Naphthafurans,c1cccc2c1c3c(c5CNCOc25)cco3,C1NCc2c(c3ccccc3c3occc23)O1
1844,Phenoxazines,"[OX1,N]=[#6]1-,:[#6]=,:[#6]2-,:[#16X2,#8X2]-,:[#6]3=,:[#6]-,:[#6](=,:[#6]-,:[#6]=,:[#6]3-,:[#7]=,:[#6]2-,:[#6]=,:[#6]1)",*=C1C=CC2=NC3=CC=CC=C3*C2=C1
1845,Anthrones,"[#6]2=,:[#6]3-,:[#6]4=,:[#6](-,:[#6]=,:[#6]-,:[#6]=,:[#6]4)-,:[#6](=O)-,:[#6]4=,:[#6]3-,:[#6](=,:[#6]-,:[#6]=,:[#6]4)[#7]-,:[#6]2=O",O=C1C=C2C3=C(C=CC=C3)C(=O)C3=C2C(=CC=C3)N1
1846,Imidazotriazoles,"[c,n]1cnn2c([NH])cnc12",[NH]c1cnc2*cnn12
1847,Indenones,"[#6R1]1-,:[#6R1](=[OX1])c2ccccc2-,:[#6]([NX3])=,:1",NC1=CC(=O)c2ccccc21
1848,Indolines,[CX4]1c2ccccc2[NX3]([CX4][CX4][CX4][NX3])[CX4]1,NCCCN1CCc2ccccc21
1849,NCCN,"[$(c1[nv3X2][c,n][c,n,s][c,n]1),$(c2[nv3X2][c,n][c,n][c,n][c,n]2)]-[$(c1[nv3X2][c,n][c,n,s][c,n]1),$(c2[nv3X2][c,n][c,n][c,n][c,n]2)]",**
1850,Picolylamines_A,"[$([NX3][CH2]c1ncnc([NX3])c1),$([NX3][CH2]c1nccc([NX3])n1)]",*
1851,Picolylamines_B,"[$([NX3]([H,CX4!H0!R])([H,CX4!H0!R])[C!H0!R]c1[nv3X2]n([H,CH3])cc1),$([NX3]([H,CX4!H0!R])([H,CX4!H0!R])[C!H0!R]c1[nv3X2]ccn1[H,CH3])]",*
1852,Picolylamines_C,"c1cccnc1[CH2!R][NX3!R]([H,CH3])[CH2!R]",*N([CH2])[CH2]c1ccccn1
1853,Bis-picolylamines,"[nv3X2]c([c,s,n])[CX4][NX3]([H,C])[CX4]c([c,s,n])[nv3X2,nv3X3H1]",*N(Cc(*)*)Cc(*)n
1854,Alkylimidazoles_B,[nv3X2]1cncc1[CX4][CX4][NH2],[NH2]CCc1cncn1
1855,Heterylimidazoles,[nv3X3]1c(-c[nv3X2])c[nv3X2]c1,nc-c1cncn1
1856,Diarylamines,c([nv3X2])(c)[NX3H1!R]c([nv3X2])(c),cc(n)[NH]c(c)n
1857,Diarylmethanes,"[$(c1[nX2][c,n][c,n][c,n]1),$([cr6][nX2r6])][CX4H2!R][$(c2[nX2][c,n][c,n][c,n]2),$([cr6][nX2r6])]",*[CH2]*
1858,Heterylsulfides,"[SX2]-[#6R1]2=,:[#7R1]-,:[#6R1]=,:[#6R1]-,:[#7R2]3-,:[#6R1](=O)-,:[#7R1]-,:[#7R1]=,:[#6R2]23",O=C1NN=C2C(S)=NC=CN12
1859,Heterylamides_A,"[$([cr5][n,s;r5][n,o;r5]),$([cr5]([nr5])[s,o,n;r5])][Nv3X3H1!R][CX3!R](=[OX1])[$([cr5][nv3X2r5]),$(c1ncccc1),$(c1c([OX2][CH3])cccc1)]",*[NH]C(*)=O
1860,Heterylamides_B,"[$(c1nnc[o,n]1),$(c1nccs1)][Nv3X3H!R][C!R](=[OX1])[CX4!H0]([H,CX4])[SX2,n]cc",*[NH]C(=O)C(*)*cc
1861,Pyrimidinetriones,C1=C([OH1])[NX3][CX3](=[OX1])[NX3][CX3]1(=[OX1]),O=C1C=C([OH])NC(=O)N1
1862,8-Quinolinols,"[H,C][OX2]c1c([CX4][NX3])ccc2cccnc21",*Oc1c(CN)ccc2cccnc12
1863,Benzoxozinones,c1cccc2[NX3][CX4][CX3](=[OX1])[OX2]c12,O=C1CNc2ccccc2O1
1864,Perchloroquinone,"[OX1]=[CX3]1C([F,Cl,Br,I])=C([F,Cl,Br,I])[CX3](=[OX1])C([F,Cl,Br,I])=C1[F,Cl,Br,I]",*C1=C(*)C(=O)C(*)=C(*)C1=O
1865,Alkylimidazole_C,nc[nv3X3Hr5]c[CX4]c[nv3X2],ncCc[nH]cn
1866,"A1, A2, A4-A12, B2, B3, B4, B6",[OH][CX3](=[OX1])c1ncccc1,O=C([OH])c1ccccn1
1867,A3,"[OH][CX3](=[OX1])[#6]1-,:[$([#7X3+]-[OX1-]),$([#7v5X3]=[OX1])]=,:[#6]-,:[#6]=,:[#6]-,:[#6]=,:1",O=C([OH])C1=CC=CC=*1
1868,B1,c1cccc2c1ccc([OH])n2,[OH]c1ccc2ccccc2n1
1869,B5,"[#6]1=,:[#6]-,:[#6]=,:[#6]([OH])-,:[#6]2=,:[#6]1-,:[#6]=,:[#6]-,:[#6]=,:[$([#7X3+]-[OX1-]),$([#7v5X3]=[OX1])]2",[OH]C1=CC=CC2=C1*=CC=C2
1870,"B7, B8, B9, B12",c1ccc([OH])c2c1cccn2,[OH]c1cccc2cccnc12
1871,B10,c1ccc([SH])c2c1cccn2,[SH]c1cccc2cccnc12
1872,B11,c1ccc([CX3](=[OX1])[OH])c2c1cccn2,O=C([OH])c1cccc2cccnc12
1873,C2,[NH2]c1nc([NH2])cc([OH])n1,[NH2]c1cc([OH])nc([NH2])n1
1874,"C3, C7, C8",[SH]c1nc([OH])ccn1,[OH]c1ccnc([SH])n1
1875,C4,[OH]c1nc([SH])ccn1,[OH]c1nccc([SH])n1
1876,C5,[SH]c1nc([CH3])cc([CH3])n1,[CH3]c1cc([CH3])nc([SH])n1
1877,C5*,[SH]c1nc([CX4])cc([CX4])n1,Cc1cc(C)nc([SH])n1
1878,"C6, C12",[OH]c1nc([OH])cc([CH3])n1,[CH3]c1cc([OH])nc([OH])n1
1879,"C6*, C12*",[OH]c1nc([OH])cc([CX4])n1,Cc1cc([OH])nc([OH])n1
1880,C9,[NH2]c1ncnc2c1nc[nH]2,[NH2]c1ncnc2[nH]cnc12
1881,C9*,[NH2]c1ncnc2c1nc[nX3]2,[NH2]c1ncnc2ncnc12
1882,"C10, C11","[CH3]c1nc([OH])cc([OH,CH3])n1",*c1cc([OH])nc([CH3])n1
1883,"C10*, C11*","[CX4]c1nc([OH])cc([OH,CX4])n1",*c1cc([OH])nc(C)n1
1884,"D1, D3, D4, D6-D11","O=[#6]1-,:[#6]([OH])=,:[#6]-,:[#8]-,:[#6]=,:[#6]-,:1",O=C1C=COC=C1[OH]
1885,"D2, D5","S=[#6]1-,:[#6]([OH])=,:[#6]-,:[#8]-,:[#6]=,:[#6]-,:1",[OH]C1=COC=CC1=S
1886,D12,"O=[#6]1-,:[#8]-,:[#6]=,:[#6]-,:[#6]=,:[#6]([OH])-,:1",O=C1OC=CC=C1[OH]
1887,"E1, E10","O=[#6]1-,:[#7]([OH])-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1",O=C1C=CC=CN1[OH]
1888,E2,"S=[#6]1-,:[#7]([OH])-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1",[OH]N1C=CC=CC1=S
1889,"E3*, E4*, E5*","O=[#6]1-,:[#6]([OH])=,:[#6]([CX4])-,:[#7]([CX4])-,:[#6]=,:[#6]-,:1",CC1=C([OH])C(=O)C=CN1C
1890,"E6, E8","O=[#6]1-,:[#7]([H,CH3])-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1([OH])",*N1C=CC=C([OH])C1=O
1891,"E6*, E8*","O=[#6]1-,:[#7X3]-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1([OH])",O=C1NC=CC=C1[OH]
1892,"E7*, E11*, E12*","S=[#6]1-,:[#6]([OH])=,:[#6]([CX4])-,:[#7]([CX4])-,:[#6]=,:[#6]-,:1",CC1=C([OH])C(=S)C=CN1C
1893,E9,"S=[#6]1-,:[#7]([CH3])-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1([OH])",[CH3]N1C=CC=C([OH])C1=S
1894,E9*,"S=[#6]1-,:[#7]([CX4])-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:1([OH])",CN1C=CC=C([OH])C1=S
1895,"F1, F3-F12",[OH]c1ccccc1[CX3](=[OX1])[OH],O=C([OH])c1ccccc1[OH]
1896,F2,[OH]c1ccccc1[CX3](=[OX1])[NH2],[NH2]C(=O)c1ccccc1[OH]
1897,G1,[CX4][CX3](=[OX1])[NX3H1][OH],CC(=O)[NH][OH]
1898,G1*,[CX4][CX3](=[OX1])[NX3][OH],CC(=O)N[OH]
1899,G2,[nX3H]1cccc1C(=[OX1])[OH],O=C([OH])c1ccc[nH]1
1900,G2*,[nX3]1cccc1C(=[OX1])[OH],O=C([OH])c1cccn1
1901,G3,c1ccnc(c1)C[NX3H]Cc2ccccn2,C([NH]Cc1ccccn1)c1ccccn1
1902,G3*,c1ccnc(c1)C[NX3]Cc2ccccn2,C(NCc1ccccn1)c1ccccn1
1903,G4,C1C[NX3H1]CC[NX3H1]CC[NX3H1]1,C1C[NH]CC[NH]CC[NH]1
1904,G4*,C1C[NX3]CC[NX3]CC[NX3]1,C1CNCCNCCN1
1905,G5,"c1ccc2c(c1)-,:[#6](=O)-,:[#6]=,:[#6](-,:[#6]2=O)[OH]",O=C1C=C([OH])C(=O)c2ccccc21
1906,G6,c1cnc(cc1[CX4][OH])c2cc(ccn2)[CX4][OH],[OH]Cc1ccnc(c2cc(C[OH])ccn2)c1
1907,G7,c1cc2c(nc1)c3c(cccn3)cc2,c1cnc2c(c1)ccc1cccnc12
1908,G8,c1ccc(c(c1)[OH])[OH],[OH]c1ccccc1[OH]
1909,"G9,G10","c1ccc(c(c1)[OH,SH])[OX2][CX4]",*c1ccccc1OC
1910,"G11, G12","[OH][#6]1=,:[#6]-,:[#6]=,:[#6]-,:[#6]=,:[#6]-,:[#6]1=[OX1]",O=C1C=CC=CC=C1[OH]
1911,H1,c1ccc2c(c1)ccc(c2[OH])[OH],[OH]c1ccc2ccccc2c1[OH]
1912,H2,c1ccc2cc(c(cc2c1)[OH])[OH],[OH]c1cc2ccccc2cc1[OH]
1913,H3,c1cc(c(c(c1)[NH2])[OH])C(=[OX1])[OH],[NH2]c1cccc(C(=O)[OH])c1[OH]
1914,H4,c1cc(c(c(c1)[OH])[OH])C(=[OX1])[OH],O=C([OH])c1cccc([OH])c1[OH]
1915,H5,c1ccc(c(c1)c2nc3ccccc3o2)[OH],[OH]c1ccccc1c1nc2ccccc2o1
1916,H6,c1ccc(c(c1)c2nc3ccccc3s2)[OH],[OH]c1ccccc1c1nc2ccccc2s1
1917,H7,[CH3]c1ccc(cc1)[Sv6X4](=[OX1])(=[OX1])[NX3H2],[CH3]c1ccc(S([NH2])(=O)=O)cc1
1918,H7*,[CX4]c1ccc(cc1)[Sv6X4](=[OX1])(=[OX1])[NX3H2],Cc1ccc(S([NH2])(=O)=O)cc1
1919,H8 - H12,"C[CX3](=[OX1])[CX4!H0]([H,CX4,Cl])[CX3](=[OX1])C",*C(C(C)=O)C(C)=O
1920,H8*- H12*,C[CX3](=[OX1])[CX4][CX3](=[OX1])C,CC(=O)CC(C)=O
1921,Salts_C,"[!#1!#2!#5!#6!#7!#8!#9!#10!#14!#15!#16!#17!#18!#32!#33!#34!#35!#36!#51!#52!#53!#54!#84!#85!#86]~[#6,#7,#8,#16]",*~*
1922,Pt,[Pt],[Pt]
1923,N-methylol derivatives,[OX2;H1][CH2][NX3],N[CH2]O
1924,β-lactones and γ- sultones,"[$([OX2]1[CX4][CX4][CX3]1(=[OX1])),$([CX4]1[CX4][CX4][Sv6;X4](=[OX1])(=[OX1])[OX2]1)]",*
1925,"α,β unsaturated carbonyls",[CX3](=[OX1])[CX3H1]=[CX3],C=[CH]C=O
1926,Alkyl carbamate and thiocarbamate,"[NX3]([C,#1])([C,#1])[CX3](=[OX1,Sv2X1])[OX2,Sv2X2]C",*N(*)C(=*)*C
1927,Heterocyclic Polycyclic Aromatic Hydrocarbons,"[$([aR3].[n,o,s]),$([$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[$([aR2]([aR])([aR])([aR]))].[n,o,s])]",*
1928,Cyanothiopyrans,[NH2]C1=C(C#[NX1])[C!H0](-cc)C(C#[NX1])=C([NH2])S1,ccC1C(C#N)=C([NH2])SC([NH2])=C1C#N
1929,Cyanodithiine,"[#16X2]1-,:[#6X3]([CX2]#[NX1])=,:[#6X3]([CX2]#[NX1])-,:[#16X2]-,:[#6X3]([CX2]#[NX1])=,:[#6X3]1([CX2]#[NX1])",N#CC1=C(C#N)SC(C#N)=C(C#N)S1
1930,Azafluorenones,"[OX1,SX1]=[#6X3]1c2c([nX2][cX3,nX2,nX3][cX3,nX2,nX3][cX3,nX2,nX3]2)[c,n]2c1[cX3!$([#6X3]=[A])][cX3!$([#6X3]=[A])][cX3!$([#6X3]=[A])][cX3!$([#6X3]=[A])]2",*=C1c2cccc*2c2n*:*:*c21
1931,Cyanothioazinones,"[SX1]=[#6X3]1-,:[#7X3H1]-,:[#7X2,#6X3!$([#6X3]=[A])]=,:[#7X2,#6X3!$([#6X3]=[A])]-,:[#7X2,#6X3!$([#6X3]=[A])]=,:[#6X3]1([CX2]#[NX1])",N#CC1=**=*[NH]C1=S
1932,Cyanopyridinones,"[OX1]=[#6X3]1-,:[#6X3]=,:[#6X3]-,:[#6X3]([CX2]#[NX1])=,:[#6X3]2-,:[#7X3]([CX4][CX4]([OX2H1])[CX4][NX3H1]c5ccccc5)-,:[#6]3ccccc3-,:[#7X3]12",N#CC1=C2N(CC([OH])C[NH]c3ccccc3)C3ccccc3N2C(=O)C=C1
1933,Thienopyridinones,[SX2]1C(=C(C4=C1[NX3!H0]C(C(=[C!H0]4)C(=[OX1])[OX2H1])=[OX1])[NX3H2])C(=[OX1])[NX3!H0],NC(=O)C1=C([NH2])C2=C(NC(=O)C(C(=O)[OH])=C2)S1
1934,Pyranopyridinones,"[OX2]1[CX3]([NX3H2])=[CX3]([CX2]#[NX1])[CX4][#6X3]2[#6X3](=[OX1])-,:[#7X3H1]-,:[#6X3]=,:[#6X3]-,:[#6X3]12",N#CC1=C([NH2])OC2C=C[NH]C(=O)C2C1
1935,Benzoxathiolones,"[$([#8]1-,:[#6](-,:[#16]c4cc(ccc14)[#7,#8])=[OX1,SX1]),$([#8]1-,:[#6](-,:[#16]c4ccc(cc14)[#7,#8])=[OX1,SX1])]",*
1936,Indoloquinones,"[#6X3]1-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]2-,:[#6X3]1-,:[#6X3](=[OX1])-,:[#6X3]3-,:[nX3]4-,:[#6X3](-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]4)=,:[#6X3]-,:[#6X3]3-,:[#6X3]2=[OX1]",O=C1C2CC=CC=C2C(=O)C2C=C3C=CC=Cn3C21
1937,Pyrazolones,"[#7X2]1=,:[#6X3]-,:[#6X3](-,:[#6X3](-,:[#7X3]1)=[SX1,OX1])=,:[#6X3H1](-,:[#7X3H1])",*=C1NN=CC1=[CH][NH]
1938,Thiopyrylium,c1[#16+]cccc1,c1cccc[S+]1
1939,Pyrimidinones_A,"[OX1,SX1]=[#6X3]1[#7X3](-,:[#7X2]=,:[#6X3][NX3H1][#6])-,:[cX3!$([#6X3]=[A])]=,:[#7X2]-,:[cX3!$([#6X3]=[A])]=,:[cX3!$([#6X3]=[A])]1",*=C1c=cN=cN1N=C[NH]C
1940,Pyrimidinones_B,"[OX1]=[#6X3]1-,:[#6X3]2scc-,:[#6X3]2-,:[#7X3]3-,:[#6X3](=,:[#7X2]-,:[#7X2]=,:[#6X3]3[CX4])-,:[#7X3]1[CX4H3]",CC1=NN=C2N([CH3])C(=O)C3sccC3N12
1941,Pyrimidinones_C,"[OX1,SX1]=[#6X3]1[#7X3]-,:[#6X3!$([#6X3]=[A])](-[NX3])=,:[#7X2]-,:[#6X3]2([nX2][#6X3!$([#6X3]=[A])][#6X3!$([#6X3]=[A])][#6X3!$([#6X3]=[A])]c12)",*=C1NC(N)=NC2nCCCc21
1942,Pyrimidinodiones,"[#6X3]1(=[OX1,SX1])-,:[#7X3H1]-,:[#6X3](=[OX1,SX1])-,:[#7X3,#7X2]~[#6X3]([#7X2,#7X3;R1])-,:[#6X3]1[sX2r5R1,nX2r5R1,$([nx2r6R1]([cX3])[cX3])]",*C1C(*)C(=*)[NH]C(=*)*~1
1943,Thienopyrimidinone_A,"[OX1,SX1]=[#6X3]1-,:[#7X3H1]-,:[#6X4]-,:[#7X3H1]-,:[#6]2-,:[#16X2,#8X2]-,:[#6]3[CX4][NX3,CX4][CX4][CX4]-,:[#6]3-,:[#6]12",*=C1[NH]C[NH]C2*C3C*CCC3C21
1944,Piperazinediones,"[#7X3]1-,:[#6X3](=[OX1,SX1])-,:[#6X3](=[OX1,SX1])-,:[NX3]-,:[#6X3]2[cX3!$([#6X3]=[A])][cX3]([NX3H1][CX3]=[OX1])[cX3!$([#6X3]=[A])][cX3!$([#6X3]=[A])][cX3]12",*=C1NC2cc([NH]C=O)ccc2NC1=*
1945,4-Heteryl-thiazoles,"s1[c,nX2][c,nX2](-c(c)[nX2,nX3,sX2])[nX2]c1",*c(c)-*1:*scn1
1946,Oxadiazoles,o1nc([CX4])nc1[CX4H2][SX4](=[OX1])(=[OX1])[CX4H2][CX3](=[OX1])[NX3!H0],Cc1noc([CH2]S(=O)(=O)[CH2]C(N)=O)n1
1947,Cycloheptenones,"[#6]1-,:[#6]=,:[#6]-,:[#6X3](=[OX1])-,:[#6]([OX2H1])=,:[#6]-,:[#6]=,:1",O=C1C=CC=CC=C1[OH]
1948,Thiazoles,[nX2]1[cX3](-[cX3])[sX2][cX3][cX3]1[CX3](=[OX1])[NX3H2],c-c1nc(C([NH2])=O)cs1
1949,Cyanothioethers,"[NX1]#[CX2][CX4H2][SX2]c1n[c,n][c,n][c,n]n1",N#C[CH2]Sc1n*:*:*n1
1950,Aminopyrimidines_A,c1[nX2]c[nX2][nX3]1[CX4][CX4][NX3]([CX4])-c2cc[nX2]c(-c3cc[nX2]cc3)[nX2]2,CN(CCn1cncn1)c1ccnc(-c2ccncc2)n1
1951,Fused azacycles_A,"[nX2R1][c,n;R2]1[c,n;R2]([c,n;R1])[c,n][c,n][c,n;R2]([c,n;R1])[nR2]1[nX2R1]",*:*1:*:*:*(:*)n(n)*:1n
1952,Fused azacycles_B,"[NX1]#[CX2]c1[c!$([#6]=[OX1])]n[n,c!$([#6]=[OX1])]2[c,n][c!$([#6]=[OX1])][c!$([#6]=[OX1])]nc12",N#Cc1cn*2:*ccnc21
1953,Aminopyrimidines_B,[NX3H2]c1ncnc2ncccc21,[NH2]c1ncnc2ncccc12
1954,Arylethanolamines,"[$([NX3]([CX4,H])([CX4,H])[CX4]),$([OX2]([H,CX4])[CX4])][CX4!H0][CX4H2][NX3H1]c[nX2r6R1][nX2,nX3][nX2,cX3;R1][cX3,nX2][cX3,nX2][sX2,cX3][cX3]",*C[CH2][NH]cn*:*:*:*:*c
1955,Azaspironones,"[X4;R2]12(-,:;@[#6X3]-,:;@[#6X3]-,:;@[#7X3]-,:;@[#6X3]-,:;@1)-,:;@[#16X2]-,:;@[#6X3]=,:;@[#7X2]-,:;@[#7X3]-,:;@2",C1C*2(CN1)NN=CS2
1956,Radical,[#16;X3v3+0],S
1957,N⋯X halogen bonding,"N[F,Cl,Br,I]",*N
1958,Charged atoms,"[+,-]",*
1959,Benzyl Imidazole scaffold,"[c,n]:1:c:[c,n]:[c,n]2:[c,n](:c:1)[c,n,o,s][c,n]([c,n,o,s]2)*-,=*c:3:c:c:c:c:c:3",*(*c1ccccc1)*1:*:*2:*c*c*:2:*:1
1960,6-Phenyl Napthaline type scaffold,"[c,n]:1:c:[c,n]:[c,n]2:[c,n](:c:1)[c,n,o,s][c,n]([c,n,o,s][c,n,o,s]2)*~*c:3:c:c:c:c:c:3",*(~*c1ccccc1)*1:*:*:*2:*c*c*:2:*:1
1961,2-(2-(1H-pyrrol-2-yl)ethyl)-1H-benzoimidazole scaffold,"[c,n]:1:c:c2:c(:[c,n]:c:1)[c,n,o,s][c,n]([c,n,o,s]2)*~*c3ccc*3",*(~*c1ccc*1)*1:*c2*c*cc2*:1
1962,2 - Olefin group,"[$([CX3H2]=[CX3H1]),$([CX3H1]=[CX3H1]),$([CX3H2]=[CX3H0]),$([CX3H1]=[CX3H0]),$([CX3H0]=[CX3H0])]",*
1963,5 - Alcohol,[OX2H1!$([OX2H1][CX4H3])!$([OX2H1]-c)!$([OX2H1][CX3]=[OX1])!$([OX2H1][CX4H2][CX4H2][OX2H1])!$([OX2H1][CX4H2][CX4H2][OX2H0!R])!$([OX2H1][CX4H2][CX4H1][OX2H0!R])!$([OX2H1][CX4H1][CX4H2][OX2H0!R])],[OH]
1964,6 - Methanol,[CX4H3][OX2H1],[CH3][OH]
1965,7 - Water,[OX2H2],O
1966,9 - Сarbonyl,"[$([CX4H3][CX3](=[OX1])[#6]),$([CX4H2][CX3H0](=[OX1])[#6])]",*
1967,10 - Aldehyde,[CX3H1]([#6])=[OX1],C[CH]=O
1968,11 - Acetate group,"[$([CX4H3][CX3](=[OX1])[OX2][#6]),$([CX4H2][CX3](=[OX1])[OX2][#6])]",*
1969,12 - Formate group,[CX3H1](=[OX1])[OX2][#6],CO[CH]=O
1970,14 - Primary amine,"[$([CX4H3][NX3H2]),$([CX4H2][NX3H2]),$([CX4H1][NX3H2])]",*
1971,16 - Tertiary amine,"[$([CX4H3][NX3!$([NX3]([CX4H3])([CH3,CH2])[CX3]=[OX1])]([#6])[#6]),$([CX4H2][NX3!$([NX3]([CX4H2])([CH3,CH2])[CX3]=[OX1])!$([NX3][CX4H3])]([#6])[#6])]",*
1972,19 - CCN,"[$([CX4H3][CX2]#[NX1]),$([CX4H2][CX2]#[NX1])]",*
1973,20 - COOH,"[$([CX3H0](=[OX1])[OX2H1]),$([CX3H1](=[OX1])[OX2H1])]",*
1974,21 - CCl,"[$([CX4H2!$([CX4H2](Cl)Cl)]Cl),$([CX4H1!$([CX4H1]([Cl])F)!$([CX4H1]([Cl])(F)F)]([!Cl])([!Cl])[Cl]),$([CX4H0]([!Cl!F])([!Cl!F])([!Cl!F])[Cl])]",*
1975,22 - CCl2,"[$([CX4H2]([Cl])[Cl]),$([CX4H1]([!Cl!F])([Cl])[Cl]),$([CX4H0]([Cl])([Cl])([!Cl!F])[!Cl!F])]",*
1976,23 - CCl3,"[$([CX4H1]([Cl])([Cl])[Cl]),$([CX4H0]([!Cl!F])([Cl])([Cl])[Cl])]",*
1977,24 - CCl4,[CX4]([Cl])([Cl])([Cl])[Cl],ClC(Cl)(Cl)Cl
1978,26 - CNO2,"[$([CX4H3][$([NX3+](=[OX1])([O-])),$([NX3](=O)=O)]),$([CX4H2][$([NX3+](=[OX1])([O-])),$([NX3](=O)=O)]),$([CX4H1][$([NX3+](=[OX1])([O-])),$([NX3](=O)=O)])]",*
1979,28 - Carbon disulphide,[SX1]=[CX2]=[SX1],S=C=S
1980,29 - CH3SH,"[$([CX4H3][SX2H1]),$([CX4H2][SX2H1])]",*
1981,30 - Furfural,"[OX2]1-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]([CX3H1]=[OX1])-,:1",O=[CH]C1=CC=CO1
1982,31 - Ethanediol,[OX2H1][CX4H2][CX4H2][OX2H1],[OH][CH2][CH2][OH]
1983,32 - Iodo compounds,[I],I
1984,33 - Bromo compounds,[Br!$([Br][cR])],Br
1985,34 - Carbon triple bond,"[$([CX2H1]#[CX2H0]),$([CX2H0]#[CX2H0])]",*
1986,35 - Dimethylsulphoxide,[CX4H3][Sv4X3](=[OX1])[CX4H3],[CH3]S([CH3])=O
1987,36 - Acrylonitrile,[CX3H2]=[CX3H1][CX2]#[NX1],C=[CH]C#N
1988,"37 - Cl, double bonded carbon",[Cl][CX3]=[CX3],C=CCl
1989,39 - DMF,"[$([CX3H1](=[OX1])[NX3]([CX4H3])[CX4H3]),$([CX3H1](=[OX1])[NX3]([CX4H2])[CX4H2])]",*
1990,40 - CF2,"[$([CX4](F)(F)(F)[!Cl!F]),$([CX4](F)(F)([!F!Cl!H])([!F!Cl!H])),$([CX4](F)([!F!Cl!H])([!F!Cl!H])([!F!Cl!H]))]",*
1991,41 - Acrylate,[#6!$([CX4H3])!$([CX4H2])][CX3](=[OX1])[OX2][#6],COC(C)=O
1992,42 - SiH2,"[$([SiX4H3]),$([SiX4H2]([!$([OX2])])([!$([OX2])])),$([SiX4H1]([!$([OX2])])([!$([OX2])])([!$([OX2])])),$([SiX4H0]([!$([OX2])])([!$([OX2])])([!$([OX2])])([!$([OX2])]))]",*
1993,43 - SiO,"[$([SiX4H2][OX2]),$([SiX4H1][OX2]),$([SiX4H0][OX2])]",*
1994,44 - Methylpyrrolidone,[CX4H2]1[NX3]([CX4H3])[CX3](=[OX1])[CX4H2][CX4H2]1,[CH3]N1[CH2][CH2][CH2]C1=O
1995,47 - OCCOH,"[$([OX2H0!R][CX4H2][CX4H2][OX2H1]),$([OX2H0!R][CX4H1][CX4H2][OX2H1]),$([OX2H0!R][CX4H2][CX4H1][OX2H1])]",*
1996,49 - Morpholine,[OX2]1[CX4H2][CX4H2][NX3H1][CX4H2][CX4H2]1,[CH2]1[CH2]O[CH2][CH2][NH]1
1997,52 - Sulphones,"[$([CX4H2][Sv6X4](=[OX1])(=[OX1])[CX4H2]),$([CX4H2][Sv6X4](=[OX1])(=[OX1])[CX4H1])]",*
1998,53 - Oxides,"[$([CX4H2]1[OX2][CX4H2]1),$([CX4H2]1[OX2][CX4H1]1),$([CX4H2]1[OX2][CX4H0]1),$([CX4H1]1[OX2][CX4H1]1),$([CX4H1]1[OX2][CX4H0]1),$([CX4H0]1[OX2][CX4H0]1)]",*
1999,54 - Anhydrides,[CX3](=[OX1])[OX2][CX3](=[OX1]),O=COC=O
2000,5 - CH2=CH (2 - Olefin group),[CX3H2]=[CX3H1],[CH]=C
2001,6 - CH=CH (2 - Olefin group),[CX3H1]=[CX3H1],[CH]=[CH]
2002,7 - CH2=C (2 - Olefin group),[CX3H2]=[CX3H0],C=C
2003,8 - CH=C (2 - Olefin group),[CX3H1]=[CX3H0],[CH]=C
2004,9 - C=C (2 - Olefin group),[CX3H0]=[CX3H0],C=C
2005,14 - ACCH (4 - Aromatic carbon-alkane),[cR]-[CX4H1],[CH]c
2006,15 - OH (5 - Alcohol),[OX2H1!$([OX2H1][CX4H3])!$([OX2H1]-c)!$([OX2H1][CX3]=[OX1])!$([OX2H1][CX4H2][CX4H2][OX2H1])!$([OX2H1][CX4H2][CX4H2][OX2H0!R])!$([OX2H1][CX4H2][CX4H1][OX2H0!R])!$([OX2H1][CX4H1][CX4H2][OX2H0!R])],[OH]
2007,16 - CH3OH (6 - Metanol),[CX4H3][OX2H1],[CH3][OH]
2008,17 - H2O (7 - Water),[OX2H2],O
2009,19 - CH3CO (9 - Сarbonyl),[CX4H3][CX3](=[OX1])[#6],CC([CH3])=O
2010,20 - CH2CO (9 - Сarbonyl),[CX4H2][CX3H0](=[OX1])[#6],CC([CH2])=O
2011,21 - CHO (10 - Aldehyde),[CX3H1]([#6])=[OX1],C[CH]=O
2012,22 - CH3COO (11 - Acetate group),[CX4H3][CX3](=[OX1])[OX2][#6],COC([CH3])=O
2013,23 - CH2COO (11 - Acetate group),[CX4H2][CX3](=[OX1])[OX2][#6],COC([CH2])=O
2014,24 - HCOO (12 - Formate group),[CX3H1](=[OX1])[OX2][#6],CO[CH]=O
2015,25 - CH3O (13 - Ether),"[CX4H3][OX2!R!$([OX2][CX3]=[OX1,SX1,NX2])!$([OX2][CX4H2][CX4H2][OX2H1])!$([OX2][CX4H1][CX4H2][OX2H1])!$([OX2][CX4H2][CX4H1][OX2H1])][#6]",CO[CH3]
2016,26 - CH2O (13 - Ether),"[CX4H2][OX2!R!$([OX2][CX4H2][CX4H2][OX2H1])!$([OX2]([CX4H2])[CX4H1][CX4H2][OX2H1])!$([OX2][CX4H2][CX4H1][OX2H1])!$([OX2][CX3]=[OX1,SX1,NX2])!$([OX2]([CX4H2])[CX4H3])][#6]",CO[CH2]
2017,28 - THF  (13 - Ether),[OX2R!r3!$([OX2]C=[OX1])!$([OX2]1[CX4H2][CX4H2][NX3H1][CX4H2][CX4H2]1)]([R])[CX4H2R],*O[CH2]
2018,29 - CH3NH2 (14 - Primary amine),[CX4H3][NX3H2],[CH3][NH2]
2019,30 - CH2NH2 (14 - Primary amine),[CX4H2][NX3H2],[CH2][NH2]
2020,31 - CHNH2 (14 - Primary amine),[CX4H1][NX3H2],[CH][NH2]
2021,32 - CH3NH (15 - Secondary amine group),[CX4H3][NX3H1!$([NX3H1]([CX4H3])[CX3]=[OX1])][#6],C[NH][CH3]
2022,33 - CH2NH (15 - Secondary amine group),[CX4H2][NX3H1!$([NX3H1]1[CX4H2][CX4H2][OX2][CX4H2][CX4H2]1)!$([NX3H1]([CX4H2])[CX3]=[OX1])!$([NX3H1]([CX4H3])[CX4H2])][#6],C[NH][CH2]
2023,34 - CHNH (15 - Secondary amine group),[CX4H1][NX3H1!$([NX3H1][CX4H3])!$([NX3H1][CX4H2])][#6],C[NH][CH]
2024,35 - CH3N (16 - Tertiary amine),"[CX4H3][NX3!$([NX3]([CX4H3])([CH3,CH2])[CX3]=[OX1])]([#6])[#6]",CN(C)[CH3]
2025,36 - CH2N (16 - Tertiary amine),"[CX4H2][NX3!$([NX3]([CX4H2])([CH3,CH2])[CX3]=[OX1])!$([NX3][CX4H3])]([#6])[#6]",CN(C)[CH2]
2026,38 - C5H5N (18 - Pyridine),[cH1]1[nX2][cH1][cH1][cH1][cH1]1,[cH]1[cH][cH]n[cH][cH]1
2027,39 - C5H4N (18 - Pyridine),"[$([nX2]1:[cX3H1]:[cX3H1]:[cX3H1]:[cX3H1]:[cX3H0]1),$([nX2]1:[cX3H1]:[cX3H1]:[cX3H1]:[cX3H0]:[cX3H1]1),$([nX2]1:[cX3H1]:[cX3H1]:[cX3H0]:[cX3H1]:[cX3H1]1)]",*
2028,41 - CH3CN (19 - CCN),[CX4H3][CX2]#[NX1],[CH3]C#N
2029,42 - CH2CN (19 - CCN),[CX4H2][CX2]#[NX1],[CH2]C#N
2030,43 - COOH (20 - COOH),[CX3H0](=[OX1])[OX2H1],O=C[OH]
2031,44 - HCOOH (20 - COOH),[CX3H1](=[OX1])[OX2H1],O=[CH][OH]
2032,45 - CH2Cl (21 - CCl),[CX4H2!$([CX4H2](Cl)Cl)]Cl,[CH2]Cl
2033,46 - CHCl (21 - CCl),[CX4H1!$([CX4H1]([Cl])F)!$([CX4H1]([Cl])(F)F)]([!Cl])([!Cl])[Cl],*[CH](*)Cl
2034,47 - CCl (21 - CCl),[CX4H0]([!Cl!F])([!Cl!F])([!Cl!F])[Cl],*C(*)(*)Cl
2035,48 - CH2Cl2 (22 - CCl2),[CX4H2]([Cl])[Cl],Cl[CH2]Cl
2036,49 - CHCl2 (22 - CCl2),[CX4H1]([!Cl!F])([Cl])[Cl],*[CH](Cl)Cl
2037,50 - CCl2 (22 - CCl2),[CX4H0]([Cl])([Cl])([!Cl!F])[!Cl!F],*C(*)(Cl)Cl
2038,51 - CHCl3 (23 - CCl3),[CX4H1]([Cl])([Cl])[Cl],Cl[CH](Cl)Cl
2039,52 - CCl3 (23 - CCl3),[CX4H0]([!Cl!F])([Cl])([Cl])[Cl],*C(Cl)(Cl)Cl
2040,53 - CCl4 (24 - CCl4),[CX4]([Cl])([Cl])([Cl])[Cl],ClC(Cl)(Cl)Cl
2041,55 - CH3NO2 (26 - CNO2),"[CX4H3][$([NX3+](=[OX1])([O-])),$([NX3](=O)=O)]",*[CH3]
2042,56 - CH2NO2 (26 - CNO2),"[CX4H2][$([NX3+](=[OX1])([O-])),$([NX3](=O)=O)]",*[CH2]
2043,57 - CHNO2 (26 - CNO2),"[CX4H1][$([NX3+](=[OX1])([O-])),$([NX3](=O)=O)]",*[CH]
2044,59 - CS2 (28 - Carbon disulphide),[SX1]=[CX2]=[SX1],S=C=S
2045,60 - CH3SH (29 - CH3SH),[CX4H3][SX2H1],[CH3][SH]
2046,61 - CH2SH (29 - CH3SH),[CX4H2][SX2H1],[CH2][SH]
2047,62 - Furfural (30 - Furfural ),"[OX2]1-,:[#6X3]=,:[#6X3]-,:[#6X3]=,:[#6X3]([CX3H1]=[OX1])-,:1",O=[CH]C1=CC=CO1
2048,63 - DOH (31 - Ethanediol),[OX2H1][CX4H2][CX4H2][OX2H1],[OH][CH2][CH2][OH]
2049,64 - I (32 - Iodo compounds),[I],I
2050,65 - Br (33 - Bromo compounds),[Br!$([Br][cR])],Br
2051,66 - CH#C (34 - Carbon triple bond),[CX2H1]#[CX2H0],C#C
2052,67 - C#C (34 - Carbon triple bond),[CX2H0]#[CX2H0],C#C
2053,68 - DMSO (35 - Dimethylsulphoxide),[CX4H3][Sv4X3](=[OX1])[CX4H3],[CH3]S([CH3])=O
2054,69 - ACRY (36 - Acrylonitrile),[CX3H2]=[CX3H1][CX2]#[NX1],C=[CH]C#N
2055,"70 - Cl-C=C (37 - Cl, double bonded carbon )",[Cl][CX3]=[CX3],C=CCl
2056,72 - DMF (39 - Dimethylformamide),[CX3H1](=[OX1])[NX3]([CX4H3])[CX4H3],[CH3]N([CH3])[CH]=O
2057,73 - HCON(CH2)2 (39 - Dimethylformamide),[CX3H1](=[OX1])[NX3]([CX4H2])[CX4H2],[CH2]N([CH2])[CH]=O
2058,74 - CF3 (40 - CF2),[CX4](F)(F)(F)[!Cl!F],*C(F)(F)F
2059,75 - CF2 (40 - CF2),[CX4](F)(F)([!F!Cl!H])([!F!Cl!H]),*C(*)(F)F
2060,76 - CF (40 - CF2),[CX4](F)([!F!Cl!H])([!F!Cl!H])([!F!Cl!H]),*C(*)(*)F
2061,77 - COO (41 - Acrylate),[#6!$([CX4H3])!$([CX4H2])][CX3](=[OX1])[OX2][#6],COC(C)=O
2062,78 - SiH3 (42 - SiH2),[SiX4H3],[SiH3]
2063,79 - SiH2 (42 - SiH2),[SiX4H2]([!$([OX2])])([!$([OX2])]),*[SiH2]*
2064,80 - SiH (42 - SiH2),[SiX4H1]([!$([OX2])])([!$([OX2])])([!$([OX2])]),*[SiH](*)*
2065,81 - Si (42 - SiH2),[SiX4H0]([!$([OX2])])([!$([OX2])])([!$([OX2])])([!$([OX2])]),*[Si](*)(*)*
2066,82 - SiH2O (43 - SiO),[SiX4H2][OX2],O[SiH2]
2067,83 - SiHO (43 - SiO),[SiX4H1][OX2],O[SiH]
2068,84 - SiO (43 - SiO),[SiX4H0][OX2],O[Si]
2069,85 - NMP (44 - Methylpyrrolidone),[CX4H2]1[NX3]([CX4H3])[CX3](=[OX1])[CX4H2][CX4H2]1,[CH3]N1[CH2][CH2][CH2]C1=O
2070,86 - CCl3F (45 - CClF),[CX4]([Cl])([Cl])([Cl])[F],FC(Cl)(Cl)Cl
2071,87 - CCl2F (45 - CClF),[CX4H0]([Cl])([Cl])([F])[!Cl!F],*C(F)(Cl)Cl
2072,88 - HCCl2F (45 - CClF),[CX4H1]([Cl])([Cl])F,F[CH](Cl)Cl
2073,89 - HCClF (45 - CClF),[CX4H1](Cl)(F)([!F!Cl]),*[CH](F)Cl
2074,90 - CClF2 (45 - CClF),[CX4H0](Cl)(F)(F)[!Cl!F],*C(F)(F)Cl
2075,91 - HCClF2 (45 - CClF),[CX4H1](Cl)(F)F,F[CH](F)Cl
2076,92 - CClF3 (45 - CClF),[CX4](Cl)(F)(F)F,FC(F)(F)Cl
2077,93 - CCl2F2 (45 - CClF),[CX4](Cl)(Cl)(F)F,FC(F)(Cl)Cl
2078,94 - CONH2 (46 - CON),[CX3](=[OX1])[NX3H2],[NH2]C=O
2079,95 - CONHCH3 (46 - CON),[CX3](=[OX1])[NX3H1][CX4H3],[CH3][NH]C=O
2080,96 - CONHCH2 (46 - CON),[CX3](=[OX1])[NX3H1][CX4H2],[CH2][NH]C=O
2081,97 - CON(CH3)2 (46 - CON),[CX3](=[OX1])[NX3]([CX4H3])[CX4H3],[CH3]N([CH3])C=O
2082,98 - CONCH3CH2 (46 - CON),[CX3](=[OX1])[NX3]([CX4H3])[CX4H2],[CH2]N([CH3])C=O
2083,99 - CON(CH2)2 (46 - CON),[CX3](=[OX1])[NX3]([CX4H2])[CX4H2],[CH2]N([CH2])C=O
2084,100 - C2H5O2 (47 - OCCOH),[OX2H0!R][CX4H2][CX4H2][OX2H1],O[CH2][CH2][OH]
2085,101 - C2H4O2 (47 - OCCOH),"[$([OX2H0!R][CX4H1][CX4H2][OX2H1]),$([OX2H0!R][CX4H2][CX4H1][OX2H1])]",*
2086,102 - CH3S (48 - CH2S),[CX4H3][SX2H0][*],*S[CH3]
2087,103 - CH2S (48 - CH2S),[CX4H2][SX2H0!$([SX2H0]([CX4H2])[CX4H3])][*],*S[CH2]
2088,105 - MORPH (49 - Morpholine),[OX2]1[CX4H2][CX4H2][NX3H1][CX4H2][CX4H2]1,[CH2]1[CH2]O[CH2][CH2][NH]1
2089,106 - C4H4S (50 - Thiophene),"[#6X3H1]1-,:[#16X2]-,:[#6X3H1]=,:[#6X3H1]-,:[#6X3H1]=,:1",[CH]1=[CH]S[CH]=[CH]1
2090,107 - C4H3S (50 - Thiophene),"[$([#6X3H1]1-,:[#16X2]-,:[#6X3H1]=,:[#6X3H1]-,:[#6X3H0]=,:1),$([#6X3H1]1-,:[#16X2]-,:[#6X3H0]=,:[#6X3H1]-,:[#6X3H1]=,:1)]",*
2091,109 - NCO (51 - NCO),[*][NX2]=[CX2]=[OX1],*N=C=O
2092,110 - CH2SuCH2 (52 - Sulphones),[CX4H2][Sv6X4](=[OX1])(=[OX1])[CX4H2],[CH2]S([CH2])(=O)=O
2093,111 - CH2SuCH (52 - Sulphones),[CX4H2][Sv6X4](=[OX1])(=[OX1])[CX4H1],[CH]S([CH2])(=O)=O
2094,112 - CH2OCH2 (53 - Oxides),[CX4H2]1[OX2][CX4H2]1,[CH2]1[CH2]O1
2095,113 - CH2OCH (53 - Oxides),[CX4H2]1[OX2][CX4H1]1,[CH]1[CH2]O1
2096,114 - CH2OC (53 - Oxides),[CX4H2]1[OX2][CX4H0]1,C1[CH2]O1
2097,115 - CHOCH (53 - Oxides),[CX4H1]1[OX2][CX4H1]1,[CH]1[CH]O1
2098,116 - CHOC (53 - Oxides),[CX4H1]1[OX2][CX4H0]1,C1[CH]O1
2099,117 - COC (53 - Oxides),[CX4H0]1[OX2][CX4H0]1,C1CO1
2100,118 - O=COC=O (54 - Anhydrides),[CX3](=[OX1])[OX2][CX3](=[OX1]),O=COC=O
2101,phosphorodithionate,[$([SX2H0]P(=S)([OH0])[OH0])]P(=S)([OH0])[OH0],*P(O)(O)=S
2102,"O,O-diethylphosphorodithionate",CCOP(=S)(OCC)SC([*:1]),CCOP(=S)(OCC)SC[*:1]
2103,phosphoryl,[PX4H0](=O)([OH0])([OH0])[OH0],OP(O)(O)=O
2104,"O,O-dimethylphosphoryl",COP(=O)(O([*:1]))OC,COP(=O)(OC)O[*:1]
2105,phosphorothionate,[$([OH0]P(=S)([OH0])[OH0])]P(=S)([OH0])[OH0],*P(O)(O)=S
2106,diethylphosphorothionate,CCOP(=S)(O([*:1]))OCC,CCOP(=S)(OCC)O[*:1]
2107,O-phenyl phenylphosphonothioate,S=P(O([*:1]))(Oc1ccc([*:1])cc1)c1ccccc1,S=P(Oc1ccc([*:1])cc1)(O[*:1])c1ccccc1
2108,O-phenyl phosphonothioate,S=P(O([*:1]))(O([*:1]))Oc1ccc([*:1])cc1,S=P(Oc1ccc([*:1])cc1)(O[*:1])O[*:1]
2109,carbamate,[$(N([!H])C(=O)[OH0])]C(=O)[OH0],*C(O)=O
2110,"2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-(aminosulfanyl)-N-methylcarbamate",CN(SN([*:1])([*:1]))C(=O)Oc1cccc2CC(C)(C)Oc12,CN(SN([*:1])[*:1])C(=O)Oc1cccc2c1OC(C)(C)C2
2111,methyl(propoxysulfanyl) carbamate,CN(SOCCC([*:1]))C(=O)O([*:1]),CN(SOCCC[*:1])C(=O)O[*:1]
2112,phenyl carbamate,O=C(N([*:1]))Oc1ccccc([*:1])1,O=C(N[*:1])Oc1ccccc1[*:1]
2113,O-(methylaminocarbonyl)oxime,[CX4]NC(=O)ON=C,CNC(=O)ON=C
2114,dimethylcarbamate,CN(C)C(=O)O([*:1]),CN(C)C(=O)O[*:1]
2115,barbiturates,*C1(*)[#6](=O)-[#7]-[#6](=O)-[#7]-[#6]1=O,*C1(*)C(=O)NC(=O)NC1=O
2116,4-Hydroxycoumarin,[OH1]C1=CC(=O)Oc2[cH][cH][cH][cH]c12,O=C1C=C([OH])c2[cH][cH][cH][cH]c2O1
2117,Phenothiazine,*-[#7]-1-c2ccccc2-[#16]-c2ccccc-12,*N1c2ccccc2Sc2ccccc21
2118,1-carboximidoylpiperazine,[NR1X3]1[CX4R1][CX4R1][NX3R1]([CX3]=[NX2])[CX4R1][CX4R1]1,N=CN1CCNCC1
2119,phenylpiperazine,[NR1X3]1[CX4R1][CX4R1][NX3R1](c2ccccc2)[CX4R1][CX4R1]1,C1CN(c2ccccc2)CCN1
2120,"2,4-dichloro-benzene-1,3-dicarbonitrile",N#Cc1c([*:1])c([*:1])c(Cl)c(C#N)c1Cl,N#Cc1c(Cl)c(C#N)c([*:1])c([*:1])c1Cl
2121,R1 - Reactive alkyl halides,"[Br,Cl,I][CX4;CH,CH2]",*C
2122,R2 - Acid halides,"[S,C](=[O,S])[F,Br,Cl,I]",**=*
2123,R3 - Carbazides,O=CN=[N+]=[N-],[N-]=[N+]=NC=O
2124,R4 - Sulphate esters,"COS(=O)O[C,c]",*OS(=O)OC
2125,R5 - Sulphonates,"COS(=O)(=O)[C,c]",*S(=O)(=O)OC
2126,R6 - Acid anhydrides,C(=O)OC(=O),O=COC=O
2127,R7 - Peroxides,OO,OO
2128,R8 - Pentafluorophenyl esters,C(=O)Oc1c(F)c(F)c(F)c(F)c1(F),O=COc1c(F)c(F)c(F)c(F)c1F
2129,R9 - Paranitrophenyl esters,C(=O)Oc1ccc(N(=O)=O)cc1,O=COc1ccc(N(=O)=O)cc1
2130,R10 - Esters of HOBT (Hydroxybenzotriazole),C(=O)Onnn,nnnOC=O
2131,R11 - Isocyanates & Isothiocyanantes,"N=C=[S,O]",*=C=N
2132,R12 - Triflates,OS(=O)(=O)C(F)(F)F,OS(=O)(=O)C(F)(F)F
2133,R13 - Lawesson's reagent and derivatives,P(=S)(S)S,SP(S)=S
2134,R14 - Phosphoramides,NP(=O)(N)N,NP(N)(N)=O
2135,R15 - Aromatic azides,cN=[N+]=[N-],cN=[N+]=[N-]
2136,R16 - beta carbonyl quaternary Nitrogen,"C(=O)C[N+,n+]",*CC=O
2137,R17 - Acylhydrazide,[N;R0][N;R0]C(=O),NNC=O
2138,"R18 - Quaternary C,Cl,I,P or S","[C+,Cl+,I+,P+,S+]",*
2139,R19 - Phosphoranes,C=P,C=P
2140,R20 - Chloramidines,[Cl]C([C&R0])=N,CC(=N)Cl
2141,R21 - Nitroso,[N&D2](=O),N=O
2142,R22 - P/S Halides,"[P,S][Cl,Br,F,I]",**
2143,R23 - Carbodiumide,N=C=N,N=C=N
2144,R24 - Isonitrile,[N+]#[C-],[C-]#[NH+]
2145,R25 - Triacyloximes,C(=O)N(C(=O))OC(=O),O=CON(C=O)C=O
2146,R26 - Cyanohydrins,N#CC[OH],N#CC[OH]
2147,R27 - Acyl cyanides,N#CC(=O),N#CC=O
2148,R28 - Sulfonyl cyanides,S(=O)(=O)C#N,N#CS(=O)=O
2149,R29 - Cyanophosphonates,P(OCC)(OCC)(=O)C#N,CCOP(=O)(C#N)OCC
2150,R30 - Azocyanamides,[N;R0]=[N;R0]C#N,N#CN=N
2151,R31 - Azoalkanals,[N;R0]=[N;R0]CC=O,N=NCC=O
2152,I1 - Aliphatic methylene chains 7 or more long,[CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0],CCCCCCC
2153,I2 - Compounds with 4 or more acidic groups,"[C,S,P](=O)[OH].[C,S,P](=O)[OH].[C,S,P](=O)[OH].[C,S,P](=O)[OH]",O=*[OH].O=*[OH].O=*[OH].O=*[OH]
2154,I3 - Crown ethers,[O;R1][C;R1][C;R1][O;R1][C;R1][C;R1][O;R1],OCCOCCO
2155,I4 - Disulphides,SS,SS
2156,I5 - Thiols,[SH],[SH]
2157,"I6 - Epoxides, Thioepoxides, Aziridines","C1[O,S,N]C1",*1CC1
2158,"I7 - 2,4,5 trihydroxyphenyl",c([OH])c([OH])c([OH]),[OH]cc([OH])c[OH]
2159,"I8 - 2,3,4 trihydroxyphenyl",c([OH])c([OH])cc([OH]),[OH]ccc([OH])c[OH]
2160,I9 - Hydrazothiourea,N=NC(=S)N,NC(=S)N=N
2161,I10 - Thiocyanate,SC#N,N#CS
2162,I11 - Benzylic quaternary Nitrogen,cC[N+],cC[N+]
2163,I12 - Thioesters,"C[O,S;R0][C;R0](=S)",C*C=S
2164,I13 - Cyanamides,N[CH2]C#N,N[CH2]C#N
2165,I14 - Four membered lactones,C1(=O)OCC1,O=C1CCO1
2166,I15 - Di and Triphosphates,P(=O)([OH])OP(=O)[OH],O=P([OH])OP(=O)[OH]
2167,I16 - Betalactams,N1CCC1=O,O=C1CCN1
2168,N1 - Quinones,O=C1[#6]~[#6]C(=O)[#6]~[#6]1,O=C1C~CC(=O)C~C1
2169,N2 - Polyenes,C=CC=CC=CC=C,C=CC=CC=CC=C
2170,N3 - Saponin derivatives,O1CCCCC1OC2CCC3CCCCC3C2,C1CCC(OC2CCC3CCCCC3C2)OC1
2171,N4 - Cytochalasin derivatives,O=C1NCC2CCCCC21,O=C1NCC2CCCCC21
2172,N5 - Cycloheximide derivatives,O=C1CCCC(N1)=O,O=C1CCCC(=O)N1
2173,N6 - Monensin derivatives,O1CCCCC1C2CCCO2,C1CCC(C2CCCO2)OC1
2174,N7 - Cyanidin derivatives,[OH]c1cc([OH])cc2[O+]=C(C([OH])=Cc21)c3cc([OH])c([OH])cc3,[OH]C1=Cc2c([OH])cc([OH])cc2[O+]=C1c1ccc([OH])c([OH])c1
2175,N8 - Squalestatin derivatives,C12OCCC(O1)CC2,C1CC2CCC(O1)O2
2176,"A1 - e.g., carboxylic acid","[OH1][P,C,S](=O)",O=*[OH]
2177,"A2 - e.g.,imide","[NH1]([P,S]=O)([P,S]=O)",O=*[NH]*=O
2178,A4,[OH1]C1=NC=NO1,[OH]C1=NC=NO1
2179,A5,[NH1]1C=NOS1=O,O=S1[NH]C=NO1
2180,A6,[OH1]C1=NC(=O)CC1=O,O=C1CC(=O)C([OH])=N1
2181,A7,[OH1]C1NC(=O)C(=O)C1,O=C1CC([OH])NC1=O
2182,A8,[nH1]1ncoc1=O,O=c1[nH]nco1
2183,A9,[OH1]C1=NN=CO1,[OH]C1=NN=CO1
2184,A10,[nH1]1[nH]cnc1=O,O=c1nc[nH][nH]1
2185,A11,[OH1]C1=N[NH1]C=N1,[OH]C1=N[NH]C=N1
2186,A12,[OH1]C1=NOC=C1,[OH]C1=NOC=C1
2187,A13,[nH1]1occc1=O,O=c1cco[nH]1
2188,A14,[OH1]c1oncc1,[OH]c1ccno1
2189,A15,[nH1]1ccc(=O)o1,O=c1cc[nH]o1
2190,A16 - tetrazole,[nH1]nnn,nnn[nH]
2191,A17,[nH1](n)nn,nn[nH]n
2192,A18,[OH1]C1=NC(=O)NO1,O=C1NOC([OH])=N1
2193,A19,[OH1]C1=NC(=O)ON1,O=C1N=C([OH])NO1
2194,A20,[nH1]1cnnc1C(F)(F)F,FC(F)(F)c1nnc[nH]1
2195,A21,[nH1]1cnc(n1)C(F)(F)F,FC(F)(F)c1nc[nH]n1
2196,A22,[nH1]1C(=O)CC(=O)O1,O=C1CC(=O)O[nH]1
2197,A23,[OH1]C1=CC(=O)NO1,O=C1C=C([OH])ON1
2198,A24,[OH1]C1=CC(=O)ON1,O=C1C=C([OH])NO1
2199,A25 - benzosulphimide,[NH1]1C(=O)c2ccccc2S1(=O)=O,O=C1[NH]S(=O)(=O)c2ccccc21
2200,A26,[OH1]C1=NS(=O)(=O)c2ccccc21,O=S1(=O)N=C([OH])c2ccccc21
2201,A27,[OH1]C1=NC(=O)c2ccccc21,O=C1N=C([OH])c2ccccc21
2202,A28,[OH1]C1=COC=CC1=O,O=C1C=COC=C1[OH]
2203,A29,[OH1]C1=NSN=C1,[OH]C1=NSN=C1
2204,A30 - hyroxamic acid,[OH1]NC(=O),O=CN[OH]
2205,A31 - trifluoromethyl sulphonamide,[NH]S(=O)(=O)C(F)(F)F,[NH]S(=O)(=O)C(F)(F)F
2206,A32 - aryl sulphonamide,[NH](c)S(=O)=O,c[NH]S(=O)=O
2207,A33 - phenol,"[OH1]c1c[c,n]ccc1",[OH]c1c*ccc1
2208,B1 - primary amine,[NH2][CX4],C[NH2]
2209,B2 - secondary amine,[NH]([CX4])[CX4],C[NH]C
2210,B3 - tertiary amine,[NX3]([CX4])([CX4])[CX4],CN(C)C
2211,B4SUB,"[C,c](=N)N",N*=N
2212,B5EXC,"[C,c](=N)N[C,S](=O)",N=*N*=O
2213,B6,"[$([C,c](=N)N);!$([C,c](=N)N[C,S](=O))]",*
2214,B7EXC,n(:c)(:c):a,*n(c)c
2215,B7,[nH0;!$(n-C);!$(n(:c)(:c):a)]1ccccc1,c1ccncc1
2216,B8EXC,"[N,n;+1]",*
2217,B9,"[$([NH2]!:c),$([NH1]([CX4])!:c),$([NH0]([CX4])([CX4])!:c)]",*
2218,E1 - alkyl and aryl ketones and aldehydes,"[C;H1](=[O,S])[C,c]",*C=*
2219,"E2 - e.g., carboxylic esters","[C,P;H1](=[O,S])[O,S]",**=*
2220,"E3 - e.g., carbonates","[C](=O)([C,c,O,S])[C,c,O,S]",*C(*)=O
2221,E4EXC,C(=O)[OH1],O=C[OH]
2222,E5EXC,C(=O)[SH1],O=C[SH]
2223,E6,"C(=[O,S])(N)Oc",*=C(N)Oc
2224,"E7 - e.g., aryl carbamates","C1(=O)NS(=O)(=O)[C,c]=,:[C,c]1",O=C1*=*S(=O)(=O)N1
2225,E8SUB,"P(=O)[O,S]",*P=O
2226,E9EXC,P[OH1],[OH]P
2227,E10,"[$(P(=O)[O,S]);!$(P[OH1])]",*
2228,E11,c(=O)(~c)~c,c~c(~c)=O
2229,E12EXC,"[$(c1(=O)ccn([C,c])cc1),$(c1(=O)n([C,c])cccc1)]",*
2230,E12,"[$(c(=O)(~c)~c);!$([$(c1(=O)ccn([C,c])cc1),$(c1(=O)n([C,c])cccc1)])]",*
2231,E13 - imides,C(=O)-N-C=O,O=CNC=O
2232,N1 - pimary amines,[NX3H2][CX4],C[NH2]
2233,N2 - secondary amines,[NX3H]([CX4])[CX4],C[NH]C
2234,N4EXC,"N=[O,C,N,S]",*=N
2235,N5EXC,"N-[C,c,N]=[C,c,N,n,O,S]",*=*N
2236,N6,"[OH1][C,c,N;!$(C=O)]",*[OH]
2237,N7EXC,[OH1]C=C,C=C[OH]
2238,N8EXC,"[OH1]NC=[O,S]",*=CN[OH]
2239,N9,"[$([NX3H2]!:c),$([NX3H1]([CX4])!:c),$([NX3H0]([CX4])([CX4])!:c)]",*
2240,NUC,"[$([NH2][CX4]),$([NH]([CX4])[CX4]),$([OH1][C,c,N;!$(C=O)]),$([$([NH2]!:c),$([NH1]([CX4])!:c),$([NH0]([CX4])([CX4])!:c)]);!$(N=[O,C,N,S]);!$(N-[C,c,N]=[C,c,N,n,O,S]);!$([OH1]C=C);!$([OH1]NC=[O,S])]",*
2241,> 2 ester groups,"C(=O)O[C,H1].C(=O)O[C,H1].C(=O)O[C,H1]",*OC=O.*OC=O.*OC=O
2242,2-halo pyridine,"n1c([F,Cl,Br,I])cccc1",*c1ccccn1
2243,Acid halide,"C(=O)[Cl,Br,I,F]",*C=O
2244,Acyclic C=C-O,C=[C!r]O,C=CO
2245,Acyl cyanide,N#CC(=O),N#CC=O
2246,Acyl hydrazine,C(=O)N[NH2],[NH2]NC=O
2247,Aliphatic long chain,[R0;D2][R0;D2][R0;D2][R0;D2],****
2248,Aniline,c1cc([NH2])ccc1,[NH2]c1ccccc1
2249,Azepane,[CH2R1]1N[CH2R1][CH2R1][CH2R1][CH2R1][CH2R1]1,[CH2]1[CH2][CH2][CH2]N[CH2][CH2]1
2250,Azido group,N=[N+]=[N-],[N-]=[N+]=N
2251,Azo group,N=N,N=N
2252,Azocane,[CH2R1]1N[CH2R1][CH2R1][CH2R1][CH2R1][CH2R1][CH2R1]1,[CH2]1[CH2][CH2][CH2]N[CH2][CH2][CH2]1
2253,Benzidine,"[cR2]1[cR2][cR2]([Nv3X3,Nv4X4])[cR2][cR2][cR2]1[cR2]2[cR2][cR2][cR2]([Nv3X3,Nv4X4])[cR2][cR2]2",*c1ccc(c2ccc(*)cc2)cc1
2254,Betaketo/anhydride,"[C,c](=O)[CX4,CR0X3,O][C,c](=O)",O=***=O
2255,Biotin analogue,C12C(NC(N1)=O)CSC2,O=C1NC2CSCC2N1
2256,Carbo cation/anion,"[C+,c+,C-,c-]",*
2257,Catechol,"c1c([OH])c([OH,NH2,NH])ccc1",*c1ccccc1[OH]
2258,Charged oxygen or sulfur atoms,"[O+,o+,S+,s+]",*
2259,Chinone (1),"C1(=[O,N])C=CC(=[O,N])C=C1",*=C1C=CC(=*)C=C1
2260,Chinone (2),"C1(=[O,N])C(=[O,N])C=CC=C1",*=C1C=CC=CC1=*
2261,Conjugated nitrile group,C=[C!r]C#N,C=CC#N
2262,Crown ether,"[OR2,NR2]@[CR2]@[CR2]@[OR2,NR2]@[CR2]@[CR2]@[OR2,NR2]",*~C~C~*~C~C~*
2263,Cumarine,c1ccc2c(c1)ccc(=O)o2,O=c1ccc2ccccc2o1
2264,Cyanamide,N[CH2]C#N,N[CH2]C#N
2265,Cyanate/aminonitrile/thiocyanate,"[N,O,S]C#N",*C#N
2266,Cyanohydrins,N#CC[OH],N#CC[OH]
2267,Cycloheptane (1),[CR1]1[CR1][CR1][CR1][CR1][CR1][CR1]1,C1CCCCCC1
2268,Cycloheptane (2),[CR1]1[CR1][CR1]cc[CR1][CR1]1,C1CCccCC1
2269,Cyclooctane (1),[CR1]1[CR1][CR1][CR1][CR1][CR1][CR1][CR1]1,C1CCCCCCC1
2270,Cyclooctane,[CR1]1[CR1][CR1]cc[CR1][CR1][CR1]1,C1CCCccCC1
2271,Diaminobenzene (1),"[cR2]1[cR2]c([N+R0,NX3R0,nX3R0])c([N+R0,NX3R0,nX3R0])[cR2][cR2]1",*c1ccccc1*
2272,Diaminobenzene (2),"[cR2]1[cR2]c([N+R0,NX3R0,nX3R0])[cR2]c([N+R0,NX3R0,nX3R0])[cR2]1",*c1cccc(*)c1
2273,Diaminobenzene (3),"[cR2]1[cR2]c([N+R0,NX3R0,nX3R0])[cR2][cR2]c1([N+R0,NX3R0,nX3R0])",*c1ccc(*)cc1
2274,Diazo group,[N!R]=[N!R],N=N
2275,Diketo group,"[C,c](=O)[C,c](=O)",O=**=O
2276,Disulphide,SS,SS
2277,Enamine,[CX3R0][NX3R0],CN
2278,Ester of HOBT,C(=O)Onnn,nnnOC=O
2279,Four member lactones,C1(=O)OCC1,O=C1CCO1
2280,Halogenated ring (1),"c1cc([Cl,Br,I,F])cc([Cl,Br,I,F])c1[Cl,Br,I,F]",*c1ccc(*)c(*)c1
2281,Halogenated ring (2),"c1ccc([Cl,Br,I,F])c([Cl,Br,I,F])c1[Cl,Br,I,F]",*c1cccc(*)c1*
2282,Heavy metal,"[Hg,Fe,As,Sb,Zn,Se,se,Te,B,Si]",*
2283,Het-c-het not in ring,"[NX3R0,NX4R0,OR0,SX2R0][CX4][NX3R0,NX4R0,OR0,SX2R0]",*C*
2284,Hydantoin,C1NC(=O)NC(=O)1,O=C1CNC(=O)N1
2285,Hydroxamic acid,C(=O)N[OH],O=CN[OH]
2286,Imine,C=[N!R],C=N
2287,Isolated alkene,"[$([CH2]),$([CH][CX4]),$(C([CX4])[CX4])]=[$([CH2]),$([CH][CX4]),$(C([CX4])[CX4])]",*=*
2288,Ketene,C=C=O,C=C=O
2289,"Methylidene-1,3-dithiole",S1C=CSC1=S,S=C1SC=CS1
2290,Michael acceptor (1),"C=!@CC=[O,S]",*=CC=C
2291,Michael acceptor (2),"[$([CH]),$(CC)]#CC(=O)[C,c]",*C(=O)C#*
2292,Michael acceptor (3),"[$([CH]),$(CC)]#CS(=O)(=O)[C,c]",*S(=O)(=O)C#*
2293,Michael acceptor (4),C=C(C=O)C=O,C=C(C=O)C=O
2294,Michael acceptor (5),"[$([CH]),$(CC)]#CC(=O)O[C,c]",*OC(=O)C#*
2295,N oxide,"[NX4,nX3][OX1]",*O
2296,"N-acyl-2-amino-5-mercapto-1,3,4-thiadiazole",s1c(S)nnc1NC=O,O=CNc1nnc(S)s1
2297,N-c-halo,"NC[F,Cl,Br,I]",*CN
2298,N-halo,"[NX3,NX4][F,Cl,Br,I]",**
2299,N-hydroxylpyridine,n[OH],n[OH]
2300,Nitro group,"[$([NX3](=O)=O),$([NX3+](=O)[O-])]",*
2301,N-nitroso,[#7]-N=O,NN=O
2302,Oxime (1),"[C,c]=N[OH]",*=N[OH]
2303,Oxime (2),"[C,c]=NOC=O",*=NOC=O
2304,Oxygen-nitrogen single bond,"[OR0,NR0][OR0,NR0]",**
2305,Perfluorinated chain,[CX4](F)(F)[CX4](F)F,FC(F)C(F)F
2306,Peroxide,OO,OO
2307,Phenol ester,c1ccccc1OC(=O)[#6],CC(=O)Oc1ccccc1
2308,Phenyl carbonate,c1ccccc1OC(=O)O,OC(=O)Oc1ccccc1
2309,Phosphor,P,P
2310,Phthalimide,"[cR,CR]~C(=O)NC(=O)~[cR,CR]",*~C(=O)NC(~*)=O
2311,Polycyclic aromatic hydrocarbon (1),"a1aa2a3a(a1)[a,A]=,:[a,A]-,:[a,A]=,:[a,A]3A=AA2",*1*=**2:*3:*1:*:*:*:*:3:*=**=2
2312,Polycyclic aromatichydrocarbon (2),a21aa3a(aa1aaaa2)aaaa3,*1:*:*:*2:*:*3:*:*:*:*:*:3:*:*:2:*:1
2313,Polycyclic aromatichydrocarbon (3),a31a(a2a(aa1)aaaa2)aaaa3,*1:*:*:*2:*(:*:1):*:*:*1:*:*:*:*:*:1:2
2314,Polyene,[CR0]=[CR0][CR0]=[CR0],C=CC=C
2315,Quaternary nitrogen (1),"[s,S,c,C,n,N,o,O]~[nX3+,NX4+](~[s,S,c,C,n,N])~[s,S,c,C,n,N]",*~*(~*)~*
2316,Quaternary nitrogen (2),"[s,S,c,C,n,N,o,O]~[n+,N+](~[s,S,c,C,n,N,o,O])(~[s,S,c,C,n,N,o,O])~[s,S,c,C,n,N,o,O]",*~*(~*)(~*)~*
2317,Quaternary nitrogen (3),[*]=[N+]=[*],*=[N+]=*
2318,Saponine derivative,O1CCCCC1OC2CCC3CCCCC3C2,C1CCC(OC2CCC3CCCCC3C2)OC1
2319,Silicon halogen,"[Si][F,Cl,Br,I]",*[Si]
2320,Stilbene,c1ccccc1C=Cc2ccccc2,C(=Cc1ccccc1)c1ccccc1
2321,Sulfinic acid,"[SX3](=O)[O-,OH]",*S=O
2322,Sulfonic acid,"[C,c]S(=O)(=O)O[C,c]",*OS(*)(=O)=O
2323,Sulfonyl cyanide,S(=O)(=O)C#N,N#CS(=O)=O
2324,Sulfur oxygen single bond,[SX2]O,OS
2325,Sulphate,OS(=O)(=O)[O-],OS(=O)(=O)[O-]
2326,Sulphur nitrogen single bond,[SX2H0][N],NS
2327,Thiobenzothiazole (1),c12ccccc1(SC(S)=N2),SC1=Nc2ccccc2S1
2328,Thiobenzothiazole (2),c12ccccc1(SC(=S)N2),S=C1Nc2ccccc2S1
2329,Thiocarbonyl group,"[C,c]=S",*=S
2330,Thiol (1),[S-],[SH-]
2331,Thiol (2),[SH],[SH]
2332,Three-membered heterocycle,"*1[O,S,N]*1",*1**1
2333,Triflate,OS(=O)(=O)C(F)(F)F,OS(=O)(=O)C(F)(F)F
2334,Triphenyl methylsilyl,"[SiR0,CR0](c1ccccc1)(c2ccccc2)(c3ccccc3)",c1ccc(*(c2ccccc2)c2ccccc2)cc1
2335,Triple bond,C#C,C#C
2336,Aromatic NO2,"[$([NX3](=O)=O),$([NX3+](=O)[O-])]-c(:*):*",*c(:*):*
2337,Deuterium,[2H],[2HH]
2338,C13,[13#6],[13CH4]
2339,2-Chloropyridine,n1c(cccc1)Cl,Clc1ccccn1
2340,"Si,B,Se atoms","[Si,B,Se]",*
2341,Hetero imides,[!#6]-[CH2]-N1C(=O)CCC(=O)1,*CN1C(=O)CCC1=O
2342,Poly ethers,O[CH2][CH2]O-!@[CH2][CH2]O,O[CH2][CH2]O[CH2][CH2]O
2343,Acyclic imines,"C-!@[NX2]=[C!R,#1]-C",C*=NC
2344,Alkyl esters of S or P,"[S,P](=O)OC",CO*=O
2345,Ugly P compounds,"P(=[O,S])[C,N]([C,N])[C,N]",**(*)P=*
2346,"Acyclic N-,=N and not N bound to carbonyl or sulfone","[N;!$(N-[C,S]=*)]-,=;!@[N;!$(N-[C,S]=*)]",NN
2347,Acyclic N-C-N,N-!@[CX4]-!@N,NCN
2348,Acyclic N-S,N-!@[SX2]-*,*SN
2349,"1,2-Dicarbonyl not in ring",O=[CX3]-!@[CX3]=O,O=CC=O
2350,"Carbamate, t-BOC protected",NC(OC([CH3])([CH3])[CH3])=O,[CH3]C([CH3])([CH3])OC(N)=O
2351,"Carbamate, Cbz protected",NC(O[CH2]c1ccccc1)=O,NC(=O)O[CH2]c1ccccc1
2352,Carbamate include di-substitued N,OC(=O)-!@[NX3],NC(O)=O
2353,Acyl halide,"O=C-[F,Cl,Br,I]",*C=O
2354,Alpha halo carbonyl,"O=C-C-[F,Cl,Br,I]",*CC=O
2355,Sufonyl halide,"S(=O)(=O)-[F,Cl,Br,I]",*[SH](=O)=O
2356,N:C-SCH2 groups,[ND1]=C-!@[SX2]-[CH2D2],[CH2]SC=N
2357,26,N-C(=S)-N,NC(N)=S
2358,Terminal vinyl,[CH2D1]=[CD2]-!@*,*C=C
2359,28,S=P~*,*~P=S
2360,Thio cyanates,S-C#N,N#CS
2361,Thionyl,[Sv4](=O)(-!@[!#1])-!@[!#1],*S(*)=O
2362,N-Haloamines,"N-[F,Cl,Br,I]",*N
2363,N-C-Hal or cyano methyl,"N-C-[F,Cl,Br,I,$(C#N)]",*CN
2364,Alpha beta-unsaturated ketones; center of Michael reactivity,"[$(C#N),$(N(~O)~O),$(C=O),$(S(=O)=O),$(C(F)(F)F),Cl][C!H0]=[C!H0]",*C=C
2365,Aliphatic ketone not ring and not di-carbonyl,[C;!$(C=*)][C!R](=O)[CH2D2],CC([CH2])=O
2366,"Aliphatic ester, not lactones",C[C!R](=O)[O!R][CH2D2],CC(=O)O[CH2]
2367,"Long aliphatic chain, 6+",[CH2][CH2][CH2]-!@[CH2][CH2][CH2],[CH2][CH2][CH2][CH2][CH2][CH2]
2368,Acyclic C=N-H,[NH1X2]=[C!R;!$(C(-N)(=[NH1])-N)],C=N
2369,Acyclic no not nitro,O-!@[N;!$(N(=O)=O);!$([N+](=O)[O-])],NO
2370,42,S-S,SS
2371,43,O~O,O~O
2372,Aziridine-like N in 3-membered ring,N~1~*~*1,*1~*~N~1
2373,Aryl iodide,I-c:*,*:cI
2374,Aryl bromide,Br-c:*,*:cBr
2375,Multiple aromatic rings,a1aaa2a(a1)aaa(a2):a,*:*1:*:*:*2:*:*:*:*:*:2:*:1
2376,S/PO3 groups,"[P,S](~O)(~O)~O",O~*(~O)~O
2377,Adamantyl,C12CC3CC(C1)CC(C2)C3,C1C2CC3CC1CC(C2)C3
2378,Too many cyano groups (>1),C#N.C#N,C#N.C#N
2379,Too many COOH groups (>1),[CX3](=O)[OH1].[CX3](=O)[OH1],O=C[OH].O=C[OH]
2380,Amino acid,[NH2][CX4]C(=O)O,[NH2]CC(O)=O
2381,Chlorates,Cl~O,O~Cl
2382,High halogen content (>3),"[F,Cl,Br,I].[F,Cl,Br,I].[F,Cl,Br,I].[F,Cl,Br,I]",*.*.*.*
2383,Filter1_2_halo_ether,"[Cl,Br,I][CX4][CX4][$([O,S,N]*),Cl,Br,I]",*CC*
2384,Filter2_acyl_phosphyl_sulfonyl_halide,"[C,S,P](=O)[F,Cl,Br,I]",**=O
2385,Filter3_allyl_halide,"[F,Cl,Br,I][CX4]C=C",*CC=C
2386,Filter4_alpha_halo_carbonyl,"[Br,Cl,I][C!H0]C=[O,S]",*CC=*
2387,Filter5_azo,"[!#7,#1]~[NX2R0]=[NX2R0]~[!#7,#1]",*~N=N~*
2388,Filter6_benzyl_halide,"[Br,Cl,I][CX4]c",*Cc
2389,Filter7_diazo,[!#7]~[NX2]~[NX1],*~N~N
2390,Filter8_thio_isocyanat_diimin,"N=C=[N,O,P,S]",*=C=N
2391,Filter9_metal,"[!#1!#6!#7!#8!#9!#15!#16!#17]~[*,#1]",*~*
2392,Filter10_Terminal_vinyl,"[CH2]=[CH][N,O,P,S;R0]",*[CH]=C
2393,Filter11_nitrosamin,[NR0]~[NX2]~[OX1],N~N~O
2394,Filter12_nitroso,"[*,#1]~[NX2]~[OX1]",*~N~O
2395,Filter13_PS_double_bond,"S=P~[*,#1]",*~P=S
2396,Filter14_thio_oxopyrylium_salt,"c1ccc[s,o;X2]c1",*1ccccc1
2397,Filter15_thiosulfate,[SX4](~S)(~O)(~O)~*,*~S(~O)(~O)~S
2398,Filter16_trialkyl_phosphin,[PX3]([#6])([#6])[#6],CP(C)C
2399,Filter17_trialkyl_phosphin2,[PX4](~[!O!S])([#6])([#6])[#6],*~P(C)(C)C
2400,Filter18_oxime_ester,"[!#7,#1]C=NO[C,S,P](=O)*",*C=NO*(*)=O
2401,Filter19_hydroxyimide_ester,O=C[NX3](C=O)OC(=O)*,*C(=O)ON(C=O)C=O
2402,Filter20_hydrazine,[Nv3X3][Nv3X3!H0],NN
2403,Filter21_cyanhydrin,[NX1]#C[CX4][OH],N#CC[OH]
2404,Filter22_sulfonium_salt,*[SX3](*)*,*S(*)*
2405,Filter23_ortho_quinone,C1(C=CC=CC1=O)=O,O=C1C=CC=CC1=O
2406,Filter24_react_imide,"*C([F,Cl,Br,I,$(OS(=O)(=O)*)])=[NX2]*",*N=C(*)*
2407,Filter25_sulfonyl_halide,"*S(=O)(=O)[F,Cl,Br,I]",*S(*)(=O)=O
2408,Filter26_alkyl_halide,"AA[CH2][F,Cl,Br,I,$(OS(=O)(=O)*)]",**[CH2]*
2409,Filter27_anhydride,"*[C,S](=O)O[C,S](=O)*",**(=O)O*(*)=O
2410,Filter28_halo_pyrimidine,"c1nc(ncc1)[Br,I]",*c1ncccn1
2411,Filter29_thioester,"CC(=[OX1,SX1,NH])[SX2][*,#1]",*SC(=*)C
2412,Filter30_beta_halo_carbonyl,"[#6,#1]C(=O)CC[Br,I]",*CCC(*)=O
2413,Filter31_SO_bond,"[*,#1][SX2R0]O[*,#1]",*OS*
2414,Filter32_OO_bond,"[*,#1][OR0]O[*,#1]",*OO*
2415,Filter33_C10_alkyl,[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2],[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
2416,Filter34_isotope,"[2#1,3#1,13C,14C,15N,125I,23F,22Na,32P,33P,35S,45Ca,57Co,103Ru,141Ce]",*
2417,Filter35_PP_bond,P-P,PP
2418,Filter36_SS_double_bond,S=S,S=S
2419,Filter37_silicate,[Si]~O,O~[SiH4]
2420,Filter38_aldehyde,O=[CH]*,*[CH]=O
2421,Filter39_imine,C[CR0]=[NR0][*!O],*N=CC
2422,Filter40_epoxide_aziridine,"C1C[N,S,O]1",*1CC1
2423,Filter41_12_dicarbonyl,*C(=O)C(=O)*,*C(=O)C(*)=O
2424,Filter42_12_dicarbonyl_tautomer,[*!$(C[OH])]=C([OH])C(=O)*,*C(=O)C(=*)[OH]
2425,Filter43_michael_acceptor_sp1,C#CC=O,C#CC=O
2426,Filter44_michael_acceptor2,"[#6,#1,OH0][C!$(C1(=O)C=CC(=O)C=C1)](=O)C=[C!$(C[Nv3X3,OH])]",*C(=O)C=C
2427,Filter45_allyl_halide2,"[Br,Cl,I][CX4]C=[C,N,P]",*CC=*
2428,Filter46_nhalide,"N[F,Cl,Br,I]",*N
2429,Filter47_SO2F,O=S(=O)(*)F,*S(=O)(=O)F
2430,Filter48_FOSO,O=S(*)OF,*S(=O)OF
2431,Filter49_halogen,"[*,#1]~[F,Cl,Br,I]~[*,#1]",*~*~*
2432,Filter50_grignard,"C[Mg][F,Cl,Br,I]",*[Mg]C
2433,Filter51_PN3,N[PX3](N)N,NP(N)N
2434,Filter52_NC_haloamine,"NC[F,Cl,Br,I]",*CN
2435,Filter53_para_quinones,O=C1C=CC(=O)C=C1,O=C1C=CC(=O)C=C1
2436,Filter56_SS_bond,S-S,SS
2437,Filter57_polyphenol1,Oc1cc(O)cc(O)c1,Oc1cc(O)cc(O)c1
2438,Filter58_polyphenol2,Oc1c(O)cc(O)cc1,Oc1ccc(O)c(O)c1
2439,Filter59_phoshorous_ylide,C=P,C=P
2440,Filter60_Acyclic_N-S,N!@[SX2],N~S
2441,Filter61_phosphor_halide_and_P_S_bond,"[#15]~[F,Cl,Br,I,#16]",*~P
2442,Filter62_oxo_thio_halide,"[O,S]~[Cl,Br,I]",*~*
2443,Filter63_polyaromatic,a1aaaa2ccc3ccccc3c12,*1:*:*c2*(:*:1)ccc1ccccc12
2444,Filter64_halo_ketone_sulfone,"[#6][C,S](=[O,S])C[F,Cl,Br,I]",*C*(=*)C
2445,Filter65_alkyl_sulfonate,"[#6][P,S](~[OX1])(~[OX1])O[C!H0]",CO*(C)(~O)~O
2446,Filter66_C4_perfluoralkyl,C(F)(F)C(F)(F)C(F)(F)C(F)(F),FC(F)C(F)(F)C(F)(F)C(F)F
2447,Filter67_S_or_O_C_triplebond_N,"[O,S]C#N",*C#N
2448,Filter68_anthracene_acridine,a1aaac2cc3ccccc3cc12,*1:*:*c2cc3ccccc3cc2*:1
2449,Filter69_thio_carbonate,"[O,S]C(=[O,S])[O,S]",*C(*)=*
2450,Filter70_AlkylCN2,*(C#N)C#N,N#C*C#N
2451,Filter71_thio_anhydride,"*C(=[O,S])[O,S]C(=[O,S])*",*C(=*)*C(*)=*
2452,Filter72_hydrated_di_ketone,C(=O)C([OH])[OH],O=CC([OH])[OH]
2453,Filter73_thio_ketone,CC(=S)C,CC(C)=S
2454,Filter74_thiol,*[SX2H],*[SH]
2455,Filter75_alkyl_Br_I,"[C!H0][Br,I]",*C
2456,Filter76_S_ester,CC(=S)O,CC(O)=S
2457,Filter77_alkyl_NO2,"[*!#7]~[#6]-,=CN(~O)(~O)",*~CCN(~O)~O
2458,Filter78_bicyclic_Imide,*~@C1C(=O)NC(=O)C(~@*)1,*~C1C(~*)C(=O)NC1=O
2459,Filter79_maleimide,[CH]1C(=O)NC(=O)[CH]=1,O=C1[CH]=[CH]C(=O)N1
2460,Filter80_Thioepoxide_aziridone,"[N,S]1[C,N,S][C,N,S]1",*1**1
2461,Filter81_Thiocarbamate,"S!@C(=!@[O,S])!@[#7]",*=C(~N)~S
2462,Filter82_pyridinium,"[c,n]1[c,n][c,n][c,n][c,n]n(C)1",Cn1*:*:*:*:*1
2463,Filter83_per_halo_chain,"[F,Cl,Br,I]C-,=;!@C([F,Cl,Br,I])-,=;!@C([F,Cl,Br,I])",*CC(*)C*
2464,Filter84_nitrogen_mustard,"[N,P,Se,S][C!H0]C[Br,Cl,I]",*CC*
2465,Filter85_keto_acrylonitrile,*C(=O)C(=!@[C!H0])C#N,*C(=O)C(=C)C#N
2466,Filter86_cyanamide,N#C[#7!$(N(C#N)=C(N)NC)],NC#N
2467,Filter87_crowns,"[N,O,S]-@[#6!$(*(~@*)(~@*)~@*)]@[#6!$(*(~@*)(~@*)~@*)]-@[N,O,S]-@[#6!$(*(~@*)(~@*)~@*)]@[#6!$(*(~@*)(~@*)~@*)]-@[O,N]-@[#6!$(*(~@*)(~@*)~@*)]@[#6!$(*(~@*)(~@*)~@*)]-@[N,O,S]-@C",*C~C*C~C*C~C*C
2468,Filter88_ene_sulfone,[C!H0]=CS(=O)(=O)*,*S(=O)(=O)C=C
2469,Filter89_hydroxylamine,"[*!$(C=O)]!@N!@O[*,#1]",*~N~O*
2470,Filter90_N_double_bond_S,N=!@S,N=S
2471,Filter92_trityl,*(c1ccccc1)(c1ccccc1)(c1ccccc1),c1ccc(*(c2ccccc2)c2ccccc2)cc1
2472,Filter93_acetyl_urea,C(=O)!@N!@C(=O)[#7],NC(=O)~N~C=O
2473,Filter94_2_halo_pyridine,"c1nc(ccc1)[Br,I,Cl,F]",*c1ccccn1
2474,Anhydride,C(=O)OC(=O),O=COC=O
2475,p-Nitrophenyl ester,C(=O)Oc1ccc([N+]([O-])=O)cc1,O=COc1ccc([N+](=O)[O-])cc1
2476,Any carbazide,O=*N=[N+]=[N-],[N-]=[N+]=N*=O
2477,HOBT ester,C(=O)Onnn,nnnOC=O
2478,Aromatic azide,cN=[N+]=[N-],cN=[N+]=[N-]
2479,Imine2,"[#6,#8,#16]-[CH1]=[NH1]",*C=N
2480,Azocyanamide,[N;R0]=[N;R0]C#N,N#CN=N
2481,Cyanohydrin,N#CC[OH],N#CC[OH]
2482,Chloramidine,[Cl]C([C&R0])=N,CC(=N)Cl
2483,P/S halide,"[P,S][F,Cl,Br,I]",**
2484,Quaternary,"[C+,Cl+,I+,P+,S+]",*
2485,Unacceptable atoms,[!#6;!#7;!#8;!#16;!#1;!#3;!#9;!#11;!#12;!#15;!#17;!#19;!#20;!#30;!#35],*
2486,Triacyloxime,C(=O)N(C(=O))OC(=O),O=CON(C=O)C=O
2487,b-Carbonyl quaternary nitrogen,"C(=O)CC[N+,n+]",*CCC=O
2488,Benzylic quaternary nitrogen,cC[N+],cC[N+]
2489,Phosphorane,C=P,C=P
2490,Lawesson reagent derivatives,P(=S)(S)S,SP(S)=S
2491,Cyanophosphonate,P(OCC)(OCC)(=O)C#N,CCOP(=O)(C#N)OCC
2492,Sulfonate,"COS(=O)(=O)[C,c]",*S(=O)(=O)OC
2493,Heteroaryl sulfonate,"a-S(=O)(=O)-O[$([a&!#6]),$(c[a&!#6]),$(cc[a&!#6]),$(ccc[a&!#6]),$(cccc[a&!#6]),$(ccccc[a&!#6])]",*OS(*)(=O)=O
2494,Sulfate ester,"COS(=O)O[C,c]",*OS(=O)OC
2495,Polyacidic,"[C,S,P](=O)[OH].[C,S,P](=O)[OH].[C,S,P](=O)[OH].[C,S,P](=O)[OH]",O=*[OH].O=*[OH].O=*[OH].O=*[OH]
2496,Thiol,[SH],[SH]
2497,Benzhydrol,[OH1]-C(-c1ccccc1)c2ccccc2,OC(c1ccccc1)c1ccccc1
2498,Dihydroxybenzene,[OH1]c1ccc([OH1])cc1,[OH]c1ccc([OH])cc1
2499,"2,3,4-Trihydroxyphenyl",c([OH])c([OH])c([OH]),[OH]cc([OH])c[OH]
2500,"2,4,5-Trihydroxyphenyl",c([OH])c([OH])cc([OH]),[OH]ccc([OH])c[OH]
2501,Allene,*=C=*,*=C=*
2502,Azide,"[$(*-[NX2-]-[NX2+]#[NX1]),$(*-[NX2]=[NX2+]=[NX1-]),$(N=N=N)]",*
2503,Azoalkanal,[N;R0]=[N;R0]CC=O,N=NCC=O
2504,Hydrazothiourea,N=NC(=S)N,NC(=S)N=N
2505,Hemiacetal,[#6]-O[CH1](-[#6])[OH1],CO[CH](C)[OH]
2506,Ester,[#6]-C(=O)O-[#6],COC(C)=O
2507,Imine 1,"[#6,#8,#16]-C(=[NH1])[#6,#8,#16]",*C(*)=N
2508,Imine 3,C=[NH],C=N
2509,Thioketone,CC(=S)C,CC(C)=S
2510,Thionoester,COC(=S)C,COC(C)=S
2511,Thioamide,CC(=S)N,CC(N)=S
2512,Long chain hydrocarbon,[CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0][CD2;R0],CCCCCC
2513,Long aliphatic chain,"[N,C,S,O]-&!@[N,C,S,O]-&!@[N,C,S,O]-&!@[N,C,S,O]-&!@[N,C,S,O]-&!@[N,C,S,O]-&!@[N,C,S,O]",*******
2514,Unbranched chain,"[$([A&D2]),$([A&D1])]!@[A&D2]!@[A&D2]!@[A&D2]!@[A&D2]!@[$([A&D2]),$([A&D1])]",*~*~*~*~*~*
2515,Dye 25,acC=&!@Cca,*cC=Cc*
2516,Isonitrile,[N+]#[C-],[C-]#[NH+]
2517,Thiocyanate,SC#N,N#CS
2518,Dye 16 (1),"c[$([NX3](=O)=O),$([NX3+](=O)[O-])]",*c
2519,Nitro aromatic 2+,"a-[$([NX3](=O)=O),$([NX3+](=O)[O-])].a-[$([NX3](=O)=O),$([NX3+](=O)[O-])]",**.**
2520,Dye 29,"[$([NX3](=O)=O),$([NX3+](=O)[O-])]-caac-[$(N(C)C),$([NH]C),$([NH2])]",*c*:*c*
2521,Dye 1 (1),"c1cccc(C(=O)[C,c]([#7])=,:[C,c]([#7])C2(=O))c12",N*1=*(N)C(=O)c2ccccc2C1=O
2522,Dye 7,"N=C1[#6]:,=[#6]C(=[C,N])[#6]:,=[#6]1",*=C1C:CC(=N)C:C1
2523,Dye 11,"*=,:[#6]C([#6]=,:*)[#6]=,:*",*=CC(C=*)C=*
2524,Dye 9,ac-*=&!@*-&!@C(=O)-&!@ca,*c*=*C(=O)c*
2525,Dye 32,"c1cccc2C(=O)C(C:,=*)C(=O)c12",*:CC1C(=O)c2ccccc2C1=O
2526,Dye 6,c12cccc(C(=O)C(ca)C(=O)3)c2c3ccc1,*cC1C(=O)c2cccc3cccc(c23)C1=O
2527,Dye 22,NS(=O)(=O)c1cccc([#7])c1,Nc1cccc(S(N)(=O)=O)c1
2528,Dye 2,OCccCO,OCccCO
2529,Dye 26,c1ccccc1-n2nnnc2[CH2]*,*[CH2]c1nnnn1-c1ccccc1
2530,Perhalo_ketone,"O=CC(-[F,Cl,Br,I])([F,Cl,Br,I])-[F,Cl,Br,I]",*C(*)(*)C=O
2531,Beta halo carbonyl,"O=CCC[F,Cl,Br,I]",*CCC=O
2532,4-Halopyridine,"[F,Cl,Br][c]1:[c,n]:[c,n]:[n]:[c,n]:[c,n]1",*c1*:*n*:*1
2533,2-Halopyridine,"[F,Cl,Br][c]1:[c,n]:[c,n]:[c,n]:[c,n]:[n]1",*c1*:*:*:*n1
2534,Hetero_hetero,"*[N,S,O]-&!@[N,S,O][#6]",***C
2535,Disulfide,SS,SS
2536,Vinyl michael acceptor1,"[#6]-[CH1]=C-C(=O)[#6,#7,#8]",*C(=O)C=CC
2537,Vinyl michael acceptor2,"[CH2]=C-C(=O)[#6,#7,#8]",*C(=O)C=C
2538,Michael acceptor 5,N#CC(=C)C#N,C=C(C#N)C#N
2539,Michael acceptor 6,"[#6,#7]-&!@[#6](=&!@[CH])-&!@C(=O)-&!@[C,N,O,S]",*C(=[CH])C(*)=O
2540,Alkynyl michael acceptor1,"[#6]-C#CC(=O)[#6,#7,#8]",*C(=O)C#CC
2541,Alkynyl michael acceptor2,"[CH1]#CC(=O)-[#6,#7,#8]",*C(=O)C#C
2542,Nitroalkane,"C[$([NX3](=O)=O),$([NX3+](=O)[O-])]",*C
2543,Nitrate,"[#6]-O-[$([NX3](=O)=O),$([NX3+](=O)[O-])]",*OC
2544,Oxalyl,O=C-&!@C=O,O=CC=O
2545,Dipeptide,*-C(=O)-&!@[NH]-C-&!@C(=O)-&!@[NH]-*,*NC(=O)CNC(*)=O
2546,Quaternary nitroxy,C[N+](-[O-])(C)C,C[N+](C)(C)[O-]
2547,Triphenylphosphine,a-P(-a)-a,*P(*)*
2548,Phosphoric acid,[OH]-P(=O)(-O)-*,*P(=O)(O)O
2549,Phosphoric ester,COP(=O)(-*)O,*P(O)(=O)OC
2550,Di/triphosphate,P(=O)([OH])OP(=O)[OH],O=P([OH])OP(=O)[OH]
2551,Tri phosphoric esters,[#6]OP(=O)(*)O[#6].[#6]OP(=O)(*)O[#6].[#6]OP(=O)(*)O[#6],*P(=O)(OC)OC.*P(=O)(OC)OC.*P(=O)(OC)OC
2552,Phosphoramide,NP(=O)(N)N,NP(N)(N)=O
2553,Phenalene,c1(c)c2c(c)cccc2ccc1,cc1cccc2cccc(c)c12
2554,Poly(azo(anthracene)),"c12:[c,n]:[c,n]:[c,n]:[c,n]:c1[c,n]c3:[c,n]:[c,n]:[c,n]:[c,n]:c3[c,n]2",*1:*:*c2*c3*:*:*:*c3*c2*:1
2555,Poly(azo(phenanthrene)),"c12:[c,n]:[c,n]:[c,n]:[c,n]:c1:[c,n]:[c,n]:c3:[c,n]:[c,n]:[c,n]:[c,n]:c23",*1:*:*c2c(*:1)*:*c1*:*:*:*c12
2556,Dye 31,a1aaac2ac3acac4aaac(c34)c12,*1:*:*c2c(*:1)*c1*c*c3*:*:*c2c31
2557,Dye 4,c12ccccc1C(=O)c3ccccc3C2=O,O=C1c2ccccc2C(=O)c2ccccc21
2558,Dye 8,c12cccc(C(=O)N(-&!@C)C(=O)3)c2c3ccc1,CN1C(=O)c2cccc3cccc(c23)C1=O
2559,"Epoxide, aziridine, thioepoxide","C1[O,S,N]C1",*1CC1
2560,Propiolactone,C1(=O)OCC1,O=C1CCO1
2561,b-Lactam,N1CCC1=O,O=C1CCN1
2562,Cycloheximide,O=C1CCCC(N1)=O,O=C1CCCC(=O)N1
2563,Aromatic sulfonic ester,"[#6,#7]-S(=O)(=O)Oc",*S(=O)(=O)Oc
2564,Quinone,"[$([o,n]=c1ccc(=[o,n])cc1),$([O,N]=C1C=CC(=[O,N])C=C1),$([O,N]=C1[#6]:,=[#6]C(=[O,N])[#6]:,=[#6]1)]",*
2565,Saponin,O1CCCCC1OC2CCC3CCCCC3C2,C1CCC(OC2CCC3CCCCC3C2)OC1
2566,Monensin,O1CCCCC1C2CCCO2,C1CCC(C2CCCO2)OC1
2567,Squalestatin,C12OCCC(O1)CC2,C1CC2CCC(O1)O2
2568,Cyanidin,[OH]c1cc([OH])cc2=[O+]C(=C([OH])Cc21)c3cc([OH])c([OH])cc3,[OH]C1=C(c2ccc([OH])c([OH])c2)[O+]=c2cc([OH])cc([OH])c2C1
2569,Cytochalasin,O=C1NCC2CCCCC21,O=C1NCC2CCCCC21
2570,"2,2-Dimethyl_4,5-dicarboxy_dithiole",C1(C)(C)SC(C(=O)O)=C(C(=O)O)S1,CC1(C)SC(C(O)=O)=C(C(O)=O)S1
2571,"2,3,4_trihydroxyphenyl",c([OH])c([OH])c([OH]),[OH]cc([OH])c[OH]
2572,"2,3,5_trihydroxyphenyl",c([OH])c([OH])cc([OH]),[OH]ccc([OH])c[OH]
2573,Acid_anhydrides,C(=O)OC(=O),O=COC=O
2574,Acid_halides,"[S,C](=[O,S])[F,Br,Cl,I]",**=*
2575,Acridine,c1c2cc4ccccc4nc2ccc1,c1ccc2nc3ccccc3cc2c1
2576,Active_phosphate,"P(=S)([OH1,O$(O[#6])])([OH1,O$(O[#6])])[S,O]",*P(*)(*)=S
2577,Acyl_cyanide,C(=O)-C#N,N#CC=O
2578,Adjacent_ring_double_bonds,[*;R]=[*;R]=[*;R],*=*=*
2579,Aliphatic_triflate,COS(=O)(=O)C(F)(F)F,COS(=O)(=O)C(F)(F)F
2580,Alkyl_halides,"[Br,Cl,I][CX4;CH,CH2]",*C
2581,Alkylenamine,"[C;H1$(C([#6;!$(C=O)])),H0$(C([#6;!$(C=O)])[#6;!$(C=O)])]=[CH1]!@N([#6;!$(C(=O))])[#6;!$(C(=O))]",CN(C)~[CH]=C
2582,Alpha_halo_carbonyl,"[C;!$(C[N])](=O)!@[C;h1,h2;H1,H2][F,Cl,Br,I]",*C~C=O
2583,Amino_naphtalimide,c1(N)ccc(C(=O)NC3(=O))c(c3ccc2)c21,Nc1ccc2c3c(cccc13)C(=O)NC2=O
2584,Aminonitrile,NC#N,NC#N
2585,Any_carbazide,O=*N=[N+]=[N-],[N-]=[N+]=N*=O
2586,Aromatic_azides,"c[$([NX2-]-[NX2+]#[NX1]),$([NX2]=[NX2+]=[NX1-]),$(N=N=N)]",*c
2587,Azanitrone,N=[N+]([O-])C,C[N+](=N)[O-]
2588,Azoalkanals,[N;R0]=[N;R0]CC=O,N=NCC=O
2589,Azobenzene,c1ccccc1[N!r]=[N!r]c2ccccc2,c1ccc(N=Nc2ccccc2)cc1
2590,B-carbonyl_quaternary_nitrogen,"C(=O)CC[N+,n+]",*CCC=O
2591,Benzylic_quaternary_nitrogen,"cC[N+,NX4]",*Cc
2592,Beta-carbonyl_quaternary_nitrogen,"C(=O)C[N+,n+,NX4,nX4]",*CC=O
2593,Beta-fluoro-ethyl-on,"[C;H2$(CF),H1$(C(F)F)]!@[CH2][N,O]",*[CH2]~C
2594,Biotin_analogue,C12C(NC(N1)=O)CSC2,O=C1NC2CSCC2N1
2595,Carbazides,"C(=O)[$([NX2-]-[NX2+]#[NX1]),$([NX2]=[NX2+]=[NX1-]),$(N=N=N)]",*C=O
2596,CCl3-CHO_releasing,"C(Cl)(Cl)(Cl)C([O,S])[NX3]",*C(N)C(Cl)(Cl)Cl
2597,Conjugated_dithioether,SC(=[!r])S,*=C(S)S
2598,Crown_ether_12cro4,O1CCOCCOCCOCC1,C1COCCOCCOCCO1
2599,Crown_ether_15cro5,O1CCOCCOCCOCCOCC1,C1COCCOCCOCCOCCO1
2600,Crown_ether_16cro6,O1CCOCCOCCOCCOCCOCC1,C1COCCOCCOCCOCCOCCO1
2601,Crown_ethers,[O;R1][C;R1][C;R1][O;R1][C;R1][C;R1][O;R1],OCCOCCO
2602,Di_and_triphosphates,P(=O)([OH])OP(=O)[OH],O=P([OH])OP(=O)[OH]
2603,Diacetylene,C#CC#C,C#CC#C
2604,Diazoalkane,C=[N+]=[N-],C=[N+]=[N-]
2605,Diazonium_salt,[N+]#N,N#[NH+]
2606,Diene,C!@=[CH1]-C!@=[CH1]-[CX3](=O),C~[CH]C~[CH]C=O
2607,Dinitrobenzene_1,"c1c([$([NX3](=O)=O),$([NX3+](=O)[O-])])c([$([NX3](=O)=O),$([NX3+](=O)[O-])])ccc1",*c1ccccc1*
2608,Dinitrobenzene_2,"c1c([$([NX3](=O)=O),$([NX3+](=O)[O-])])ccc([$([NX3](=O)=O),$([NX3+](=O)[O-])])c1",*c1ccc(*)cc1
2609,Dinitrobenzene_3,"c1c([$([NX3](=O)=O),$([NX3+](=O)[O-])])cc([$([NX3](=O)=O),$([NX3+](=O)[O-])])cc1",*c1cccc(*)c1
2610,Dithiocarbamate,NC(=S)S,NC(S)=S
2611,Dithiole-2-thione,S1SC=CC1=S,S=C1C=CSS1
2612,Dithiole-3-thione,S1C=CSC1=C,C=C1SC=CS1
2613,Dithiomethylene_acetal,S[C;!$(C=*)]S,SCS
2614,Enyne,C=!@CC#C,C#CC=C
2615,"Epoxides,_thioepoxides,_aziridines","C1[O,S,N]C1",*1CC1
2616,Ester_of_HOBT,C(=O)Onnn,nnnOC=O
2617,Flavin,"c1cccc(NC(=NC(=[N,S,O])NC(=O)3)C3=N2)c12",*=C1NC(=O)C2=Nc3ccccc3NC2=N1
2618,Fluorescein,c1cc(O)cc(OC(=CC(=O)C=C3)C3=C2)c12,Oc1ccc2c(c1)OC1=CC(=O)C=CC1=C2
2619,Fluorinated_carbon_1,C(C(CF)F)F,FCC(F)CF
2620,Fluorinated_carbon_2,C(C(F)F)(F)F,FC(F)C(F)F
2621,Four_member_lactones,C1(=O)OCC1,O=C1CCO1
2622,Geminal_amines,[NH1;!r][CX4][NH1;!r],NCN
2623,Geminal_dinitriles,N#CCC#N,N#CCC#N
2624,"Halo-pyridine, -diazoles and -triazoles","[Cl,Br,I]c1[c,n][c,n][c,n][c,n]n1",*c1*:*:*:*n1
2625,Imidazolium,c1[n+]([#6])ccn1([#6]),Cn1cc[n+](C)c1
2626,Imines_(not_ring),"[#6][CR0](=[NR0,OR0])[#6]",*=C(C)C
2627,Isocyanates_and_isothiocyanates,"N=C=[S,O]",*=C=N
2628,Lawesson_reagent_derivatives,P(=S)(S)S,SP(S)=S
2629,Michael_phenyl_ketone,c1ccccc1C(=O)C=!@CC(=O)!@*,*~C(=O)C=CC(=O)c1ccccc1
2630,Nitrobenz-azadiazole_1,"c1ccc(n[o,s]n2)c2c1[$([NX3](=O)=O),$([NX3+](=O)[O-])]",*c1cccc2n*nc12
2631,Nitrobenz-azadiazole_2,"c1c([$([NX3](=O)=O),$([NX3+](=O)[O-])])cc(n[o,s]n2)c2c1",*c1ccc2n*nc2c1
2632,Nitrosamine,N-[N;X2](=O),NN=O
2633,Noname,"N1=C[S,NH1]C(=[C,N,P][C,N,O,P])C1(=O)",**=C1*C=NC1=O
2634,N-oxide_aliphatic,[N+!$(N=O)][O-X1],[N+][O-]
2635,N-S (not sulfonamides),[#6][S!$(S(~[OD1])~[OD1])][N;H0],CSN
2636,Orthoester,C(O)(O)[OH],OC(O)[OH]
2637,O-tertbutylphenol,c1c([OH1])c(C(C)(C)C)ccc1,CC(C)(C)c1ccccc1[OH]
2638,Oxobenzothiepine,C1(=O)C=CCSC=C1,O=C1C=CCSC=C1
2639,P_or_S_halides,"[P,S][Cl,Br,F,I]",**
2640,P-aminoaryl_diazo,Nc1aaa(N!@=N)aa1,Nc1*:*:*(N~N):*:*1
2641,PCP,PCP,PCP
2642,Paranitrophenyl_esters,"C(=O)Oc1ccc([$([NX3](=O)=O),$([NX3+](=O)[O-])])cc1",*c1ccc(OC=O)cc1
2643,Pentahalophenyl,"c1c([F,Cl])c([F,Cl])c([F,Cl])c([F,Cl])c1([F,Cl])",*c1cc(*)c(*)c(*)c1*
2644,Pentafluorophenyl_esters,C(=O)Oc1c(F)c(F)c(F)c(F)c1(F),O=COc1c(F)c(F)c(F)c(F)c1F
2645,Phenanthrene,c12cccc3c1c4c(cc3)cccc4cc2,c1cc2ccc3cccc4ccc(c1)c2c34
2646,Phenylester,C(=O)!@Oc1ccccc1,O=C~Oc1ccccc1
2647,Phosphonate_esters,[#6]P(=O)(~O)O[#6],COP(C)(=O)~O
2648,Phosphoramides,NP(=O)(N)N,NP(N)(N)=O
2649,Phosphorus_halide,"[S,P][F,Cl,Br,I]",**
2650,Polyenes,C=CC=CC=CC=C,C=CC=CC=CC=C
2651,Polyene_chain_between_aromatics,cC=CC=CC=Cc,cC=CC=CC=Cc
2652,Polyines,CC#CC#CC,CC#CC#CC
2653,Polynuclear_aromatic_1,c1cccc(cc(cccc2)c2c3)c13,c1ccc2cc3ccccc3cc2c1
2654,Polynuclear_aromatic_2,c1cccc(c(cccc2)c2cc3)c13,c1ccc2c(c1)ccc1ccccc12
2655,Polysulfide,*[SX2][SX2][SX2]*,*SSS*
2656,Sulphur_halide,"[#16][F,Cl,Br,I]",*S
2657,Pyrene_fragments,c1c2cccc3c2c4c(cc3)cccc4c1,c1cc2ccc3cccc4ccc(c1)c2c34
2658,Pyrylium,c1ccc[o+]c1,c1cc[o+]cc1
2659,Reactive_carbonyls,"[C;!r](=[O,S])[S;!r]",*=CS
2660,Ring_triple_bond,"[C,c;R]#[C,c;R]",*#*
2661,S=N (not_ring),[S;R0]=[N;R0],N=S
2662,Sulfonate_ester,O=[SX4](=O)OC,COS(=O)=O
2663,Sulfonyl_cyanide,S(=O)(=O)C#N,N#CS(=O)=O
2664,Sulphate_ester,"COS(=O)O[C,c]",*OS(=O)OC
2665,Sulphonates,"COS(=O)(=O)[C,c]",*S(=O)(=O)OC
2666,Sulphur_nitrogen_single_bond,[SX2H0]!@[N],N~S
2667,Tetraazinane,C1NNC=NN1,C1NNC=NN1
2668,Thioles_(not_aromatic),[!a][SX2;H1],*S
2669,Thiophosphothionate,"P(=S)(-[S;H1,H0$(S(P)C)])(-[O;H1,H0$(O(P)C)])(-N(C)C)",CN(C)P(O)(=S)S
2670,Three_membered_heterocycle,"*1[O,S]*1",*1**1
2671,Tri_pentavalent_S,"[#16v3,#16v5]",*
2672,Triazole,c1cnnn1!@C!@[NH1][#6],C[NH]~C~n1ccnn1
2673,Triphenyl_boranyl,B(c1ccccc1)(c2ccccc2)c3ccccc3,c1ccc(B(c2ccccc2)c2ccccc2)cc1
2674,Triphenylphosphines,P(c1aaaaa1)(c1aaaaa1)(c1aaaaa1),*1:*:*c(P(c2*:*:*:*:*2)c2*:*:*:*:*2)*:*:1
2675,Triphenyl_silyl,[Si](c1ccccc1)(c2ccccc2)(c3ccccc3),c1ccc([Si](c2ccccc2)c2ccccc2)cc1
2676,Vinyl_halide,"[Cl,Br,I]C=[!O!R]",*C=*
2677,Vinyl_sulphone,"[#6][CH1]!@=[CH1][S;H1,H0$(S(C)C)](=O)(=O)",C[CH]~[CH]S(=O)=O
2678,Sulphates,[#6]S(=O)(=O)O,CS(O)(=O)=O
2679,Tropone,C1C(=O)C=CC=CC=1,O=C1C=CC=CC=C1
2680,Oxime,"[#6]C(=!@N[$(OC),$([OH])])[#6]",*N=C(C)C
2681,Hydrazone,[#6]C(=!@NNa)[#6],*NN=C(C)C
2682,Nitrosone_not_nitro,[$(N(~!@[#6])!@O);!$([N+]([O-])=O)],*
2683,Thiocarbonyl_group,C=S,C=S
2684,Enamine_like,C=[NH],C=N
2685,Analine,"c1ccccc1[NH2,NH3+]",*c1ccccc1
2686,Acid_anhydrides_2,"[#6]C(=O)!@OC(=!@[N,O])[#6]",*=C(C)O~C(C)=O
2687,Trifluroacetate_amide,FC(F)(F)C(=O)N,NC(=O)C(F)(F)F
2688,Triple_bond,[#6]C#[CH],CC#C
2689,Thiatetrazolidine,"[$(Sc1nnn[nH,n-]1),$(Sc1nn[nH,n-]n1)]",*
2690,Glycol,"[#6][O;R0][$(C([#6])[#6]),$([CH][#6]),$([CH2])][O;R0][#6]",CO*OC
2691,Oxy-amide,[#6]C(=O)!@C!@C(=O)N,CC(=O)~C~C(N)=O
2692,Formate_formide,"O=[CH][O,N][#6]",C*[CH]=O
2693,Pyranone,O=C1C=COC=C1,O=C1C=COC=C1
2694,Coumarin,c1cc2C=CC(=O)Oc2cc1,O=C1C=Cc2ccccc2O1
2695,Aminothiazole,s1ccnc1[N!H0],Nc1nccs1
2696,Thiazolidinone,O=C1CSCN1,O=C1CSCN1
2697,Thiomorpholinedione,N1C(=O)CSCC1=O,O=C1CSCC(=O)N1
2698,Oxepine,O1C=CC=CC=C1,C1=CC=COC=C1
2699,Phenylethene,c1ccccc1!@[CH]=!@[C!H0],C=[CH]~c1ccccc1
2700,Ethene,C=[CH2],C=C
2701,Cyclobutene,C1CC=C1,C1CC=C1
2702,Poly_sub_atomatic,*!@c1c(!@*)c(!@*)c(!@*)c(!@*)c1,*~c1cc(~*)c(~*)c(~*)c1~*
2703,Isotopes,"[2#1,3#1,11C,11c,14C,14c,125I,32P,33P,35S]",*
2704,Metal_carbon_bond,"[#6;$([#6]~[#3,#11,#12,#13,#19,#20,#26,#27,#28,#29,#30])]",C
2705,Aromatic_N-oxide_more_than_one,[n+][O-X1].[n+][O-X1],[n+][O-].[n+][O-]
2706,Nitro_more_than_one,[N+](=O)[O-].[N+](=O)[O-],O=[N+][O-].O=[N+][O-]
2707,Sulphur atom (1),[SX2H1],[SH]
2708,Sulphur atom (2),"[$([SX2H0]);!$([S][#6X3,#7X2]);!$([S][CX4H0])]",*
2709,Sulphur atom (3),"[$([SX2H0][#6X3,#7X2]);!$([S](~[#6X3,#7X2])[#6X3,#7X2]);!$([S][CX4H0])]",*
2710,Sulphur atom (4),[$([S][*D4H0]);$([SX2H0])],*
2711,Sulphur atom (5),"[$([SX2H0]([#6X3,#7X2])[#6X3,#7X2]);!$([S][CX4H0])]",*
2712,Sulphur atom (6),[sX2r5],s
2713,Sulphur atom (7),[$([#16X3](=[OX1]));$([#16]);!$([#16X3](=[OX1])[#6X3](~[#7X2]))],*
2714,Sulphur atom (8),[$([#16X3](=[OX1]));$([#16]);$([#16X3](=[OX1])[#6X3](~[#7X2]))],*
2715,Aldehyde carbon atoms,[$([CX3H1](=O)[#6])],*
2716,Phosphor with double bonded sulphur,[$([PX4]);$([P]=[S])],*
2717,sp3 hybridized carbon atoms (1),[$([CX4]([#6X3])([#6X3])[#6X3]);!$([CH0])],*
2718,sp3 hybridized carbon atoms (2),"[$([CX4][N]);!$([CH0]);!$([C][N]([#6X3,#7X2])[#6X3,#7X2]);!$([C][N]=[#6X3]);!$([CX4][NX3][C]=[O])]",*
2719,sp3 hybridized carbon atoms (3),"[!$([CH0]);$([CX4]([#6X3])[#6X3]),$([CX4][#7]=[#6X3]),$([CX4]([#8])[#8]);!$([CX4]([#8])[#8][C]=[O])]",*
2720,sp3 hybridized carbon atoms (4),[$([CX4][S]);!$([CH0]);!$([C][S]=[O])],*
2721,sp3 hybridized carbon atoms (5),"[$([CX4][#6X3]~[#8]),$([CX4][#6X3](~[#7])~[#7]),$([CX4][#6X2]),$([CX4][CX3]=[CX3]-[#6X3]);!$([CH0]);!$([CX4][C](=[O])[NX3]);!$([CX4][#6X3](=[#8])-[#8]);!$([CX4][CX3]([CX3])=[CX3]-[#6X3])]",*
2722,sp3 hybridized carbon atoms (6),[$([CX4][O]);!$([CH0]);!$([C][O][C]=[O]);!$([CX4]1[O][C]1)],*
2723,sp3 hybridized carbon atoms (7),[$([CX4][#6X3]);!$([CH0]);!$([CX4][C](=[O])[NX3])],*
2724,sp3 hybridized carbon atoms (8),"[$([CX4][#7](~[#6X3,#7X2])~[#6X3,#7X2]);!$([CH0])]",*
2725,sp3 hybridized carbon atoms (9),[$([CX4][S](=[O])=[O]);!$([CH0])],*
2726,sp3 hybridized carbon atoms (10),"[CX4;CH1,CH2;!$([CX4][NX3H1][C]=[O])]",C
2727,sp3 hybridized carbon atoms (11),[CX4H3;!$([CX4][NX3H1][C]=[O])],C
2728,sp3 hybridized carbon atoms (12),[$([CX4][NX3H1][C]=[O]);!$([CH0])],*
2729,sp2 hybridized carbon atoms (1),"[$([CX3H2]);$([C]=[#6X3,#7X2]-[#6X3,#7X2])]",*
2730,sp2 hybridized carbon atoms (2),"[$([CX3H1]);$([C]=[#6X3,#7X2]-[#6X3,#7X2]);!$([C](-[#6X3,#7X2])=[#6X3,#7X2]-[#6X3,#7X2])]",*
2731,sp2 hybridized carbon atoms (3),[$([cH1]);$([c](:[#7]):[#7])],*
2732,sp2 hybridized carbon atoms (4),"[$([ch1]);!$([ch1]1:[c](-[NX3]-[#6X3,#7X2]):[c]:[c]:[c]:[c]1);!$([c]1:[c]:[c]:[c](-[NX3]-[#6X3,#7X2]):[c]:[c]1);$([ch1]1:[c](-[NX3]):[c]:[c]:[c]:[c]1),$([c]1:[c]:[c]:[c](-[NX3]):[c]:[c]1)]",*
2733,sp2 hybridized carbon atoms (5),"[$([CX3]);$([CX3]=[CX3]);!$([CH0]);!$([CX3](-[#6X3,#7X2])=[CX3]);!$([CX3]=[CX3]-[#6X3,#7X2])]",*
2734,sp2 hybridized carbon atoms (6),[$([cH1]);$([c]:[#16])],*
2735,sp2 hybridized carbon atoms (7),"[$([ch1]);$([c]1:[c]:[c]:[c](~[#7X2H0]~[cX3,CX3]):[c]:[c]1),$([c]1:[c]:[c]:[c](~[#7X3H1]~[cX3,CX3]):[c]:[c]1);!$([c]1:[c]:[c]:[c](-[NH]-[C]=[O]):[c]:[c]1)]",*
2736,sp2 hybridized carbon atoms (8),"[$([ch1]);!$([c]1:[c]:[c]:[c](-[O]-[C]=[O]):[c]:[c]1);$([c]1:[c]:[c]:[c](-[NH]-[C]=[O]):[c]:[c]1),$([c]1:[c]:[c]:[c](-[O,SX2]):[c]:[c]1)]",*
2737,sp2 hybridized carbon atoms (9),[$([cH1]);$([c]1:[c]:[#16]:[c]:[c]1)],*
2738,sp2 hybridized carbon atoms (10),"[$([ch1]);$([ch1]1:[c](~[#7X2H0]~[cX3,CX3]):[c]:[c]:[c]:[c]1),$([ch1]1:[c](~[#7X3H1]~[cX3,CX3]):[c]:[c]:[c]:[c]1),$([ch1]:[c]-[O,SX2]);!$([ch1]:[c]-[O]-[C]=[O])]",*
2739,sp2 hybridized carbon atoms (11),"[$([CX3H1,cX3H1]);!$([ch1]1:[c]:[c]:[#7]:[c]:[c]1);!$([ch1]1:[c]:[#7]:[c]:[c]:[c]1);!$([ch1]1:[c]:[#7]:[c]:[c]1);!$([ch1]:[#7])]",*
2740,sp2 hybridized carbon atoms (12),"[$([ch1]1:[c]:[c]:[#7]:[c]:[c]1),$([ch1]1:[c]:[#7]:[c]:[c]:[c]1),$([ch1]1:[c]:[#7]:[c]:[c]1),$([ch1]:[#7])]",*
2741,Nitrogen atoms (1),"[$([NX3H0]);!$([NX3][#6X3,#7X2])]",*
2742,Nitrogen atoms (2),"[$([NX3]);$([H1,H2])]",*
2743,Nitrogen atoms (3),[$([N]([#6X3]1)[#6X3]=[#6X3][#6X4][#6X3]=1)],*
2744,Nitrogen atoms (4),"[$([NX3H0]);$([NX3][#6X3,#7X2]);!$([NX3]([#6X3,#7X2])[#6X3,#7X2])]",*
2745,Nitrogen atoms (5),"[$([nr6]),$([NX2]=[C])]",*
2746,Nitrogen atoms (6),"[$([N]);$([NX3H0]([#6X3,#7X2])[#6X3,#7X2]),$([NX2H1][C]=[O])]",*
2747,Nitrogen atoms (7),[nr5H0],n
2748,SA01,[#6]-1-[#6]-[#6]-[#6]-4-[#6](-[#6]-1)-[#6]-2-[#6](-[#6]-3-[#6](-[#6]-[#6]-2)-[#6]-[#6]-[#6]-3)-[#6]-[#6]-4,C1CCC2C(C1)CCC1C3CCCC3CCC21
2749,SA03,c1cc-2c(cc1)-[#6]-[#6]-[#6](-[#6]-2-[#6])-[#6],CC1CCc2ccccc2C1C
2750,SA04,c1cc(ccc1)-[#6]=[#6]-c2ccc(cc2)-[#8]-[#1],[H]Oc1ccc(C=Cc2ccccc2)cc1
2751,SA05,c1cc(ccc1)-[#6]-[#6]-c2ccc(cc2)-[#8]-[#1],[H]Oc1ccc(CCc2ccccc2)cc1
2752,SA07,c1cc(ccc1)-[#6](=[#6]-c2ccccc2)-c3ccccc3,c1ccc(C=C(c2ccccc2)c2ccccc2)cc1
2753,SA11,[#6]-2(=[#6]-c1ccccc1-[#8]-[#6]-2=[#8])-c3ccccc3,O=C1Oc2ccccc2C=C1c1ccccc1
2754,SA12b,[#8]=[#6](-c1ccccc1)-[#6]=[#6]-c2ccccc2,O=C(C=Cc1ccccc1)c1ccccc1
2755,SA15c,c1cc(ccc1-[#8]-[#1])-[#6](-c2ccccc2)=[#8],[H]Oc1ccc(C(=O)c2ccccc2)cc1
2756,SA16,c1cc(ccc1)-[#6](-c2ccccc2)=[#6](-[Cl])-[Cl],ClC(Cl)=C(c1ccccc1)c1ccccc1
2757,SA17,c1cc(ccc1)-[#6](-c2ccccc2)-[#6],CC(c1ccccc1)c1ccccc1
2758,SA18,c1c(cccc1)-c2ccccc2,c1ccc(-c2ccccc2)cc1
2759,SA19,c1c(cccc1)-c2ccccc2-[Cl],Clc1ccccc1-c1ccccc1
2760,SA20c,c1c(cccc1)-c2ccc(cc2)-[#8]-[#1],[H]Oc1ccc(-c2ccccc2)cc1
2761,SA21,c1cc-3c(cc1)-[#8]-c2ccccc2-[#8]-3,c1ccc2c(c1)Oc1ccccc1O2
2762,SA23,c1cc(c(cc1)-[#6](=[#8])-[#8]-[#6])-[#6](-[#8]-[#6])=[#8],COC(=O)c1ccccc1C(=O)OC
2763,SA24,c1c(ccc(c1)-[#8]-[#1])-[#6](-[#8]-[#6])=[#8],[H]Oc1ccc(C(=O)OC)cc1
2764,SA25c,[#8](-[#6])-c1ccc(cc1)-[#8]-[#1],[H]Oc1ccc(OC)cc1
2765,SA30a,c1cc(ccc1-[Cl])-[#8]-c2ccc(cc2-[Cl])-[Cl],Clc1ccc(Oc2ccc(Cl)cc2Cl)cc1
2766,SA30b,c1cc(ccc1-[#7](=[#8])=[#8])-[#8]-c2ccc(cc2-[Cl])-[Cl],O=N(=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1
2767,SA31c,c1cc(ccc1-[#8]-[#1])-[#6]-[#7]-3-[#6](-c2ccccc2-[#6]-3=[#8])=[#8],[H]Oc1ccc(CN2C(=O)c3ccccc3C2=O)cc1
2768,SA32a,c1cc(ccc1)-[#8]-[P](=[#8])(-[#8]-[#6])-[#8]-[#6],COP(=O)(OC)Oc1ccccc1
2769,SA32b,c1cc(ccc1)-[#8]-[P](=[#16])(-[#8]-[#6])-[#8]-[#6],COP(=S)(OC)Oc1ccccc1
2770,SA34a,[#8](-[#1])-c1ccc(cc1)-[#6]-[#6],[H]Oc1ccc(CC)cc1
2771,SA34d,[#8](-[#1])-c1ccc(cc1)-[#6](-[#6])(-[#6])-[#6],[H]Oc1ccc(C(C)(C)C)cc1
2772,SA35,c12ccc3c(c1cccc2)cccc3,c1ccc2c(c1)ccc1ccccc12
2773,SA37,c1c(cccc1)-[#7]-2-[#6](=[#8])-[#6]-[#6]-[#6]-2=[#8],O=C1CCC(=O)N1c1ccccc1
2774,SA38,[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-1,C1CCCCCCCCCCC1
2775,SA39,[#6]-[#6]-[#6]-[#6]-[#6]-c1cccc(c1)-[#8]-[#6],CCCCCc1cccc(OC)c1
2776,SA40,[#6]-[#6]-[#6]-[#6]-[#6]-c1ccc(cc1)-[#8]-[#6],CCCCCc1ccc(OC)cc1
2777,SA41,c1c(cccc1-[#6](-[F])(-[F])-[F])-[#7](-[#6](=[#8])-[#1])-[#1],[H]C(=O)N([H])c1cccc(C(F)(F)F)c1
2778,SA43,c1c(cccc1)-[#6]-[#8]-c2ccccc2,c1ccc(COc2ccccc2)cc1
2779,SA46,[#6]-1-2-[#6]=[#6]-[#6](-[#6]-1)-[#6]-[#6]-2,C1=CC2CCC1C2
2780,SA47,[#6]-1-2-[#6]-[#6]-[#6](-[#6]-1)-[#6]-[#6]-2,C1CC2CCC1C2
2781,SA48,c1(c(cccc1)-[#8]-c2ccccc2)-[Br],Brc1ccccc1Oc1ccccc1
2782,SA49,c1-2c(cccc1)-[#6]-[#6]-[#6]-2,c1ccc2c(c1)CCC2
2783,Primary amines (strict),"[NX3H2][CX4&!$([CX4]([NH2])[O,N,S,P])]",C[NH2]
2784,4-chlorobenzene,Clc1ccc([*:1])cc1,Clc1ccc([*:1])cc1
2785,4-nitrobenzene,[O-][N+](=O)c1cc([*:1])c([*:1])cc1,O=[N+]([O-])c1ccc([*:1])c([*:1])c1