rdworks 0.25.7__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (69) hide show
  1. rdworks/__init__.py +35 -0
  2. rdworks/autograph/__init__.py +4 -0
  3. rdworks/autograph/autograph.py +184 -0
  4. rdworks/autograph/centroid.py +90 -0
  5. rdworks/autograph/dynamictreecut.py +135 -0
  6. rdworks/autograph/nmrclust.py +123 -0
  7. rdworks/autograph/rckmeans.py +74 -0
  8. rdworks/bitqt/__init__.py +1 -0
  9. rdworks/bitqt/bitqt.py +355 -0
  10. rdworks/conf.py +374 -0
  11. rdworks/descriptor.py +36 -0
  12. rdworks/display.py +206 -0
  13. rdworks/ionized.py +170 -0
  14. rdworks/matchedseries.py +260 -0
  15. rdworks/mol.py +1522 -0
  16. rdworks/mollibr.py +887 -0
  17. rdworks/pka.py +38 -0
  18. rdworks/predefined/Asinex_fragment.xml +20 -0
  19. rdworks/predefined/Astex_RO3.xml +16 -0
  20. rdworks/predefined/Baell2010_PAINS/Baell2010A.xml +52 -0
  21. rdworks/predefined/Baell2010_PAINS/Baell2010B.xml +169 -0
  22. rdworks/predefined/Baell2010_PAINS/Baell2010C.xml +1231 -0
  23. rdworks/predefined/Baell2010_PAINS/PAINS-less-than-015-hits.xml +2048 -0
  24. rdworks/predefined/Baell2010_PAINS/PAINS-less-than-150-hits.xml +278 -0
  25. rdworks/predefined/Baell2010_PAINS/PAINS-more-than-150-hits.xml +83 -0
  26. rdworks/predefined/Baell2010_PAINS/makexml.py +70 -0
  27. rdworks/predefined/Brenk2008_Dundee/makexml.py +21 -0
  28. rdworks/predefined/CNS.xml +18 -0
  29. rdworks/predefined/ChEMBL_Walters/BMS.xml +543 -0
  30. rdworks/predefined/ChEMBL_Walters/Dundee.xml +318 -0
  31. rdworks/predefined/ChEMBL_Walters/Glaxo.xml +168 -0
  32. rdworks/predefined/ChEMBL_Walters/Inpharmatica.xml +276 -0
  33. rdworks/predefined/ChEMBL_Walters/LINT.xml +174 -0
  34. rdworks/predefined/ChEMBL_Walters/MLSMR.xml +351 -0
  35. rdworks/predefined/ChEMBL_Walters/PAINS.xml +1446 -0
  36. rdworks/predefined/ChEMBL_Walters/SureChEMBL.xml +501 -0
  37. rdworks/predefined/ChEMBL_Walters/makexml.py +40 -0
  38. rdworks/predefined/Hann1999_Glaxo/Hann1999.xml +168 -0
  39. rdworks/predefined/Hann1999_Glaxo/Hann1999Acid.xml +102 -0
  40. rdworks/predefined/Hann1999_Glaxo/Hann1999Base.xml +6 -0
  41. rdworks/predefined/Hann1999_Glaxo/Hann1999ElPh.xml +6 -0
  42. rdworks/predefined/Hann1999_Glaxo/Hann1999NuPh.xml +6 -0
  43. rdworks/predefined/Hann1999_Glaxo/makexml.py +83 -0
  44. rdworks/predefined/Kazius2005/Kazius2005.xml +114 -0
  45. rdworks/predefined/Kazius2005/makexml.py +66 -0
  46. rdworks/predefined/ZINC_druglike.xml +24 -0
  47. rdworks/predefined/ZINC_fragment.xml +14 -0
  48. rdworks/predefined/ZINC_leadlike.xml +15 -0
  49. rdworks/predefined/fragment.xml +7 -0
  50. rdworks/predefined/ionized/simple_smarts_pattern.csv +57 -0
  51. rdworks/predefined/ionized/smarts_pattern.csv +107 -0
  52. rdworks/predefined/misc/makexml.py +119 -0
  53. rdworks/predefined/misc/reactive-part-2.xml +104 -0
  54. rdworks/predefined/misc/reactive-part-3.xml +74 -0
  55. rdworks/predefined/misc/reactive.xml +321 -0
  56. rdworks/readin.py +312 -0
  57. rdworks/rgroup.py +2173 -0
  58. rdworks/scaffold.py +520 -0
  59. rdworks/std.py +143 -0
  60. rdworks/stereoisomers.py +127 -0
  61. rdworks/tautomers.py +20 -0
  62. rdworks/units.py +63 -0
  63. rdworks/utils.py +495 -0
  64. rdworks/xml.py +260 -0
  65. rdworks-0.25.7.dist-info/METADATA +37 -0
  66. rdworks-0.25.7.dist-info/RECORD +69 -0
  67. rdworks-0.25.7.dist-info/WHEEL +5 -0
  68. rdworks-0.25.7.dist-info/licenses/LICENSE +21 -0
  69. rdworks-0.25.7.dist-info/top_level.txt +1 -0
rdworks/predefined/ChEMBL_Walters/PAINS.xml ADDED
@@ -0,0 +1,1446 @@
1
+ <?xml version="1.0" ?>
2
+ <PAINS>
3
+ <substructure name="(1) ene_six_het_A(483)">
4
+ <SMARTS>[#6]-1(-[#6](~[!#6&amp;!#1]~[#6]-[!#6&amp;!#1]-[#6]-1=[!#6&amp;!#1])~[!#6&amp;!#1])=[#6;!R]</SMARTS>
5
+ </substructure>
6
+ <substructure name="(2) hzone_phenol_A(479)">
7
+ <SMARTS>c:1:c:c(:c(:c:c:1)-[#6]=[#7]-[#7])-[O;H1]</SMARTS>
8
+ </substructure>
9
+ <substructure name="(3) anil_di_alk_A(478)">
10
+ <SMARTS>[C;H2]N([C;H2])c1cc([$([H]),$([C;H2]),$([O][C;H2][C;H2])])c(N)c([H])c1</SMARTS>
11
+ </substructure>
12
+ <substructure name="(4) indol_3yl_alk(461)">
13
+ <SMARTS>n:1(c(c(c:2:c:1:c:c:c:c:2-[H])-[C;D4]-[H])-[$([C;H2]),$([C]=,:[!C]),$([C;H1][N]),$([C;H1]([C;H2])[N;H1][C;H2]),$([C;H1]([C;H2])[C;H2][N;H1][C;H2])])-[$([H]),$([C;H2])]</SMARTS>
14
+ </substructure>
15
+ <substructure name="(5) quinone_A(370)">
16
+ <SMARTS>[!#6&amp;!#1]=[#6]-1-[#6]=,:[#6]-[#6](=[!#6&amp;!#1])-[#6]=,:[#6]-1</SMARTS>
17
+ </substructure>
18
+ <substructure name="(6) azo_A(324)">
19
+ <SMARTS>[#7;!R]=[#7]</SMARTS>
20
+ </substructure>
21
+ <substructure name="(7) imine_one_A(321)">
22
+ <SMARTS>[#6]-[#6](=[!#6&amp;!#1;!R])-[#6](=[!#6&amp;!#1;!R])-[$([#6]),$([#16](=[#8])=[#8])]</SMARTS>
23
+ </substructure>
24
+ <substructure name="(8) mannich_A(296)">
25
+ <SMARTS>[#7]-[C;X4]-c1ccccc1-[O;H1]</SMARTS>
26
+ </substructure>
27
+ <substructure name="(9) anil_di_alk_B(251)">
28
+ <SMARTS>c:1:c:c(:c:c:c:1-[#7](-[#6;X4])-[#6;X4])-[#6]=[#6]</SMARTS>
29
+ </substructure>
30
+ <substructure name="(10) anil_di_alk_C(246)">
31
+ <SMARTS>c:1:c:c(:c:c:c:1-[#8]-[#6;X4])-[#7](-[#6;X4])-[$([#1]),$([#6;X4])]</SMARTS>
32
+ </substructure>
33
+ <substructure name="(11) ene_rhod_A(235)">
34
+ <SMARTS>[#7]-1-[#6](=[#16])-[#16]-[#6](=[#6])-[#6]-1=[#8]</SMARTS>
35
+ </substructure>
36
+ <substructure name="(12) hzone_phenol_B(215)">
37
+ <SMARTS>c:1(:c:c:c(:c:c:1)-[#6]=[#7]-[#7])-[#8]-[#1]</SMARTS>
38
+ </substructure>
39
+ <substructure name="(13) ene_five_hetA1(201A)">
40
+ <SMARTS>[#6]-1(=[#6])-[#6]=[#7]-[#7,#8,#16]-[#6]-1=[#8]</SMARTS>
41
+ </substructure>
42
+ <substructure name="(14) ene_five_het_A(201)">
43
+ <SMARTS>[#6]-1(=[#6])-[#6]=[#7]-[!#6&amp;!#1]-[#6]-1=[#8]</SMARTS>
44
+ </substructure>
45
+ <substructure name="(15) anil_di_alk_D(198)">
46
+ <SMARTS>c:1:c:c(:c:c:c:1-[#7](-[#6;X4])-[#6;X4])-[#6;X4]-[$([#8]-[#1]),$([#6]=[#6]-[#1]),$([#7]-[#6;X4])]</SMARTS>
47
+ </substructure>
48
+ <substructure name="(16) imine_one_isatin(189)">
49
+ <SMARTS>[#8]=[#6]-2-[#6](=!@[#7]-[#7])-c:1:c:c:c:c:c:1-[#7]-2</SMARTS>
50
+ </substructure>
51
+ <substructure name="(17) anil_di_alk_E(186)">
52
+ <SMARTS>[#6](-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[$([#1]),$([#6](-[#1])-[#1])])-[#6](-[#1])-[$([#1]),$([#6]-[#1])])-[#1])-[#1]</SMARTS>
53
+ </substructure>
54
+ <substructure name="(18) thiaz_ene_A(128)">
55
+ <SMARTS>[#6]-1(=[#6](-[$([#1]),$([#6](-[#1])-[#1]),$([#6]=[#8])])-[#16]-[#6](-[#7]-1-[$([#1]),$([#6]-[#1]),$([#6]:[#6])])=[#7;!R])-[$([#6](-[#1])-[#1]),$([#6]:[#6])]</SMARTS>
56
+ </substructure>
57
+ <substructure name="(19) pyrrole_A(118)">
58
+ <SMARTS>n2(-[#6]:1:[!#1]:[#6]:[#6]:[#6]:[#6]:1)c(cc(c2-[#6;X4])-[#1])-[#6;X4]</SMARTS>
59
+ </substructure>
60
+ <substructure name="(20) catechol_A(92)">
61
+ <SMARTS>c:1:c:c(:c(:c:c:1)-[#8;H1])-[#8;H1]</SMARTS>
62
+ </substructure>
63
+ <substructure name="(21) ene_five_het_B(90)">
64
+ <SMARTS>[#6]-1(=[#6])-[#6](-[#7]=[#6]-[#16]-1)=[#8]</SMARTS>
65
+ </substructure>
66
+ <substructure name="(22) imine_one_fives(89)">
67
+ <SMARTS>[#6]-1=[!#1]-[!#6&amp;!#1]-[#6](-[#6]-1=[!#6&amp;!#1;!R])=[#8]</SMARTS>
68
+ </substructure>
69
+ <substructure name="(23) ene_five_het_C(85)">
70
+ <SMARTS>[#6]-1(-[#6](-[#6]=[#6]-[!#6&amp;!#1]-1)=[#6])=[!#6&amp;!#1]</SMARTS>
71
+ </substructure>
72
+ <substructure name="(24) hzone_pipzn(79)">
73
+ <SMARTS>CN1[C;H2][C;H2]N(N=[C;H1][#6]=,:[#6])[C;H2][C;H2]1</SMARTS>
74
+ </substructure>
75
+ <substructure name="(25) keto_keto_beta_A(68)">
76
+ <SMARTS>c:1-2:c(:c:c:c:c:1)-[#6](=[#8])-[#6;X4]-[#6]-2=[#8]</SMARTS>
77
+ </substructure>
78
+ <substructure name="(26) hzone_pyrrol(64)">
79
+ <SMARTS>Cn1cccc1C=NN</SMARTS>
80
+ </substructure>
81
+ <substructure name="(27) ene_one_ene_A(57)">
82
+ <SMARTS>[#6]=!@[#6](-[!#1])-@[#6](=!@[!#6&amp;!#1])-@[#6](=!@[#6])-[!#1]</SMARTS>
83
+ </substructure>
84
+ <substructure name="(28) cyano_ene_amine_A(56)">
85
+ <SMARTS>N#CC=C(N)C(C#N)C#N</SMARTS>
86
+ </substructure>
87
+ <substructure name="(29) ene_five_one_A(55)">
88
+ <SMARTS>c:1-2:c(:c:c:c:c:1)-[#6](=[#8])-[#6](=[#6])-[#6]-2=[#8]</SMARTS>
89
+ </substructure>
90
+ <substructure name="(30) cyano_pyridone_A(54)">
91
+ <SMARTS>N#Cc1ccc[#7;H1]c1=S</SMARTS>
92
+ </substructure>
93
+ <substructure name="(31) anil_alk_ene(51)">
94
+ <SMARTS>c:1:c:c-2:c(:c:c:1)-[#6]-3-[#6](-[#6]-[#7]-2)-[#6]-[#6]=[#6]-3</SMARTS>
95
+ </substructure>
96
+ <substructure name="(32) amino_acridine_A(46)">
97
+ <SMARTS>c:1:c:2:c(:c:c:c:1):n:c:3:c(:c:2-[#7]):c:c:c:c:3</SMARTS>
98
+ </substructure>
99
+ <substructure name="(33) ene_five_het_D(46)">
100
+ <SMARTS>[#6]-1(=[#6])-[#6](=[#8])-[#7]-[#7]-[#6]-1=[#8]</SMARTS>
101
+ </substructure>
102
+ <substructure name="(34) thiophene_amino_Aa(45)">
103
+ <SMARTS>[H]N([H])c1sc([!#1])c([!#1])c1C=O</SMARTS>
104
+ </substructure>
105
+ <substructure name="(35) ene_five_het_E(44)">
106
+ <SMARTS>[#7]-[#6]=!@[#6]-2-[#6](=[#8])-c:1:c:c:c:c:c:1-[!#6&amp;!#1]-2</SMARTS>
107
+ </substructure>
108
+ <substructure name="(36) sulfonamide_A(43)">
109
+ <SMARTS>NS(=O)(=O)c1cc([F,Cl,Br,I])cc([F,Cl,Br,I])c1O</SMARTS>
110
+ </substructure>
111
+ <substructure name="(37) thio_ketone(43)">
112
+ <SMARTS>[#6]-[#6](=[#16])-[#6]</SMARTS>
113
+ </substructure>
114
+ <substructure name="(38) sulfonamide_B(41)">
115
+ <SMARTS>[H]N(c1ccc([O;H1])cc1)S(=O)=O</SMARTS>
116
+ </substructure>
117
+ <substructure name="(39) anil_no_alk(40)">
118
+ <SMARTS>c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[$([#8]),$([#7]),$([#6](-[#1])-[#1])])-[#1])-[#1])-[#7](-[#1])-[#1]</SMARTS>
119
+ </substructure>
120
+ <substructure name="(40) thiophene_amino_Ab(40)">
121
+ <SMARTS>[$([#1]),$([#6](-[#1])-[#1]),$([#6]:[#6])]-c:1:c(:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-[#6])-[#6](=[#8])-[#8])-[$([#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1),$([#6]:1:[#16]:[#6]:[#6]:[#6]:1)]</SMARTS>
122
+ </substructure>
123
+ <substructure name="(41) het_pyridiniums_A(39)">
124
+ <SMARTS>[H]c1c([$([N]),$([H])])ccc2ccc[n+]([$([O;X1]),$([C;H3]),$([#6][#6]:[#6]),$([#6][#6][#8]),$([#6][#6](C)=[#8]),$([#6][#6](N)=[#8]),$([#6][#6][#6])])c12</SMARTS>
125
+ </substructure>
126
+ <substructure name="(42) anthranil_one_A(38)">
127
+ <SMARTS>CC(=O)c1ccccc1[#7;H1][!$([#6]=[#8])]</SMARTS>
128
+ </substructure>
129
+ <substructure name="(43) cyano_imine_A(37)">
130
+ <SMARTS>[#7;H1][#7]=[#6](-[#6]#[#7])-[#6]=[!#6&amp;!#1;!R]</SMARTS>
131
+ </substructure>
132
+ <substructure name="(44) diazox_sulfon_A(36)">
133
+ <SMARTS>[#7](-c:1:c:c:c:c:c:1)-[#16](=[#8])(=[#8])-[#6]:2:[#6]:[#6]:[#6]:[#6]:3:[#7]:[$([#8]),$([#16])]:[#7]:[#6]:2:3</SMARTS>
134
+ </substructure>
135
+ <substructure name="(45) hzone_anil_di_alk(35)">
136
+ <SMARTS>[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])=[#7]-[#7]-[$([#6](=[#8])-[#6](-[#1])(-[#1])-[#16]-[#6]:[#7]),$([#6](=[#8])-[#6](-[#1])(-[#1])-[!#1]:[!#1]:[#7]),$([#6](=[#8])-[#6]:[#6]-[#8]-[#1]),$([#6]:[#7]),$([#6](-[#1])(-[#1])-[#6](-[#1])-[#8]-[#1])])-[#1])-[#1]</SMARTS>
137
+ </substructure>
138
+ <substructure name="(46) rhod_sat_A(33)">
139
+ <SMARTS>[#7]-1-[#6](=[#16])-[#16]-[#6;X4]-[#6]-1=[#8]</SMARTS>
140
+ </substructure>
141
+ <substructure name="(47) hzone_enamin(30)">
142
+ <SMARTS>[#7][#7]=[#6][#6](-[$([#1]),$([#6])])=[#6]([#6])-!@[$([#7]),$([#8])]</SMARTS>
143
+ </substructure>
144
+ <substructure name="(48) pyrrole_B(29)">
145
+ <SMARTS>[#6;X4]c1ccc([#6]:[#6])n1c2ccccc2</SMARTS>
146
+ </substructure>
147
+ <substructure name="(49) thiophene_hydroxy(28)">
148
+ <SMARTS>s1ccc(c1)-[#8;H1]</SMARTS>
149
+ </substructure>
150
+ <substructure name="(50) cyano_pyridone_B(27)">
151
+ <SMARTS>[!#6][#6]1=,:[#7][#6]([#6])=,:[#6](C#N)[#6](=O)[#7]1</SMARTS>
152
+ </substructure>
153
+ <substructure name="(51) imine_one_sixes(27)">
154
+ <SMARTS>[#6]-1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])=[#7]</SMARTS>
155
+ </substructure>
156
+ <substructure name="(52) dyes5A(27)">
157
+ <SMARTS>[#6]=,:[#6]:[#7]([#6])~[#6]:[#6]=,:[#6][#6]~[#6]:[#7]</SMARTS>
158
+ </substructure>
159
+ <substructure name="(53) naphth_amino_A(25)">
160
+ <SMARTS>c1cc2cccc3[#7][#6]=,:[#7]c(c1)c23</SMARTS>
161
+ </substructure>
162
+ <substructure name="(54) naphth_amino_B(25)">
163
+ <SMARTS>[C;X4]1[N;H1]c3cccc2cccc([N;H1]1)c23</SMARTS>
164
+ </substructure>
165
+ <substructure name="(55) ene_one_ester(24)">
166
+ <SMARTS>[#6]-[#8]-[#6](=[#8])-[#6](-[#7][#6])=[#6]-[#6](-[#6])=[#8]</SMARTS>
167
+ </substructure>
168
+ <substructure name="(56) thio_dibenzo(23)">
169
+ <SMARTS>S=[#6]1[#6]=,:[#6][!#6,!#6][#6]=,:[#6]1</SMARTS>
170
+ </substructure>
171
+ <substructure name="(57) cyano_cyano_A(23)">
172
+ <SMARTS>[#6](-[#6]#[#7])(-[#6]#[#7])-[#6](-[$([#6]#[#7]),$([#6]=[#7])])-[#6]#[#7]</SMARTS>
173
+ </substructure>
174
+ <substructure name="(58) hzone_acyl_naphthol(22)">
175
+ <SMARTS>[H]c2c([H])c([H])c1c([H])c(C(=O)NN=C)c(O)c([H])c1c2[H]</SMARTS>
176
+ </substructure>
177
+ <substructure name="(59) het_65_A(21)">
178
+ <SMARTS>O=Cc1cnn2c([#8;H1])ccnc12</SMARTS>
179
+ </substructure>
180
+ <substructure name="(60) imidazole_A(19)">
181
+ <SMARTS>n:1:c(:n(:c(:c:1-c:2:c:c:c:c:c:2)-c:3:c:c:c:c:c:3)-[#1])-[#6]:[!#1]</SMARTS>
182
+ </substructure>
183
+ <substructure name="(61) ene_cyano_A(19)">
184
+ <SMARTS>[#6](-[#6]#[#7])(-[#6]#[#7])=[#6]-c:1:c:c:c:c:c:1</SMARTS>
185
+ </substructure>
186
+ <substructure name="(62) anthranil_acid_A(19)">
187
+ <SMARTS>C=NNc1ccccc1C(=O)[#8;H1]</SMARTS>
188
+ </substructure>
189
+ <substructure name="(63) dyes3A(19)">
190
+ <SMARTS>[#6]-,:[#6]:[#7+]=,:[#6][#6]=[#6][#7][#6;X4]</SMARTS>
191
+ </substructure>
192
+ <substructure name="(64) dhp_bis_amino_CN(19)">
193
+ <SMARTS>[#6]=,:[#6]C1C(C#N)=C(N)SC(N)=C1C#N</SMARTS>
194
+ </substructure>
195
+ <substructure name="(65) het_6_tetrazine(18)">
196
+ <SMARTS>[#7]~[#6]:1:[#7]:[#7]:[#6](:[$([#7]),$([#6]-[#1]),$([#6]-[#7]-[#1])]:[$([#7]),$([#6]-[#7])]:1)-[$([#7]-[#1]),$([#8]-[#6](-[#1])-[#1])]</SMARTS>
197
+ </substructure>
198
+ <substructure name="(66) ene_one_hal(17)">
199
+ <SMARTS>[#6]-[#6]=[#6](-[F,Cl,Br,I])-[#6](=[#8])-[#6]</SMARTS>
200
+ </substructure>
201
+ <substructure name="(67) cyano_imine_B(17)">
202
+ <SMARTS>N#CC(C#N)=NNc1ccccc1</SMARTS>
203
+ </substructure>
204
+ <substructure name="(68) thiaz_ene_B(17)">
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+ <SMARTS>[#6]NC(=O)-!@[#6]1=,:[#6]([$([N]),$(NC(=O)[#6]:[#6])])[#7]([$([#6;H2]-[#6;H1]=[#6;H2]),$([#6]=,:[#6])])[#6](=S)[#16]1</SMARTS>
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+ </substructure>
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+ <substructure name="(69) ene_rhod_B(16)">
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+ <SMARTS>[H]C([$([#6]-[#35]),$([#6]:[#6](-[#1]):[#6](-[F,Cl,Br,I]):[#6]:[#6]-[F,Cl,Br,I]),$([#6]:[#6](-[#1]):[#6](-[#1]):[#6]-[#16]-[#6](-[#1])-[#1]),$([#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]-[#8]-[#6;H2]),$([#6]:1:[#6](-[#6;H2]):[#7](-[#6;H2]):[#6](-[#6;H2]):[#6]:1)])=C1SC(=O)[N]C1=O</SMARTS>
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+ </substructure>
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+ <substructure name="(70) thio_carbonate_A(15)">
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+ <SMARTS>[#7,#8]c2ccc1oc(=[#8,#16])sc1c2</SMARTS>
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+ </substructure>
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+ <substructure name="(71) anil_di_alk_furan_A(15)">
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+ <SMARTS>[#7](-[#6](-[#1])-[#1])(-[#6](-[#1])-[#1])-c:1:c(:c(:c(:o:1)-[#6]=[#7]-[#7](-[#1])-[#6]=[!#6&amp;!#1])-[#1])-[#1]</SMARTS>
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+ </substructure>
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+ <substructure name="(72) ene_five_het_F(15)">
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+ <SMARTS>O=[#6]2[#6](=!@[#6]c1ccccc1)Sc3ccccc23</SMARTS>
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+ </substructure>
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+ <substructure name="(73) anil_di_alk_F(14)">
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+ <SMARTS>c:1:c:c(:c:c:c:1-[#6;X4]-c:2:c:c:c(:c:c:2)-[#7](-[$([#1]),$([#6;X4])])-[$([#1]),$([#6;X4])])-[#7](-[$([#1]),$([#6;X4])])-[$([#1]),$([#6;X4])]</SMARTS>
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+ </substructure>
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+ <substructure name="(74) hzone_anil(14)">
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+ <SMARTS>c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#6]=[#7]-[#7]-[#1]</SMARTS>
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+ </substructure>
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+ <substructure name="(75) het_5_pyrazole_OH(14)">
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+ <SMARTS>c1(nn(c(c1-[$([#1]),$([#6]-[#1])])-[#8]-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#1])-[#6;X4]</SMARTS>
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+ </substructure>
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+ <substructure name="(76) het_thio_666_A(13)">
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+ <SMARTS>c:2(:c:1-[#16]-c:3:c(-[#7](-c:1:c(:c(:c:2-[#1])-[#1])-[#1])-[$([#1]),$([#6](-[#1])(-[#1])-[#1]),$([#6](-[#1])(-[#1])-[#6]-[#1])]):c(:c(~[$([#1]),$([#6]:[#6])]):c(:c:3-[#1])-[$([#1]),$([#7](-[#1])-[#1]),$([#8]-[#6;X4])])~[$([#1]),$([#7](-[#1])-[#6;X4]),$([#6]:[#6])])-[#1]</SMARTS>
230
+ </substructure>
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+ <substructure name="(77) styrene_A(13)">
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+ <SMARTS>[#6]-2-[#6]-c:1:c(:c:c:c:c:1)-[#6](-c:3:c:c:c:c:c-2:3)=[#6]-[#6]</SMARTS>
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+ </substructure>
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+ <substructure name="(78) ene_rhod_C(13)">
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+ <SMARTS>[#16]-1-[#6](=[#7]-[#6]:[#6])-[#7](-[$([#1]),$([#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#8]),$([#6]:[#6])])-[#6](=[#8])-[#6]-1=[#6](-[#1])-[$([#6]:[#6]:[#6]-[#17]),$([#6]:[!#6&amp;!#1])]</SMARTS>
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+ </substructure>
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+ <substructure name="(79) dhp_amino_CN_A(13)">
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+ <SMARTS>[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#6]=[#6])-[#8]-1)-[#6](-[#1])-[#1]</SMARTS>
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+ </substructure>
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+ <substructure name="(80) cyano_imine_C(12)">
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+ <SMARTS>[#8]=[#16](=[#8])-[#6](-[#6]#[#7])=[#7]-[#7]-[#1]</SMARTS>
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+ </substructure>
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+ <substructure name="(81) thio_urea_A(12)">
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+ <SMARTS>c:1:c:c:c:c:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2</SMARTS>
245
+ </substructure>
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+ <substructure name="(82) thiophene_amino_B(12)">
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+ <SMARTS>c:1:c(:c:c:c:c:1)-[#7](-[#1])-c:2:c(:c(:c(:s:2)-[$([#6]=[#8]),$([#6]#[#7]),$([#6](-[#8]-[#1])=[#6])])-[#7])-[$([#6]#[#7]),$([#6](:[#7]):[#7])]</SMARTS>
248
+ </substructure>
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+ <substructure name="(83) keto_keto_beta_B(12)">
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+ <SMARTS>[#6;X4]-1-[#6](=[#8])-[#7]-[#7]-[#6]-1=[#8]</SMARTS>
251
+ </substructure>
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+ <substructure name="(84) keto_phenone_A(11)">
253
+ <SMARTS>c:1:c-3:c(:c:c:c:1)-[#6]:2:[#7]:[!#1]:[#6]:[#6]:[#6]:2-[#6]-3=[#8]</SMARTS>
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+ </substructure>
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+ <substructure name="(85) cyano_pyridone_C(11)">
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+ <SMARTS>[#6]-1(-[#6](=[#6](-[#6]#[#7])-[#6](~[#8])~[#7]~[#6]-1~[#8])-[#6](-[#1])-[#1])=[#6](-[#1])-[#6]:[#6]</SMARTS>
257
+ </substructure>
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+ <substructure name="(86) thiaz_ene_C(11)">
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+ <SMARTS>[#6]-1(=[#6](-!@[#6]=[#7])-[#16]-[#6](-[#7]-1)=[#8])-[$([F,Cl,Br,I]),$([#7+](:[#6]):[#6])]</SMARTS>
260
+ </substructure>
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+ <substructure name="(87) hzone_thiophene_A(11)">
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+ <SMARTS>c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1]):[!#6&amp;!#1]:[#6](:[#6]:2-[#6](-[#1])=[#7]-[#7](-[#1])-[$([#6]:1:[#7]:[#6]:[#6](-[#1]):[#16]:1),$([#6]:[#6](-[#1]):[#6]-[#1]),$([#6]:[#7]:[#6]:[#7]:[#6]:[#7]),$([#6]:[#7]:[#7]:[#7]:[#7])])-[$([#1]),$([#8]-[#1]),$([#6](-[#1])-[#1])]</SMARTS>
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+ </substructure>
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+ <substructure name="(88) ene_quin_methide(10)">
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+ <SMARTS>[!#1]:[!#1]-[#6](-[$([#1]),$([#6]#[#7])])=[#6]-1-[#6]=:[#6]-[#6](=[$([#8]),$([#7;!R])])-[#6]=:[#6]-1</SMARTS>
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+ </substructure>
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+ <substructure name="(89) het_thio_676_A(10)">
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+ <SMARTS>c:1:c:c-2:c(:c:c:1)-[#6]-[#6](-c:3:c(-[#16]-2):c(:c(-[#1]):c(:c:3-[#1])-[$([#1]),$([#8]),$([#16;X2]),$([#6;X4]),$([#7](-[$([#1]),$([#6;X4])])-[$([#1]),$([#6;X4])])])-[#1])-[#7](-[$([#1]),$([#6;X4])])-[$([#1]),$([#6;X4])]</SMARTS>
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+ </substructure>
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+ <substructure name="(90) ene_five_het_G(10)">
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+ <SMARTS>[#6]-1(=[#6])-[#6](-[#7,#16,#8][#6](-[!#1])=[#7]-1)=[#8]</SMARTS>
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+ </substructure>
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+ <substructure name="(91) acyl_het_A(9)">
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+ <SMARTS>[#7+](:[!#1]:[!#1]:[!#1])-[!#1]=[#8]</SMARTS>
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+ </substructure>
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+ <substructure name="(92) anil_di_alk_G(9)">
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+ <SMARTS>[#6;X4]-[#7](-[#6;X4])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6]2=:[#7][#6]:[#6]:[!#1]2)-[#1])-[#1]</SMARTS>
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+ </substructure>
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+ <substructure name="(93) dhp_keto_A(9)">
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+ <SMARTS>[#7]-1(-[$([#6;X4]),$([#1])])-[#6]=:[#6](-[#6](=[#8])-[#6]:[#6]:[#6])-[#6](-[#6])-[#6](=[#6]-1-[#6](-[#1])(-[#1])-[#1])-[$([#6]=[#8]),$([#6]#[#7])]</SMARTS>
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+ </substructure>
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+ <substructure name="(94) thio_urea_B(9)">
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+ <SMARTS>c:1:c:c:c:c:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2</SMARTS>
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+ </substructure>
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+ <substructure name="(95) anil_alk_bim(9)">
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+ <SMARTS>c:1:3:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c:c:c:c:c:2)-[#1]):n:c(-[#1]):n:3-[#6]</SMARTS>
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+ </substructure>
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+ <substructure name="(96) imine_imine_A(9)">
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+ <SMARTS>c:1:c:c-2:c(:c:c:1)-[#7]=[#6]-[#6]-2=[#7;!R]</SMARTS>
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+ </substructure>
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+ <substructure name="(97) thio_urea_C(9)">
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+ <SMARTS>c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-[#6](=[#8])-[#6]-2:[!#1]:[!#6&amp;!#1]:[#6]:[#6]-2</SMARTS>
293
+ </substructure>
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+ <substructure name="(98) imine_one_fives_B(9)">
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+ <SMARTS>[#7;!R]=[#6]-2-[#6](=[#8])-c:1:c:c:c:c:c:1-[#16]-2</SMARTS>
296
+ </substructure>
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+ <substructure name="(99) dhp_amino_CN_B(9)">
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+ <SMARTS>[$([#7](-[#1])-[#1]),$([#8]-[#1])]-[#6]-2=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-c:1:c(:n(-[#6]):n:c:1)-[#8]-2</SMARTS>
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+ </substructure>
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+ <substructure name="(100) anil_OC_no_alk_A(8)">
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+ <SMARTS>[#7](-[#1])(-[#1])-c:1:c(:c(:c(:n:c:1-[#1])-[#8]-c:2:c:c:c:c:c:2)-[#1])-[#1]</SMARTS>
302
+ </substructure>
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+ <substructure name="(101) het_thio_66_one(8)">
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+ <SMARTS>[#6](=[#8])-[#6]-1=[#6]-[#7]-c:2:c(-[#16]-1):c:c:c:c:2</SMARTS>
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+ </substructure>
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+ <substructure name="(102) styrene_B(8)">
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+ <SMARTS>c:1:c:c-2:c(:c:c:1)-[#6](-c:3:c(-[$([#16;X2]),$([#6;X4])]-2):c:c:c(:c:3)-[$([#1]),$([#17]),$([#6;X4])])=[#6]-[#6]</SMARTS>
308
+ </substructure>
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+ <substructure name="(103) het_thio_5_A(8)">
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+ <SMARTS>[#6](-[#1])(-[#1])-[#16;X2]-c:1:n:c(:c(:n:1-!@[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2)-[#1]</SMARTS>
311
+ </substructure>
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+ <substructure name="(104) anil_di_alk_ene_A(8)">
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+ <SMARTS>[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6]-2=[#6](-[#1])-c:1:c(:c:c:c:c:1)-[#16;X2]-c:3:c-2:c:c:c:c:3</SMARTS>
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+ </substructure>
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+ <substructure name="(105) ene_rhod_D(8)">
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+ <SMARTS>[#16]-1-[#6](=!@[#7]-[$([#1]),$([#7](-[#1])-[#6]:[#6])])-[#7](-[$([#1]),$([#6]:[#7]:[#6]:[#6]:[#16])])-[#6](=[#8])-[#6]-1=[#6](-[#1])-[#6]:[#6]-[$([#17]),$([#8]-[#6]-[#1])]</SMARTS>
317
+ </substructure>
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+ <substructure name="(106) ene_rhod_E(8)">
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+ <SMARTS>[#16]-1-[#6](=[#8])-[#7]-[#6](=[#16])-[#6]-1=[#6](-[#1])-[#6]:[#6]</SMARTS>
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+ </substructure>
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+ <substructure name="(107) anil_OH_alk_A(8)">
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+ <SMARTS>c:1:c(:c:c:c:c:1)-[#6](-[#1])(-[#1])-[#7](-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#1])-[#1])-[#1]</SMARTS>
323
+ </substructure>
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+ <substructure name="(108) pyrrole_C(8)">
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+ <SMARTS>n1(-[#6;X4])c(c(-[#1])c(c1-[#6]:[#6])-[#1])-[#6](-[#1])-[#1]</SMARTS>
326
+ </substructure>
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+ <substructure name="(109) thio_urea_D(8)">
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+ <SMARTS>c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-c:2:c:c:c:c:c:2</SMARTS>
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+ </substructure>
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+ <substructure name="(110) thiaz_ene_D(8)">
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+ <SMARTS>[#7](-c:1:c:c:c:c:c:1)-c2[n+]c(cs2)-c:3:c:c:c:c:c:3</SMARTS>
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+ </substructure>
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+ <substructure name="(111) ene_rhod_F(8)">
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+ <SMARTS>n:1:c:c:c(:c:1-[#6](-[#1])-[#1])-[#6](-[#1])=[#6]-2-[#6](=[#8])-[#7]-[#6](=[!#6&amp;!#1])-[#7]-2</SMARTS>
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+ </substructure>
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+ <substructure name="(112) thiaz_ene_E(8)">
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+ <SMARTS>[#6]-1(=[#6](-[#6](-[#1])(-[#6])-[#6])-[#16]-[#6](-[#7]-1-[$([#1]),$([#6](-[#1])-[#1])])=[#8])-[#16]-[#6;R]</SMARTS>
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+ </substructure>
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+ <substructure name="(113) het_65_B(7)">
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+ <SMARTS>[!#1]:1:[!#1]-2:[!#1](:[!#1]:[!#1]:[!#1]:1)-[#7](-[#1])-[#7](-[#6]-2=[#8])-[#6]</SMARTS>
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+ </substructure>
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+ <substructure name="(114) keto_keto_beta_C(7)">
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+ <SMARTS>c:1:c:c-2:c(:c:c:1)-[#6](=[#6](-[#6]-2=[#8])-[#6])-[#8]-[#1]</SMARTS>
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+ </substructure>
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+ <substructure name="(115) het_66_A(7)">
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+ <SMARTS>c:2:c:c:1:n:n:c(:n:c:1:c:c:2)-[#6](-[#1])(-[#1])-[#6]=[#8]</SMARTS>
347
+ </substructure>
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+ <substructure name="(116) thio_urea_E(7)">
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+ <SMARTS>c:1:c:c:c:c:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:n:c:c:c:c:2</SMARTS>
350
+ </substructure>
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+ <substructure name="(117) thiophene_amino_C(7)">
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+ <SMARTS>[#6](-[#1])-[#6](-[#1])(-[#1])-c:1:c(:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-[#6]-[#6]-[#6]=[#8])-[$([#6](=[#8])-[#8]),$([#6]#[#7])])-[#6](-[#1])-[#1]</SMARTS>
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+ </substructure>
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+ <substructure name="(118) hzone_phenone(7)">
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+ <SMARTS>[#6](-c:1:c(:c(:c(:c:c:1-[#1])-[$([#6;X4]),$([#1])])-[#1])-[#1])(-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[$([#1]),$([#17])])-[#1])-[#1])=[$([#7]-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]),$([#7]-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]),$([#7]-[#7](-[#1])-[#6](=[#7]-[#1])-[#7](-[#1])-[#1]),$([#6](-[#1])-[#7])]</SMARTS>
356
+ </substructure>
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+ <substructure name="(119) ene_rhod_G(7)">
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+ <SMARTS>[#8](-[#1])-[#6](=[#8])-c:1:c:c(:c:c:c:1)-[#6]:[!#1]:[#6]-[#6](-[#1])=[#6]-2-[#6](=[!#6&amp;!#1])-[#7]-[#6](=[!#6&amp;!#1])-[!#6&amp;!#1]-2</SMARTS>
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+ </substructure>
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+ <substructure name="(120) ene_cyano_B(7)">
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+ <SMARTS>[#6]-1(=[#6]-[#6](-c:2:c:c(:c(:n:c-1:2)-[#7](-[#1])-[#1])-[#6]#[#7])=[#6])-[#6]#[#7]</SMARTS>
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+ </substructure>
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+ <substructure name="(121) dhp_amino_CN_C(7)">
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+ <SMARTS>[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#6]:[#6])-[#8]-1)-[#6]#[#7]</SMARTS>
365
+ </substructure>
366
+ <substructure name="(122) het_5_A(7)">
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+ <SMARTS>[#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#6]=[#8])-[#6;X4]-[#6]-2=[#8]</SMARTS>
368
+ </substructure>
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+ <substructure name="(123) ene_five_het_H(6)">
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+ <SMARTS>[#7]-1=[#6]-[#6](-[#6](-[#7]-1)=[#16])=[#6]</SMARTS>
371
+ </substructure>
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+ <substructure name="(124) thio_amide_A(6)">
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+ <SMARTS>c1(coc(c1-[#1])-[#6](=[#16])-[#7]-2-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[!#1]-[#6](-[#1])(-[#1])-[#6]-2(-[#1])-[#1])-[#1]</SMARTS>
374
+ </substructure>
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+ <substructure name="(125) ene_cyano_C(6)">
376
+ <SMARTS>[#6]=[#6](-[#6]#[#7])-[#6](=[#7]-[#1])-[#7]-[#7]</SMARTS>
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+ </substructure>
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+ <substructure name="(126) hzone_furan_A(6)">
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+ <SMARTS>c:1(:c(:c(:c(:o:1)-[$([#1]),$([#6](-[#1])-[#1])])-[#1])-[#1])-[#6](-[$([#1]),$([#6](-[#1])-[#1])])=[#7]-[#7](-[#1])-c:2:n:c:c:s:2</SMARTS>
380
+ </substructure>
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+ <substructure name="(127) anil_di_alk_H(6)">
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+ <SMARTS>c:1(:c(:c(:c(:c(:c:1-[#7](-[#1])-[#16](=[#8])(=[#8])-[#6]:2:[#6]:[!#1]:[#6]:[#6]:[#6]:2)-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#1]</SMARTS>
383
+ </substructure>
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+ <substructure name="(128) het_65_C(6)">
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+ <SMARTS>n2c1ccccn1c(c2-[$([#6](-[!#1])=[#6](-[#1])-[#6]:[#6]),$([#6]:[#8]:[#6])])-[#7]-[#6]:[#6]</SMARTS>
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+ </substructure>
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+ <substructure name="(129) thio_urea_F(6)">
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+ <SMARTS>[#6]-1-[#7](-[#1])-[#7](-[#1])-[#6](=[#16])-[#7]-[#7]-1-[#1]</SMARTS>
389
+ </substructure>
390
+ <substructure name="(130) ene_five_het_I(6)">
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+ <SMARTS>c:1(:c:c:c:o:1)-[#6](-[#1])=!@[#6]-3-[#6](=[#8])-c:2:c:c:c:c:c:2-[!#6&amp;!#1]-3</SMARTS>
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+ </substructure>
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+ <substructure name="(131) keto_keto_gamma(5)">
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+ <SMARTS>[#8]=[#6]-1-[#6;X4]-[#6]-[#6](=[#8])-c:2:c:c:c:c:c-1:2</SMARTS>
395
+ </substructure>
396
+ <substructure name="(132) quinone_B(5)">
397
+ <SMARTS>c:1:c:c-2:c(:c:c:1)-[#6](-c3cccc4noc-2c34)=[#8]</SMARTS>
398
+ </substructure>
399
+ <substructure name="(133) het_6_pyridone_OH(5)">
400
+ <SMARTS>[#8](-[#1])-c:1:n:c(:c:c:c:1)-[#8]-[#1]</SMARTS>
401
+ </substructure>
402
+ <substructure name="(134) hzone_naphth_A(5)">
403
+ <SMARTS>c:1:2:c(:c(:c(:c(:c:1:c(:c(:c(:c:2-[#1])-[#1])-[#6]=[#7]-[#7](-[#1])-[$([#6]:[#6]),$([#6]=[#16])])-[#1])-[#1])-[#1])-[#1])-[#1]</SMARTS>
404
+ </substructure>
405
+ <substructure name="(135) thio_ester_A(5)">
406
+ <SMARTS>[#6]-1=[#6](-[#16]-[#6](-[#6]=[#6]-1)=[#16])-[#7]</SMARTS>
407
+ </substructure>
408
+ <substructure name="(136) ene_misc_A(5)">
409
+ <SMARTS>[#6]-1=[#6]-[#6](-[#8]-[#6]-1-[#8])(-[#8])-[#6]</SMARTS>
410
+ </substructure>
411
+ <substructure name="(137) cyano_pyridone_D(5)">
412
+ <SMARTS>[#8]=[#6]-1-[#6](=[#6]-[#6](=[#7]-[#7]-1)-[#6]=[#8])-[#6]#[#7]</SMARTS>
413
+ </substructure>
414
+ <substructure name="(138) het_65_Db(5)">
415
+ <SMARTS>C3=CN1C(=NC(=C1-[#7]-[#6])-c:2:c:c:c:c:n:2)C=C3</SMARTS>
416
+ </substructure>
417
+ <substructure name="(139) het_666_A(5)">
418
+ <SMARTS>[#7]N-2-c:1:c:c:c:c:c:1-[#6](=[#7])-c:3:c-2:c:c:c:c:3</SMARTS>
419
+ </substructure>
420
+ <substructure name="(140) diazox_sulfon_B(5)">
421
+ <SMARTS>c:1:c(:c:c:c:c:1)-[#7]-2-[#6](-[#1])-[#6](-[#1])-[#7](-[#6](-[#1])-[#6]-2-[#1])-[#16](=[#8])(=[#8])-c:3:c:c:c:c:4:n:s:n:c:3:4</SMARTS>
422
+ </substructure>
423
+ <substructure name="(141) anil_NH_alk_A(5)">
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+ <SMARTS>c:1(:c(:c-2:c(:c(:c:1-[#1])-[#1])-[#7](-[#6](-[#7]-2-[#1])=[#8])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])-[#1]</SMARTS>
425
+ </substructure>
426
+ <substructure name="(142) sulfonamide_C(5)">
427
+ <SMARTS>c:1(:c(:c-3:c(:c(:c:1-[#7](-[#1])-[#16](=[#8])(=[#8])-c:2:c:c:c(:c:c:2)-[!#6&amp;!#1])-[#1])-[#8]-[#6](-[#8]-3)(-[#1])-[#1])-[#1])-[#1]</SMARTS>
428
+ </substructure>
429
+ <substructure name="(143) het_thio_N_55(5)">
430
+ <SMARTS>[#6](-[#1])-[#6]:2:[#7]:[#7](-c:1:c:c:c:c:c:1):[#16]:3:[!#6&amp;!#1]:[!#1]:[#6]:[#6]:2:3</SMARTS>
431
+ </substructure>
432
+ <substructure name="(144) keto_keto_beta_D(5)">
433
+ <SMARTS>[#8]=[#6]-[#6]=[#6](-[#1])-[#8]-[#1]</SMARTS>
434
+ </substructure>
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+ <substructure name="(145) ene_rhod_H(5)">
436
+ <SMARTS>[#7]-1-2-[#6](=[#7]-[#6](=[#8])-[#6](=[#7]-1)-[#6](-[#1])-[#1])-[#16]-[#6](=[#6](-[#1])-[#6]:[#6])-[#6]-2=[#8]</SMARTS>
437
+ </substructure>
438
+ <substructure name="(146) imine_ene_A(5)">
439
+ <SMARTS>[#6]:[#6]-[#6](-[#1])=[#6](-[#1])-[#6](-[#1])=[#7]-[#7](-[#6;X4])-[#6;X4]</SMARTS>
440
+ </substructure>
441
+ <substructure name="(147) het_thio_656a(5)">
442
+ <SMARTS>c:1:3:c(:c:c:c:c:1):c:2:n:n:c(-[#16]-[#6](-[#1])(-[#1])-[#6]=[#8]):n:c:2:n:3-[#6](-[#1])(-[#1])-[#6](-[#1])=[#6](-[#1])-[#1]</SMARTS>
443
+ </substructure>
444
+ <substructure name="(148) pyrrole_D(5)">
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+ <SMARTS>n1(-[#6])c(c(-[#1])c(c1-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6](=[#16])-[#7]-[#1])-[#1])-[#1]</SMARTS>
446
+ </substructure>
447
+ <substructure name="(149) pyrrole_E(5)">
448
+ <SMARTS>n2(-[#6]:1:[!#1]:[!#6&amp;!#1]:[!#1]:[#6]:1-[#1])c(c(-[#1])c(c2-[#6;X4])-[#1])-[#6;X4]</SMARTS>
449
+ </substructure>
450
+ <substructure name="(150) thio_urea_G(5)">
451
+ <SMARTS>c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-[#6]([#7;R])[#7;R]</SMARTS>
452
+ </substructure>
453
+ <substructure name="(151) anisol_A(5)">
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+ <SMARTS>c:1(:c(:c(:c(:c(:c:1-[$([#1]),$([#6](-[#1])-[#1])])-[#1])-[#8]-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[$([#7](-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]),$([#6](-[#1])(-[#6](-[#1])-[#1])-[#7](-[#1])-[#6](=[#16])-[#7]-[#1])])-[#1])-[#8]-[#6](-[#1])-[#1]</SMARTS>
455
+ </substructure>
456
+ <substructure name="(152) pyrrole_F(5)">
457
+ <SMARTS>n2(-[#6]:1:[#6](-[#6]#[#7]):[#6]:[#6]:[!#6&amp;!#1]:1)c(c(-[#1])c(c2)-[#1])-[#1]</SMARTS>
458
+ </substructure>
459
+ <substructure name="(153) dhp_amino_CN_D(5)">
460
+ <SMARTS>[#7](-[#1])(-[#1])-[#6]-2=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-c:1:c(:c:c:s:1)-[#8]-2</SMARTS>
461
+ </substructure>
462
+ <substructure name="(154) thiazole_amine_A(4)">
463
+ <SMARTS>[#7](-[#1])-c:1:n:c(:c:s:1)-c:2:c:n:c(-[#7](-[#1])-[#1]):s:2</SMARTS>
464
+ </substructure>
465
+ <substructure name="(155) het_6_imidate_A(4)">
466
+ <SMARTS>[#7]=[#6]-1-[#7](-[#1])-[#6](=[#6](-[#7]-[#1])-[#7]=[#7]-1)-[#7]-[#1]</SMARTS>
467
+ </substructure>
468
+ <substructure name="(156) anil_OC_no_alk_B(4)">
469
+ <SMARTS>c:1:c(:c:2:c(:c:c:1):c:c:c:c:2)-[#8]-c:3:c(:c(:c(:c(:c:3-[#1])-[#1])-[#7]-[#1])-[#1])-[#1]</SMARTS>
470
+ </substructure>
471
+ <substructure name="(157) styrene_C(4)">
472
+ <SMARTS>c:1:c:c-2:c(:c:c:1)-[#6]-[#16]-c3c(-[#6]-2=[#6])ccs3</SMARTS>
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+ </substructure>
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+ <substructure name="(158) azulene(4)">
475
+ <SMARTS>c:2:c:c:c:1:c(:c:c:c:1):c:c:2</SMARTS>
476
+ </substructure>
477
+ <substructure name="(159) furan_acid_A(4)">
478
+ <SMARTS>c:1(:c(:c(:c(:o:1)-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#8]-[#6]:[#6])-[#1])-[#6](=[#8])-[#8]-[#1]</SMARTS>
479
+ </substructure>
480
+ <substructure name="(160) cyano_pyridone_E(4)">
481
+ <SMARTS>[!#1]:[#6]-[#6]-1=[#6](-[#1])-[#6](=[#6](-[#6]#[#7])-[#6](=[#8])-[#7]-1-[#1])-[#6]:[#8]</SMARTS>
482
+ </substructure>
483
+ <substructure name="(161) anil_alk_thio(4)">
484
+ <SMARTS>[#6]-1-3=[#6](-[#6](-[#7]-c:2:c:c:c:c:c-1:2)(-[#6])-[#6])-[#16]-[#16]-[#6]-3=[!#1]</SMARTS>
485
+ </substructure>
486
+ <substructure name="(162) anil_di_alk_I(4)">
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+ <SMARTS>c:1(:c(:c(:c(:c(:c:1-[#7](-[#1])-[#6](=[#8])-c:2:c:c:c:c:c:2)-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#1]</SMARTS>
488
+ </substructure>
489
+ <substructure name="(163) het_thio_6_furan(4)">
490
+ <SMARTS>[#6](-[#1])(-[#1])-[#16;X2]-c:1:n:n:c(:c(:n:1)-c:2:c(:c(:c(:o:2)-[#1])-[#1])-[#1])-c:3:c(:c(:c(:o:3)-[#1])-[#1])-[#1]</SMARTS>
491
+ </substructure>
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+ <substructure name="(164) anil_di_alk_ene_B(4)">
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+ <SMARTS>[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6]-2=[#6]-c:1:c(:c:c:c:c:1)-[#6]-2(-[#1])-[#1]</SMARTS>
494
+ </substructure>
495
+ <substructure name="(165) imine_one_B(4)">
496
+ <SMARTS>[#7](-[#1])(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#6](=[#8])-[#6](-[#1])-[#1])-[#7](-[#1])-[$([#7]-[#1]),$([#6]:[#6])]</SMARTS>
497
+ </substructure>
498
+ <substructure name="(166) anil_OC_alk_A(4)">
499
+ <SMARTS>c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1]):o:c:3:c(-[#1]):c(:c(-[#8]-[#6](-[#1])-[#1]):c(:c:2:3)-[#1])-[#7](-[#1])-[#6](-[#1])-[#1]</SMARTS>
500
+ </substructure>
501
+ <substructure name="(167) ene_five_het_J(4)">
502
+ <SMARTS>[#16]=[#6]-1-[#7](-[#1])-[#6]=[#6]-[#6]-2=[#6]-1-[#6](=[#8])-[#8]-[#6]-2=[#6]-[#1]</SMARTS>
503
+ </substructure>
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+ <substructure name="(168) pyrrole_G(4)">
505
+ <SMARTS>n2(-c:1:c(:c:c(:c(:c:1)-[#1])-[$([#7](-[#1])-[#1]),$([#6]:[#7])])-[#1])c(c(-[#1])c(c2-[#1])-[#1])-[#1]</SMARTS>
506
+ </substructure>
507
+ <substructure name="(169) ene_five_het_K(4)">
508
+ <SMARTS>n1(-[#6])c(c(-[#1])c(c1-[#6](-[#1])=[#6]-2-[#6](=[#8])-[!#6&amp;!#1]-[#6]=:[!#1]-2)-[#1])-[#1]</SMARTS>
509
+ </substructure>
510
+ <substructure name="(170) cyano_ene_amine_B(4)">
511
+ <SMARTS>[#6]=[#6]-[#6](-[#6]#[#7])(-[#6]#[#7])-[#6](-[#6]#[#7])=[#6]-[#7](-[#1])-[#1]</SMARTS>
512
+ </substructure>
513
+ <substructure name="(171) thio_ester_B(4)">
514
+ <SMARTS>[#6]:[#6]-[#6](=[#16;X1])-[#16;X2]-[#6](-[#1])-[$([#6](-[#1])-[#1]),$([#6]:[#6])]</SMARTS>
515
+ </substructure>
516
+ <substructure name="(172) ene_five_het_L(4)">
517
+ <SMARTS>[#8]=[#6]-3-[#6](=!@[#6](-[#1])-c:1:c:n:c:c:1)-c:2:c:c:c:c:c:2-[#7]-3</SMARTS>
518
+ </substructure>
519
+ <substructure name="(173) hzone_thiophene_B(4)">
520
+ <SMARTS>c:1(:c(:c(:c(:s:1)-[#1])-[#1])-[$([#1]),$([#6](-[#1])-[#1])])-[#6](-[#1])=[#7]-[#7](-[#1])-c:2:c:c:c:c:c:2</SMARTS>
521
+ </substructure>
522
+ <substructure name="(174) dhp_amino_CN_E(4)">
523
+ <SMARTS>[#6](-[#1])(-[#1])-[#16;X2]-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](-[#6]#[#7])-[#6](=[#8])-[#7]-1</SMARTS>
524
+ </substructure>
525
+ <substructure name="(175) het_5_B(4)">
526
+ <SMARTS>[#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#7](-[#1])-[#6]=[#8])-[#6](-[#1])(-[#1])-[#6]-2=[#8]</SMARTS>
527
+ </substructure>
528
+ <substructure name="(176) imine_imine_B(3)">
529
+ <SMARTS>[#6]:[#6]-[#6](-[#1])=[#6](-[#1])-[#6](-[#1])=[#7]-[#7]=[#6]</SMARTS>
530
+ </substructure>
531
+ <substructure name="(177) thiazole_amine_B(3)">
532
+ <SMARTS>c:1(:c:c:c(:c:c:1)-[#6](-[#1])-[#1])-c:2:c(:s:c(:n:2)-[#7](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#1]</SMARTS>
533
+ </substructure>
534
+ <substructure name="(178) imine_ene_one_A(3)">
535
+ <SMARTS>[#6]-2(-[#6]=[#7]-c:1:c:c:c:c:c:1-[#7]-2)=[#6](-[#1])-[#6]=[#8]</SMARTS>
536
+ </substructure>
537
+ <substructure name="(179) diazox_A(3)">
538
+ <SMARTS>[#8](-c:1:c:c:c:c:c:1)-c:3:c:c:2:n:o:n:c:2:c:c:3</SMARTS>
539
+ </substructure>
540
+ <substructure name="(180) ene_one_A(3)">
541
+ <SMARTS>[!#1]:1:[!#1]:[!#1]:[!#1](:[!#1]:[!#1]:1)-[#6](-[#1])=[#6](-[#1])-[#6](-[#7]-c:2:c:c:c:3:c(:c:2):c:c:c(:n:3)-[#7](-[#6])-[#6])=[#8]</SMARTS>
542
+ </substructure>
543
+ <substructure name="(181) anil_OC_no_alk_C(3)">
544
+ <SMARTS>[#7](-[#1])(-[#1])-c:1:c(:c:c:c:n:1)-[#8]-[#6](-[#1])(-[#1])-[#6]:[#6]</SMARTS>
545
+ </substructure>
546
+ <substructure name="(182) thiazol_SC_A(3)">
547
+ <SMARTS>[#6]-[#16;X2]-c:1:n:c(:c:s:1)-[#1]</SMARTS>
548
+ </substructure>
549
+ <substructure name="(183) het_666_B(3)">
550
+ <SMARTS>c:1:c-3:c(:c:c:c:1)-[#7](-c:2:c:c:c:c:c:2-[#8]-3)-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]</SMARTS>
551
+ </substructure>
552
+ <substructure name="(184) furan_A(3)">
553
+ <SMARTS>c:1(:c(:c(:c(:o:1)-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#8]-[#1])-[#6]#[#6]-[#6;X4]</SMARTS>
554
+ </substructure>
555
+ <substructure name="(185) colchicine_A(3)">
556
+ <SMARTS>[#6]-1(-[#6](=[#6]-[#6]=[#6]-[#6]=[#6]-1)-[#7]-[#1])=[#7]-[#6]</SMARTS>
557
+ </substructure>
558
+ <substructure name="(186) thiophene_C(3)">
559
+ <SMARTS>[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])=[#6]-[#6](=[#8])-c:1:c(-[#16;X2]):s:c(:c:1)-[$([#6]#[#7]),$([#6]=[#8])]</SMARTS>
560
+ </substructure>
561
+ <substructure name="(187) anil_OC_alk_B(3)">
562
+ <SMARTS>c:1:3:c(:c:c:c:c:1)-[#7]-2-[#6](=[#8])-[#6](=[#6](-[F,Cl,Br,I])-[#6]-2=[#8])-[#7](-[#1])-[#6]:[#6]:[#6]:[#6](-[#8]-[#6](-[#1])-[#1]):[#6]:[#6]:3</SMARTS>
563
+ </substructure>
564
+ <substructure name="(188) het_thio_66_A(3)">
565
+ <SMARTS>c:1-2:c(:c:c:c:c:1)-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7]=[#6]-2-[#16;X2]-[#6](-[#1])(-[#1])-[#6](=[#8])-c:3:c:c:c:c:c:3</SMARTS>
566
+ </substructure>
567
+ <substructure name="(189) rhod_sat_B(3)">
568
+ <SMARTS>[#7]-2(-c:1:c:c:c:c:c:1-[#6](-[#1])-[#1])-[#6](=[#16])-[#7](-[#6](-[#1])(-[#1])-[!#1]:[!#1]:[!#1]:[!#1]:[!#1])-[#6](-[#1])(-[#1])-[#6]-2=[#8]</SMARTS>
569
+ </substructure>
570
+ <substructure name="(190) ene_rhod_I(3)">
571
+ <SMARTS>[#7]-2(-[#6](-[#1])-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](=[#6](-[#1])-c:1:c:c:c:c(:c:1)-[Br])-[#6]-2=[#8]</SMARTS>
572
+ </substructure>
573
+ <substructure name="(191) keto_thiophene(3)">
574
+ <SMARTS>c:1(:c(:c:2:c(:s:1):c:c:c:c:2)-[#6](-[#1])-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]</SMARTS>
575
+ </substructure>
576
+ <substructure name="(192) imine_imine_C(3)">
577
+ <SMARTS>[#7](-[#6](-[#1])-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])=[#7]-[#6](-[#6](-[#1])-[#1])=[#7]-[#7](-[#6](-[#1])-[#1])-[#6]:[#6]</SMARTS>
578
+ </substructure>
579
+ <substructure name="(193) het_65_pyridone_A(3)">
580
+ <SMARTS>[#6]:2(:[#6](-[#6](-[#1])-[#1]):[#6]-1:[#6](-[#7]=[#6](-[#7](-[#6]-1=[!#6&amp;!#1;X1])-[#6](-[#1])-[$([#6](=[#8])-[#8]),$([#6]:[#6])])-[$([#1]),$([#16]-[#6](-[#1])-[#1])]):[!#6&amp;!#1;X2]:2)-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]</SMARTS>
581
+ </substructure>
582
+ <substructure name="(194) thiazole_amine_C(3)">
583
+ <SMARTS>c:1(:n:c(:c(-[#1]):s:1)-[!#1]:[!#1]:[!#1](-[$([#8]-[#6](-[#1])-[#1]),$([#6](-[#1])-[#1])]):[!#1]:[!#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c(-[#1]):c(:c(-[#1]):o:2)-[#1]</SMARTS>
584
+ </substructure>
585
+ <substructure name="(195) het_thio_pyr_A(3)">
586
+ <SMARTS>n:1:c(:c(:c(:c(:c:1-[#16]-[#6]-[#1])-[#6]#[#7])-c:2:c:c:c(:c:c:2)-[#8]-[#6](-[#1])-[#1])-[#1])-[#6]:[#6]</SMARTS>
587
+ </substructure>
588
+ <substructure name="(196) melamine_A(3)">
589
+ <SMARTS>c:1:4:c(:n:c(:n:c:1-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c(:c(:c(:o:2)-[#1])-[#1])-[#1])-[#7](-[#1])-c:3:c:c(:c(:c:c:3-[$([#1]),$([#6](-[#1])-[#1]),$([#16;X2]),$([#8]-[#6]-[#1]),$([#7;X3])])-[$([#1]),$([#6](-[#1])-[#1]),$([#16;X2]),$([#8]-[#6]-[#1]),$([#7;X3])])-[$([#1]),$([#6](-[#1])-[#1]),$([#16;X2]),$([#8]-[#6]-[#1]),$([#7;X3])]):c:c:c:c:4</SMARTS>
590
+ </substructure>
591
+ <substructure name="(197) anil_NH_alk_B(3)">
592
+ <SMARTS>[#7](-[#1])(-[#6]:1:[#6]:[#6]:[!#1]:[#6]:[#6]:1)-c:2:c:c:c(:c:c:2)-[#7](-[#1])-[#6]-[#1]</SMARTS>
593
+ </substructure>
594
+ <substructure name="(198) rhod_sat_C(3)">
595
+ <SMARTS>[#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#7]-[#6]=[#8])-[#16]-[#6](-[#1])(-[#1])-[#6]-2=[#8]</SMARTS>
596
+ </substructure>
597
+ <substructure name="(199) thiophene_amino_D(3)">
598
+ <SMARTS>[#6]=[#6]-[#6](=[#8])-[#7]-c:1:c(:c(:c(:s:1)-[#6](=[#8])-[#8])-[#6]-[#1])-[#6]#[#7]</SMARTS>
599
+ </substructure>
600
+ <substructure name="(200) anil_OC_alk_C(3)">
601
+ <SMARTS>[$([#1]),$([#6](-[#1])-[#1])]-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:n:c:c:n:2</SMARTS>
602
+ </substructure>
603
+ <substructure name="(201) het_thio_65_A(3)">
604
+ <SMARTS>[#6](-[#1])(-[#1])-[#16;X2]-c3nc1c(n(nc1-[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2)nn3</SMARTS>
605
+ </substructure>
606
+ <substructure name="(202) het_thio_656b(3)">
607
+ <SMARTS>[#6]-[#6](=[#8])-[#6](-[#1])(-[#1])-[#16;X2]-c:3:n:n:c:2:c:1:c(:c(:c(:c(:c:1:n(:c:2:n:3)-[#1])-[#1])-[#1])-[#1])-[#1]</SMARTS>
608
+ </substructure>
609
+ <substructure name="(203) thiazole_amine_D(3)">
610
+ <SMARTS>s:1:c(:[n+](-[#6](-[#1])-[#1]):c(:c:1-[#1])-[#6])-[#7](-[#1])-c:2:c:c:c:c:c:2[$([#6](-[#1])-[#1]),$([#6]:[#6])]</SMARTS>
611
+ </substructure>
612
+ <substructure name="(204) thio_urea_H(3)">
613
+ <SMARTS>[#6]-2(=[#16])-[#7](-[#6](-[#1])(-[#1])-c:1:c:c:c:o:1)-[#6](=[#7]-[#7]-2-[#1])-[#6]:[#6]</SMARTS>
614
+ </substructure>
615
+ <substructure name="(205) cyano_pyridone_F(3)">
616
+ <SMARTS>[#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#8])-[#6](=[#6]-[#6](=[#7]-2)-[#6]#[#7])-[#6]#[#7]</SMARTS>
617
+ </substructure>
618
+ <substructure name="(206) rhod_sat_D(3)">
619
+ <SMARTS>[#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#8])-[#16]-[#6](-[#1])(-[#6](-[#1])(-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6])-[#6]-2=[#8]</SMARTS>
620
+ </substructure>
621
+ <substructure name="(207) ene_rhod_J(3)">
622
+ <SMARTS>[#6](-[#1])(-[#1])-[#7]-2-[#6](=[$([#16]),$([#7])])-[!#6&amp;!#1]-[#6](=[#6]-1-[#6](=[#6](-[#1])-[#6]:[#6]-[#7]-1-[#6](-[#1])-[#1])-[#1])-[#6]-2=[#8]</SMARTS>
623
+ </substructure>
624
+ <substructure name="(208) imine_phenol_A(3)">
625
+ <SMARTS>[#6]=[#7;!R]-c:1:c:c:c:c:c:1-[#8]-[#1]</SMARTS>
626
+ </substructure>
627
+ <substructure name="(209) thio_carbonate_B(3)">
628
+ <SMARTS>[#8]=[#6]-2-[#16]-c:1:c(:c(:c:c:c:1)-[#8]-[#6](-[#1])-[#1])-[#8]-2</SMARTS>
629
+ </substructure>
630
+ <substructure name="(210) het_thio_N_5A(3)">
631
+ <SMARTS>[#7]=[#6]-1-[#7]=[#6]-[#7]-[#16]-1</SMARTS>
632
+ </substructure>
633
+ <substructure name="(211) het_thio_N_65A(3)">
634
+ <SMARTS>[#7]-2-[#16]-[#6]-1=[#6](-[#6]:[#6]-[#7]-[#6]-1)-[#6]-2=[#16]</SMARTS>
635
+ </substructure>
636
+ <substructure name="(212) anil_di_alk_J(3)">
637
+ <SMARTS>[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])=[#7]-[#7]=[#6](-[#6])-[#6]:[#6])-[#1])-[#1]</SMARTS>
638
+ </substructure>
639
+ <substructure name="(213) pyrrole_H(3)">
640
+ <SMARTS>n1-2cccc1-[#6]=[#7](-[#6])-[#6]-[#6]-2</SMARTS>
641
+ </substructure>
642
+ <substructure name="(214) ene_cyano_D(3)">
643
+ <SMARTS>[#6](-[#6]#[#7])(-[#6]#[#7])=[#6](-[#16])-[#16]</SMARTS>
644
+ </substructure>
645
+ <substructure name="(215) cyano_cyano_B(3)">
646
+ <SMARTS>[#6]-1(-[#6]#[#7])(-[#6]#[#7])-[#6](-[#1])(-[#6](=[#8])-[#6])-[#6]-1-[#1]</SMARTS>
647
+ </substructure>
648
+ <substructure name="(216) ene_five_het_M(3)">
649
+ <SMARTS>[#6]-1=:[#6]-[#6](-[#6](-[$([#8]),$([#16])]-1)=[#6]-[#6]=[#8])=[#8]</SMARTS>
650
+ </substructure>
651
+ <substructure name="(217) cyano_ene_amine_C(3)">
652
+ <SMARTS>[#6]:[#6]-[#6](=[#8])-[#7](-[#1])-[#6](=[#8])-[#6](-[#6]#[#7])=[#6](-[#1])-[#7](-[#1])-[#6]:[#6]</SMARTS>
653
+ </substructure>
654
+ <substructure name="(218) thio_urea_I(3)">
655
+ <SMARTS>c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#7]=[#6]-c:2:c:n:c:c:2</SMARTS>
656
+ </substructure>
657
+ <substructure name="(219) dhp_amino_CN_F(3)">
658
+ <SMARTS>[#7](-[#1])(-[#1])-[#6]-2=[#6](-[#6]#[#7])-[#6](-[#1])(-c:1:c:c:c:s:1)-[#6](=[#6](-[#6](-[#1])-[#1])-[#8]-2)-[#6](=[#8])-[#8]-[#6]</SMARTS>
659
+ </substructure>
660
+ <substructure name="(220) anthranil_acid_B(3)">
661
+ <SMARTS>c:1:c-3:c(:c:c(:c:1)-[#6](=[#8])-[#7](-[#1])-c:2:c(:c:c:c:c:2)-[#6](=[#8])-[#8]-[#1])-[#6](-[#7](-[#6]-3=[#8])-[#6](-[#1])-[#1])=[#8]</SMARTS>
662
+ </substructure>
663
+ <substructure name="(221) diazox_B(3)">
664
+ <SMARTS>[Cl]-c:2:c:c:1:n:o:n:c:1:c:c:2</SMARTS>
665
+ </substructure>
666
+ <substructure name="(222) thio_aldehyd_A(3)">
667
+ <SMARTS>[#6]-[#6](=[#16])-[#1]</SMARTS>
668
+ </substructure>
669
+ <substructure name="(223) thio_amide_B(2)">
670
+ <SMARTS>[#6;X4]-[#7](-[#1])-[#6](-[#6]:[#6])=[#6](-[#1])-[#6](=[#16])-[#7](-[#1])-c:1:c:c:c:c:c:1</SMARTS>
671
+ </substructure>
672
+ <substructure name="(224) imidazole_B(2)">
673
+ <SMARTS>[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#16]-[#6](-[#1])(-[#1])-c1cn(cn1)-[#1]</SMARTS>
674
+ </substructure>
675
+ <substructure name="(225) thiazole_amine_E(2)">
676
+ <SMARTS>[#8]=[#6]-[#7](-[#1])-c:1:c(-[#6]:[#6]):n:c(-[#6](-[#1])(-[#1])-[#6]#[#7]):s:1</SMARTS>
677
+ </substructure>
678
+ <substructure name="(226) thiazole_amine_F(2)">
679
+ <SMARTS>[#6](-[#1])-[#7](-[#1])-c:1:n:c(:c:s:1)-c2cnc3n2ccs3</SMARTS>
680
+ </substructure>
681
+ <substructure name="(227) thio_ester_C(2)">
682
+ <SMARTS>[#7]-1-[#6](=[#8])-[#6](=[#6](-[#6])-[#16]-[#6]-1=[#16])-[#1]</SMARTS>
683
+ </substructure>
684
+ <substructure name="(228) ene_one_B(2)">
685
+ <SMARTS>[#6](-[#16])(-[#7])=[#6](-[#1])-[#6]=[#6](-[#1])-[#6]=[#8]</SMARTS>
686
+ </substructure>
687
+ <substructure name="(229) quinone_C(2)">
688
+ <SMARTS>[#8]=[#6]-3-c:1:c(:c:c:c:c:1)-[#6]-2=[#6](-[#8]-[#1])-[#6](=[#8])-[#7]-c:4:c-2:c-3:c:c:c:4</SMARTS>
689
+ </substructure>
690
+ <substructure name="(230) keto_naphthol_A(2)">
691
+ <SMARTS>c:1:2:c:c:c:c(:c:1:c(:c:c:c:2)-[$([#8]-[#1]),$([#7](-[#1])-[#1])])-[#6](-[#6])=[#8]</SMARTS>
692
+ </substructure>
693
+ <substructure name="(231) thio_amide_C(2)">
694
+ <SMARTS>[#6](-[#1])(-c:1:c:c:c:c:c:1)(-c:2:c:c:c:c:c:2)-[#6](=[#16])-[#7]-[#1]</SMARTS>
695
+ </substructure>
696
+ <substructure name="(232) phthalimide_misc(2)">
697
+ <SMARTS>[#7]-2(-[#6](=[#8])-c:1:c(:c(:c(:c(:c:1-[#1])-[#6](=[#8])-[#8]-[#1])-[#1])-[#1])-[#6]-2=[#8])-c:3:c(:c:c(:c(:c:3)-[#1])-[#8])-[#1]</SMARTS>
698
+ </substructure>
699
+ <substructure name="(233) sulfonamide_D(2)">
700
+ <SMARTS>c:1:c:c(:c:c:c:1-[#7](-[#1])-[#16](=[#8])=[#8])-[#7](-[#1])-[#16](=[#8])=[#8]</SMARTS>
701
+ </substructure>
702
+ <substructure name="(234) anil_NH_alk_C(2)">
703
+ <SMARTS>[#6](-[#1])-[#7](-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6]-[#1]</SMARTS>
704
+ </substructure>
705
+ <substructure name="(235) het_65_E(2)">
706
+ <SMARTS>s1c(c(c-2c1-[#7](-[#1])-[#6](-[#6](=[#6]-2-[#1])-[#6](=[#8])-[#8]-[#1])=[#8])-[#7](-[#1])-[#1])-[#6](=[#8])-[#7]-[#1]</SMARTS>
707
+ </substructure>
708
+ <substructure name="(236) hzide_naphth(2)">
709
+ <SMARTS>c:2(:c:1:c(:c(:c(:c(:c:1:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#7](-[#1])-[#6]=[#8])-[#1])-[#1])-[#1]</SMARTS>
710
+ </substructure>
711
+ <substructure name="(237) anisol_B(2)">
712
+ <SMARTS>[#6](-[#1])(-[#1])-c:1:c(:c(:c(:c(:c:1-[#8]-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6;X4])-[#1]</SMARTS>
713
+ </substructure>
714
+ <substructure name="(238) thio_carbam_ene(2)">
715
+ <SMARTS>[#6]-1=[#6]-[#7]-[#6](-[#16]-[#6;X4]-1)=[#16]</SMARTS>
716
+ </substructure>
717
+ <substructure name="(239) thio_amide_D(2)">
718
+ <SMARTS>[#6](-[#7](-[#6]-[#1])-[#6]-[#1]):[#6]-[#7](-[#1])-[#6](=[#16])-[#6]-[#1]</SMARTS>
719
+ </substructure>
720
+ <substructure name="(240) het_65_Da(2)">
721
+ <SMARTS>n2nc(c1cccc1c2-[#6])-[#6]</SMARTS>
722
+ </substructure>
723
+ <substructure name="(241) thiophene_D(2)">
724
+ <SMARTS>s:1:c(:c(-[#1]):c(:c:1-[#6](=[#8])-[#7](-[#1])-[#7]-[#1])-[#8]-[#6](-[#1])-[#1])-[#1]</SMARTS>
725
+ </substructure>
726
+ <substructure name="(242) het_thio_6_ene(2)">
727
+ <SMARTS>[#6]-1:[#6]-[#7]=[#6]-[#6](=[#6]-[#7]-[#6])-[#16]-1</SMARTS>
728
+ </substructure>
729
+ <substructure name="(243) cyano_keto_A(2)">
730
+ <SMARTS>[#6](-[#1])(-[#1])-[#6](-[#1])(-[#6]#[#7])-[#6](=[#8])-[#6]</SMARTS>
731
+ </substructure>
732
+ <substructure name="(244) anthranil_acid_C(2)">
733
+ <SMARTS>c2(c(-[#7](-[#1])-[#1])n(-c:1:c:c:c:c:c:1-[#6](=[#8])-[#8]-[#1])nc2-[#6]=[#8])-[$([#6]#[#7]),$([#6]=[#16])]</SMARTS>
734
+ </substructure>
735
+ <substructure name="(245) naphth_amino_C(2)">
736
+ <SMARTS>c:2:c:1:c:c:c:c-3:c:1:c(:c:c:2)-[#7](-[#7]=[#6]-3)-[#1]</SMARTS>
737
+ </substructure>
738
+ <substructure name="(246) naphth_amino_D(2)">
739
+ <SMARTS>c:2:c:1:c:c:c:c-3:c:1:c(:c:c:2)-[#7]-[#7]=[#7]-3</SMARTS>
740
+ </substructure>
741
+ <substructure name="(247) thiazole_amine_G(2)">
742
+ <SMARTS>c1csc(n1)-[#7]-[#7]-[#16](=[#8])=[#8]</SMARTS>
743
+ </substructure>
744
+ <substructure name="(248) het_66_B(2)">
745
+ <SMARTS>c:1:c:c:c:2:c(:c:1):n:c(:n:c:2)-[#7](-[#1])-[#6]-3=[#7]-[#6](-[#6]=[#6]-[#7]-3-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]</SMARTS>
746
+ </substructure>
747
+ <substructure name="(249) coumarin_A(2)">
748
+ <SMARTS>c:1-3:c(:c(:c(:c(:c:1)-[#8]-[#6]-[#1])-[#1])-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#6](=[#8])-[#8]-3</SMARTS>
749
+ </substructure>
750
+ <substructure name="(250) anthranil_acid_D(2)">
751
+ <SMARTS>c:12:c(:c:c:c:n:1)c(c(-[#6](=[#8])~[#8;X1])s2)-[#7](-[#1])-[#1]</SMARTS>
752
+ </substructure>
753
+ <substructure name="(251) het_66_C(2)">
754
+ <SMARTS>c:1:2:n:c(:c(:n:c:1:[#6]:[#6]:[#6]:[!#1]:2)-[#6](-[#1])=[#6](-[#8]-[#1])-[#6])-[#6](-[#1])=[#6](-[#8]-[#1])-[#6]</SMARTS>
755
+ </substructure>
756
+ <substructure name="(252) thiophene_amino_E(2)">
757
+ <SMARTS>c1csc(c1-[#7](-[#1])-[#1])-[#6](-[#1])=[#6](-[#1])-c2cccs2</SMARTS>
758
+ </substructure>
759
+ <substructure name="(253) het_6666_A(2)">
760
+ <SMARTS>c:2:c:c:1:n:c:3:c(:n:c:1:c:c:2):c:c:c:4:c:3:c:c:c:c:4</SMARTS>
761
+ </substructure>
762
+ <substructure name="(254) sulfonamide_E(2)">
763
+ <SMARTS>[#6]:[#6]-[#7](-[#1])-[#16](=[#8])(=[#8])-[#7](-[#1])-[#6]:[#6]</SMARTS>
764
+ </substructure>
765
+ <substructure name="(255) anil_di_alk_K(2)">
766
+ <SMARTS>c:1:c:c(:c:c:c:1-[#7](-[#1])-[#1])-[#7](-[#6;X3])-[#6;X3]</SMARTS>
767
+ </substructure>
768
+ <substructure name="(256) het_5_C(2)">
769
+ <SMARTS>[#7]-2=[#6](-c:1:c:c:c:c:c:1)-[#6](-[#1])(-[#1])-[#6](-[#8]-[#1])(-[#6](-[#9])(-[#9])-[#9])-[#7]-2-[$([#6]:[#6]:[#6]:[#6]:[#6]:[#6]),$([#6](=[#16])-[#6]:[#6]:[#6]:[#6]:[#6]:[#6])]</SMARTS>
770
+ </substructure>
771
+ <substructure name="(257) ene_six_het_B(2)">
772
+ <SMARTS>c:1:c(:c:c:c:c:1)-[#6](=[#8])-[#6](-[#1])=[#6]-3-[#6](=[#8])-[#7](-[#1])-[#6](=[#8])-[#6](=[#6](-[#1])-c:2:c:c:c:c:c:2)-[#7]-3-[#1]</SMARTS>
773
+ </substructure>
774
+ <substructure name="(258) steroid_A(2)">
775
+ <SMARTS>[#8]=[#6]-4-[#6]-[#6]-[#6]-3-[#6]-2-[#6](=[#8])-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-1-[#6]-2-[#6]-[#6]-[#6]-3=[#6]-4</SMARTS>
776
+ </substructure>
777
+ <substructure name="(259) het_565_A(2)">
778
+ <SMARTS>c:1:2:c:3:c(:c(-[#8]-[#1]):c(:c:1:c(:c:n:2-[#6])-[#6]=[#8])-[#1]):n:c:n:3</SMARTS>
779
+ </substructure>
780
+ <substructure name="(260) thio_imine_ium(2)">
781
+ <SMARTS>[#6;X4]-[#7+](-[#6;X4]-[#8]-[#1])=[#6]-[#16]-[#6]-[#1]</SMARTS>
782
+ </substructure>
783
+ <substructure name="(261) anthranil_acid_E(2)">
784
+ <SMARTS>[#6]-3(=[#8])-[#6](=[#6](-[#1])-[#7](-[#1])-c:1:c:c:c:c:c:1-[#6](=[#8])-[#8]-[#1])-[#7]=[#6](-c:2:c:c:c:c:c:2)-[#8]-3</SMARTS>
785
+ </substructure>
786
+ <substructure name="(262) hzone_furan_B(2)">
787
+ <SMARTS>c:1(:c(:c(:c(:o:1)-[$([#1]),$([#6](-[#1])-[#1])])-[#1])-[#1])-[#6](-[$([#1]),$([#6](-[#1])-[#1])])=[#7]-[#7](-[#1])-c:2:c:c:n:c:c:2</SMARTS>
788
+ </substructure>
789
+ <substructure name="(263) thiophene_E(2)">
790
+ <SMARTS>c:1(:c(:c(:c(:s:1)-[$([#1]),$([#6](-[#1])-[#1])])-[#1])-[#1])-[#6](-[$([#1]),$([#6](-[#1])-[#1])])-[#6](=[#8])-[#7](-[#1])-c:2:n:c:c:s:2</SMARTS>
791
+ </substructure>
792
+ <substructure name="(264) ene_misc_B(2)">
793
+ <SMARTS>[#6]:[#6]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#6]=[#8])-[#7]-2-[#6](=[#8])-[#6]-1(-[#1])-[#6](-[#1])(-[#1])-[#6]=[#6]-[#6](-[#1])(-[#1])-[#6]-1(-[#1])-[#6]-2=[#8]</SMARTS>
794
+ </substructure>
795
+ <substructure name="(265) het_thio_5_B(2)">
796
+ <SMARTS>[#6]-1(-[#6]=[#8])(-[#6]:[#6])-[#16;X2]-[#6]=[#7]-[#7]-1-[#1]</SMARTS>
797
+ </substructure>
798
+ <substructure name="(266) thiophene_amino_F(2)">
799
+ <SMARTS>[#7](-[#1])(-[#1])-c:1:c(:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-c:2:c:c:c:c:c:2)-[#6]#[#7])-[#6]:3:[!#1]:[!#1]:[!#1]:[!#1]:[!#1]:3</SMARTS>
800
+ </substructure>
801
+ <substructure name="(267) anil_OC_alk_D(2)">
802
+ <SMARTS>[#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c:c:c:c:c:2-[$([#6](-[#1])-[#1]),$([#8]-[#6](-[#1])-[#1])]</SMARTS>
803
+ </substructure>
804
+ <substructure name="(268) tert_butyl_A(2)">
805
+ <SMARTS>[#6](-[#1])(-[#1])(-[#1])-[#6](-[#6](-[#1])(-[#1])-[#1])(-[#6](-[#1])(-[#1])-[#1])-c:1:c(:c:c(:c(:c:1-[#1])-[#6](-[#6](-[#1])(-[#1])-[#1])(-[#6](-[#1])(-[#1])-[#1])-[#6](-[#1])(-[#1])-[#1])-[#8]-[#6](-[#1])-[#7])-[#1]</SMARTS>
806
+ </substructure>
807
+ <substructure name="(269) thio_urea_J(2)">
808
+ <SMARTS>c:1(:c(:o:c:c:1)-[#6]-[#1])-[#6]=[#7]-[#7](-[#1])-[#6](=[#16])-[#7]-[#1]</SMARTS>
809
+ </substructure>
810
+ <substructure name="(270) het_thio_65_B(2)">
811
+ <SMARTS>[#7](-[#1])-c1nc(nc2nnc(n12)-[#16]-[#6])-[#7](-[#1])-[#6]</SMARTS>
812
+ </substructure>
813
+ <substructure name="(271) coumarin_B(2)">
814
+ <SMARTS>c:1-2:c(:c:c:c:c:1-[#6](-[#1])(-[#1])-[#6](-[#1])=[#6](-[#1])-[#1])-[#6](=[#6](-[#6](=[#8])-[#7](-[#1])-[#6]:[#6])-[#6](=[#8])-[#8]-2)-[#1]</SMARTS>
815
+ </substructure>
816
+ <substructure name="(272) thio_urea_K(2)">
817
+ <SMARTS>[#6]-2(=[#16])-[#7]-1-[#6]:[#6]-[#7]=[#7]-[#6]-1=[#7]-[#7]-2-[#1]</SMARTS>
818
+ </substructure>
819
+ <substructure name="(273) thiophene_amino_G(2)">
820
+ <SMARTS>[#6]:[#6]:[#6]:[#6]:[#6]:[#6]-c:1:c:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-[#6])-[#6](=[#8])-[#8]-[#1]</SMARTS>
821
+ </substructure>
822
+ <substructure name="(274) anil_NH_alk_D(2)">
823
+ <SMARTS>[#7](-[#1])(-[#1])-c:1:c(:c(:c(:c:c:1-[#7](-[#1])-[#6](-[#1])(-[#6])-[#6](-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#1]</SMARTS>
824
+ </substructure>
825
+ <substructure name="(275) het_thio_5_C(2)">
826
+ <SMARTS>[#16]=[#6]-2-[#7](-[#1])-[#7]=[#6](-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1])-[#8]-2</SMARTS>
827
+ </substructure>
828
+ <substructure name="(276) thio_keto_het(2)">
829
+ <SMARTS>[#16]=[#6]-c:1:c:c:c:2:c:c:c:c:n:1:2</SMARTS>
830
+ </substructure>
831
+ <substructure name="(277) het_thio_N_5B(2)">
832
+ <SMARTS>[#6]~1~[#6](~[#7]~[#7]~[#6](~[#6](-[#1])-[#1])~[#6](-[#1])-[#1])~[#7]~[#16]~[#6]~1</SMARTS>
833
+ </substructure>
834
+ <substructure name="(278) quinone_D(2)">
835
+ <SMARTS>[#6]-1(-[#6]=:[#6]-[#6]=:[#6]-[#6]-1=[!#6&amp;!#1])=[!#6&amp;!#1]</SMARTS>
836
+ </substructure>
837
+ <substructure name="(279) anil_di_alk_furan_B(2)">
838
+ <SMARTS>[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(-[#1]):c(:c(:o:1)-[#6](-[#1])=[#6]-[#6]#[#7])-[#1]</SMARTS>
839
+ </substructure>
840
+ <substructure name="(280) ene_six_het_C(2)">
841
+ <SMARTS>[#8]=[#6]-1-[#6]:[#6]-[#6](-[#1])(-[#1])-[#7]-[#6]-1=[#6]-[#1]</SMARTS>
842
+ </substructure>
843
+ <substructure name="(281) het_55_A(2)">
844
+ <SMARTS>[#6]:[#6]-[#7]:2:[#7]:[#6]:1-[#6](-[#1])(-[#1])-[#16;X2]-[#6](-[#1])(-[#1])-[#6]:1-[#6]:2-[#7](-[#1])-[#6](=[#8])-[#6](-[#1])=[#6]-[#1]</SMARTS>
845
+ </substructure>
846
+ <substructure name="(282) het_thio_65_C(2)">
847
+ <SMARTS>n:1:c(:n(:c:2:c:1:c:c:c:c:2)-[#6](-[#1])-[#1])-[#16]-[#6](-[#1])(-[#1])-[#6](=[#8])-[#7](-[#1])-[#7]=[#6](-[#1])-[#6](-[#1])=[#6]-[#1]</SMARTS>
848
+ </substructure>
849
+ <substructure name="(283) hydroquin_A(2)">
850
+ <SMARTS>c:1(:c:c(:c(:c:c:1)-[#8]-[#1])-[#6](=!@[#6]-[#7])-[#6]=[#8])-[#8]-[#1]</SMARTS>
851
+ </substructure>
852
+ <substructure name="(284) anthranil_acid_F(2)">
853
+ <SMARTS>c:1(:c:c(:c(:c:c:1)-[#7](-[#1])-[#6](=[#8])-[#6]:[#6])-[#6](=[#8])-[#8]-[#1])-[#8]-[#1]</SMARTS>
854
+ </substructure>
855
+ <substructure name="(285) pyrrole_I(2)">
856
+ <SMARTS>n2(-[#6](-[#1])-[#1])c-1c(-[#6]:[#6]-[#6]-1=[#8])cc2-[#6](-[#1])-[#1]</SMARTS>
857
+ </substructure>
858
+ <substructure name="(286) thiophene_amino_H(2)">
859
+ <SMARTS>[#6](-[#1])-[#7](-[#1])-c:1:c(:c(:c(:s:1)-[#6]-[#1])-[#6]-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6]</SMARTS>
860
+ </substructure>
861
+ <substructure name="(287) imine_one_fives_C(2)">
862
+ <SMARTS>[#6]:[#6]-[#7;!R]=[#6]-2-[#6](=[!#6&amp;!#1])-c:1:c:c:c:c:c:1-[#7]-2</SMARTS>
863
+ </substructure>
864
+ <substructure name="(288) keto_phenone_zone_A(2)">
865
+ <SMARTS>c:1:c:c:c:c:c:1-[#6](=[#8])-[#7](-[#1])-[#7]=[#6]-3-c:2:c:c:c:c:c:2-c:4:c:c:c:c:c-3:4</SMARTS>
866
+ </substructure>
867
+ <substructure name="(289) dyes7A(2)">
868
+ <SMARTS>c:1:c(:c:c:c:c:1)-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])=[#6](-[#1])-[#6]=!@[#6](-[#1])-[#6](-[#1])=[#6]-[#6]=@[#7]-c:2:c:c:c:c:c:2</SMARTS>
869
+ </substructure>
870
+ <substructure name="(290) het_pyridiniums_B(2)">
871
+ <SMARTS>[#6]:1:2:[!#1]:[#7+](:[!#1]:[#6](:[!#1]:1:[#6]:[#6]:[#6]:[#6]:2)-[*])~[#6]:[#6]</SMARTS>
872
+ </substructure>
873
+ <substructure name="(291) het_5_D(2)">
874
+ <SMARTS>[#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#16]-[#6])-[#6]-2=[#8]</SMARTS>
875
+ </substructure>
876
+ <substructure name="(292) thiazole_amine_H(1)">
877
+ <SMARTS>c:1:c:c:c(:c:c:1-[#7](-[#1])-c2nc(c(-[#1])s2)-c:3:c:c:c(:c:c:3)-[#6](-[#1])(-[#6]-[#1])-[#6]-[#1])-[#6](=[#8])-[#8]-[#1]</SMARTS>
878
+ </substructure>
879
+ <substructure name="(293) thiazole_amine_I(1)">
880
+ <SMARTS>[#6](-[#1])(-[#1])-[#7](-[#1])-[#6]=[#7]-[#7](-[#1])-c1nc(c(-[#1])s1)-[#6]:[#6]</SMARTS>
881
+ </substructure>
882
+ <substructure name="(294) het_thio_N_5C(1)">
883
+ <SMARTS>[#6]:[#6]-[#7](-[#1])-[#6](=[#8])-c1c(snn1)-[#7](-[#1])-[#6]:[#6]</SMARTS>
884
+ </substructure>
885
+ <substructure name="(295) sulfonamide_F(1)">
886
+ <SMARTS>[#8]=[#16](=[#8])(-[#6]:[#6])-[#7](-[#1])-c1nc(cs1)-[#6]:[#6]</SMARTS>
887
+ </substructure>
888
+ <substructure name="(296) thiazole_amine_J(1)">
889
+ <SMARTS>[#8]=[#16](=[#8])(-[#6]:[#6])-[#7](-[#1])-[#7](-[#1])-c1nc(cs1)-[#6]:[#6]</SMARTS>
890
+ </substructure>
891
+ <substructure name="(297) het_65_F(1)">
892
+ <SMARTS>s2c:1:n:c:n:c(:c:1c(c2-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#7]-[#7]=[#6]-c3ccco3</SMARTS>
893
+ </substructure>
894
+ <substructure name="(298) keto_keto_beta_E(1)">
895
+ <SMARTS>[#6](=[#8])-[#6](-[#1])=[#6](-[#8]-[#1])-[#6](-[#8]-[#1])=[#6](-[#1])-[#6](=[#8])-[#6]</SMARTS>
896
+ </substructure>
897
+ <substructure name="(299) ene_five_one_B(1)">
898
+ <SMARTS>c:2(:c:1-[#6](-[#6](-[#6](-c:1:c(:c(:c:2-[#1])-[#1])-[#1])(-[#1])-[#1])=[#8])=[#6](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1]</SMARTS>
899
+ </substructure>
900
+ <substructure name="(300) keto_keto_beta_zone(1)">
901
+ <SMARTS>[#6]:[#6]-[#7](-[#1])-[#7]=[#6](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#6](-[#1])-[#1])=[#7]-[#7](-[#1])-[#6]:[#6]</SMARTS>
902
+ </substructure>
903
+ <substructure name="(301) thio_urea_L(1)">
904
+ <SMARTS>[#6;X4]-[#16;X2]-[#6](=[#7]-[!#1]:[!#1]:[!#1]:[!#1])-[#7](-[#1])-[#7]=[#6]</SMARTS>
905
+ </substructure>
906
+ <substructure name="(302) het_thio_urea_ene(1)">
907
+ <SMARTS>[#6]-1(=[#7]-[#7](-[#6](-[#16]-1)=[#6](-[#1])-[#6]:[#6])-[#6]:[#6])-[#6]=[#8]</SMARTS>
908
+ </substructure>
909
+ <substructure name="(303) cyano_amino_het_A(1)">
910
+ <SMARTS>c:1(:c(:c:2:c(:n:c:1-[#7](-[#1])-[#1]):c:c:c(:c:2-[#7](-[#1])-[#1])-[#6]#[#7])-[#6]#[#7])-[#6]#[#7]</SMARTS>
911
+ </substructure>
912
+ <substructure name="(304) tetrazole_hzide(1)">
913
+ <SMARTS>[!#1]:1:[!#1]:[!#1]:[!#1](:[!#1]:[!#1]:1)-[#6](-[#1])=[#6](-[#1])-[#6](-[#7](-[#1])-[#7](-[#1])-c2nnnn2-[#6])=[#8]</SMARTS>
914
+ </substructure>
915
+ <substructure name="(305) imine_naphthol_A(1)">
916
+ <SMARTS>c:1:2:c(:c(:c(:c(:c:1:c(:c(:c(:c:2-[#1])-[#1])-[#6](=[#7]-[#6]:[#6])-[#6](-[#1])-[#1])-[#8]-[#1])-[#1])-[#1])-[#1])-[#1]</SMARTS>
917
+ </substructure>
918
+ <substructure name="(306) misc_anisole_A(1)">
919
+ <SMARTS>c:1(:c(:c:2:c(:c(:c:1-[#8]-[#6](-[#1])-[#1])-[#1]):c(:c(:c(:c:2-[#7](-[#1])-[#6](-[#1])(-[#1])-[#1])-[#1])-c:3:c(:c(:c(:c(:c:3-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1])-[#1])-[#8]-[#6](-[#1])-[#1]</SMARTS>
920
+ </substructure>
921
+ <substructure name="(307) het_thio_665(1)">
922
+ <SMARTS>c:1:c:c-2:c(:c:c:1)-[#16]-c3c(-[#7]-2)cc(s3)-[#6](-[#1])-[#1]</SMARTS>
923
+ </substructure>
924
+ <substructure name="(308) anil_di_alk_L(1)">
925
+ <SMARTS>c:1:c:c:c-2:c(:c:1)-[#6](-[#6](-[#7]-2-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7]-4-[#6](-c:3:c:c:c:c:c:3-[#6]-4=[#8])=[#8])(-[#1])-[#1])(-[#1])-[#1]</SMARTS>
926
+ </substructure>
927
+ <substructure name="(309) colchicine_B(1)">
928
+ <SMARTS>c:1(:c:c:c(:c:c:1)-[#6]-3=[#6]-[#6](-c2cocc2-[#6](=[#6]-3)-[#8]-[#1])=[#8])-[#16]-[#6](-[#1])-[#1]</SMARTS>
929
+ </substructure>
930
+ <substructure name="(310) misc_aminoacid_A(1)">
931
+ <SMARTS>[#6;X4]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#6](-[#1])(-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#16]-[#6](-[#1])(-[#1])-[#1])-[#6](=[#8])-[#8]-[#1])-[#1])-[#1]</SMARTS>
932
+ </substructure>
933
+ <substructure name="(311) imidazole_amino_A(1)">
934
+ <SMARTS>n:1:c(:n(:c(:c:1-c:2:c:c:c:c:c:2)-c:3:c:c:c:c:c:3)-[#7]=!@[#6])-[#7](-[#1])-[#1]</SMARTS>
935
+ </substructure>
936
+ <substructure name="(312) phenol_sulfite_A(1)">
937
+ <SMARTS>[#6](-c:1:c:c:c(:c:c:1)-[#8]-[#1])(-c:2:c:c:c(:c:c:2)-[#8]-[#1])-[#8]-[#16](=[#8])=[#8]</SMARTS>
938
+ </substructure>
939
+ <substructure name="(313) het_66_D(1)">
940
+ <SMARTS>c:2:c:c:1:n:c(:c(:n:c:1:c:c:2)-[#6](-[#1])(-[#1])-[#6](=[#8])-[#6]:[#6])-[#6](-[#1])(-[#1])-[#6](=[#8])-[#6]:[#6]</SMARTS>
941
+ </substructure>
942
+ <substructure name="(314) misc_anisole_B(1)">
943
+ <SMARTS>c:1(:c(:c(:c(:c(:c:1-[#1])-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:2:c:c:c(-[#6](-[#1])-[#1])c:c:2</SMARTS>
944
+ </substructure>
945
+ <substructure name="(315) tetrazole_A(1)">
946
+ <SMARTS>[#6](-[#1])(-[#1])-c1nnnn1-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#6](-[#1])(-[#1])-[#1])-[#1])-[#1]</SMARTS>
947
+ </substructure>
948
+ <substructure name="(316) het_65_G(1)">
949
+ <SMARTS>[#6]-2(=[#7]-c1c(c(nn1-[#6](-[#6]-2(-[#1])-[#1])=[#8])-[#7](-[#1])-[#1])-[#7](-[#1])-[#1])-[#6]</SMARTS>
950
+ </substructure>
951
+ <substructure name="(317) misc_trityl_A(1)">
952
+ <SMARTS>[#6](-[#6]:[#6])(-[#6]:[#6])(-[#6]:[#6])-[#16]-[#6]:[#6]-[#6](=[#8])-[#8]-[#1]</SMARTS>
953
+ </substructure>
954
+ <substructure name="(318) misc_pyridine_OC(1)">
955
+ <SMARTS>[#8]=[#6](-c:1:c(:c(:n:c(:c:1-[#1])-[#8]-[#6](-[#1])(-[#1])-[#1])-[#8]-[#6](-[#1])(-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]</SMARTS>
956
+ </substructure>
957
+ <substructure name="(319) het_6_hydropyridone(1)">
958
+ <SMARTS>[#7]-1=[#6](-[#7](-[#6](-[#6](-[#6]-1(-[#1])-[#6]:[#6])(-[#1])-[#1])=[#8])-[#1])-[#7]-[#1]</SMARTS>
959
+ </substructure>
960
+ <substructure name="(320) misc_stilbene(1)">
961
+ <SMARTS>[#6]-1(=[#6](-[#6](-[#6](-[#6](-[#6]-1(-[#1])-[#1])(-[#1])-[#6](=[#8])-[#6])(-[#1])-[#6](=[#8])-[#8]-[#1])(-[#1])-[#1])-[#6]:[#6])-[#6]:[#6]</SMARTS>
962
+ </substructure>
963
+ <substructure name="(321) misc_imidazole(1)">
964
+ <SMARTS>[#6](-[#1])(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[Cl])-[#1])-[#1])(-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[Cl])-[#1])-[#1])-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-c3nc(c(n3-[#6](-[#1])(-[#1])-[#1])-[#1])-[#1]</SMARTS>
965
+ </substructure>
966
+ <substructure name="(322) anil_NH_no_alk_A(1)">
967
+ <SMARTS>n:1:c(:c(:c(:c(:c:1-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6]:[#6]</SMARTS>
968
+ </substructure>
969
+ <substructure name="(323) het_6_imidate_B(1)">
970
+ <SMARTS>[#7](-[#1])(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#8]-[#1])-[#6]-2=[#6](-[#8]-[#6](-[#7]=[#7]-2)=[#7])-[#7](-[#1])-[#1]</SMARTS>
971
+ </substructure>
972
+ <substructure name="(324) anil_alk_B(1)">
973
+ <SMARTS>[#7](-[#1])(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1]</SMARTS>
974
+ </substructure>
975
+ <substructure name="(325) styrene_anil_A(1)">
976
+ <SMARTS>c:1:c:c-3:c(:c:c:1)-c:2:c:c:c(:c:c:2-[#6]-3=[#6](-[#1])-[#6])-[#7](-[#1])-[#1]</SMARTS>
977
+ </substructure>
978
+ <substructure name="(326) misc_aminal_acid(1)">
979
+ <SMARTS>c:1:c:c-2:c(:c:c:1)-[#7](-[#6](-[#8]-[#6]-2)(-[#6](=[#8])-[#8]-[#1])-[#6](-[#1])-[#1])-[#6](=[#8])-[#6](-[#1])-[#1]</SMARTS>
980
+ </substructure>
981
+ <substructure name="(327) anil_no_alk_D(1)">
982
+ <SMARTS>n:1:c(:c(:c(:c(:c:1-[#7](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#6](-[#1])-[#1])-[#7](-[#1])-[#1]</SMARTS>
983
+ </substructure>
984
+ <substructure name="(328) anil_alk_C(1)">
985
+ <SMARTS>[#7](-[#1])(-c:1:c:c:c:c:c:1)-[#6](-[#6])(-[#6])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1]</SMARTS>
986
+ </substructure>
987
+ <substructure name="(329) misc_anisole_C(1)">
988
+ <SMARTS>[#7](-[#1])(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#8]-[#6](-[#1])(-[#1])-[#1])-[#8]-[#6]-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])(-[#1])-[#1])-[#6]:[#6]</SMARTS>
989
+ </substructure>
990
+ <substructure name="(330) het_465_misc(1)">
991
+ <SMARTS>c:1-2:c:c-3:c(:c:c:1-[#8]-[#6]-[#8]-2)-[#6]-[#6]-3</SMARTS>
992
+ </substructure>
993
+ <substructure name="(331) anthranil_acid_G(1)">
994
+ <SMARTS>c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#6](=[#8])-[#8]-[#1])-[#7](-[#1])-[#6]:[#6]</SMARTS>
995
+ </substructure>
996
+ <substructure name="(332) anil_di_alk_M(1)">
997
+ <SMARTS>c:1(:c:4:c(:n:c(:c:1-[#6](-[#1])(-[#1])-[#7]-3-c:2:c(:c(:c(:c(:c:2-[#6](-[#1])(-[#1])-[#6]-3(-[#1])-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]):c(:c(:c(:c:4-[#1])-[#1])-[#1])-[#1])-[#1]</SMARTS>
998
+ </substructure>
999
+ <substructure name="(333) anthranil_acid_H(1)">
1000
+ <SMARTS>c:1:c(:c2:c(:c:c:1)c(c(n2-[#1])-[#6]:[#6])-[#6]:[#6])-[#6](=[#8])-[#8]-[#1]</SMARTS>
1001
+ </substructure>
1002
+ <substructure name="(334) thio_urea_M(1)">
1003
+ <SMARTS>[#6]:[#6]-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-c:1:c(:c(:c(:c(:c:1-[F,Cl,Br,I])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1]</SMARTS>
1004
+ </substructure>
1005
+ <substructure name="(335) thiazole_amine_K(1)">
1006
+ <SMARTS>n:1:c3:c(:c:c2:c:1nc(s2)-[#7])sc(n3)-[#7]</SMARTS>
1007
+ </substructure>
1008
+ <substructure name="(336) het_thio_5_imine_A(1)">
1009
+ <SMARTS>[#7]=[#6]-1-[#16]-[#6](=[#7])-[#7]=[#6]-1</SMARTS>
1010
+ </substructure>
1011
+ <substructure name="(337) thio_amide_E(1)">
1012
+ <SMARTS>c:1:c(:n:c:c:c:1)-[#6](=[#16])-[#7](-[#1])-c:2:c(:c:c:c:c:2)-[#8]-[#6](-[#1])-[#1]</SMARTS>
1013
+ </substructure>
1014
+ <substructure name="(338) het_thio_676_B(1)">
1015
+ <SMARTS>c:1-2:c(:c(:c(:c(:c:1-[#6](-c:3:c(-[#16]-[#6]-2(-[#1])-[#1]):c(:c(-[#1]):c(:c:3-[#1])-[#1])-[#1])-[#8]-[#6]:[#6])-[#1])-[#1])-[#1])-[#1]</SMARTS>
1016
+ </substructure>
1017
+ <substructure name="(339) sulfonamide_G(1)">
1018
+ <SMARTS>[#6](-[#1])(-[#1])(-[#1])-c:1:c(:c(:c(:c(:n:1)-[#7](-[#1])-[#16](-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])(=[#8])=[#8])-[#1])-[#1])-[#1]</SMARTS>
1019
+ </substructure>
1020
+ <substructure name="(340) thio_thiomorph_Z(1)">
1021
+ <SMARTS>[#6](=[#8])(-[#7]-1-[#6]-[#6]-[#16]-[#6]-[#6]-1)-c:2:c(:c(:c(:c(:c:2-[#16]-[#6](-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]</SMARTS>
1022
+ </substructure>
1023
+ <substructure name="(341) naphth_ene_one_A(1)">
1024
+ <SMARTS>c:1:c:c:3:c:2:c(:c:1)-[#6](-[#6]=[#6](-c:2:c:c:c:3)-[#8]-[#6](-[#1])-[#1])=[#8]</SMARTS>
1025
+ </substructure>
1026
+ <substructure name="(342) naphth_ene_one_B(1)">
1027
+ <SMARTS>c:1-3:c:2:c(:c(:c:c:1)-[#7]):c:c:c:c:2-[#6](-[#6]=[#6]-3-[#6](-[F])(-[F])-[F])=[#8]</SMARTS>
1028
+ </substructure>
1029
+ <substructure name="(343) amino_acridine_A(1)">
1030
+ <SMARTS>c:1:c:c:c:c:2:c:1:c:c:3:c(:n:2):n:c:4:c(:c:3-[#7]):c:c:c:c:4</SMARTS>
1031
+ </substructure>
1032
+ <substructure name="(344) keto_phenone_B(1)">
1033
+ <SMARTS>c:1:c-3:c(:c:c:c:1)-[#6]-2=[#7]-[!#1]=[#6]-[#6]-[#6]-2-[#6]-3=[#8]</SMARTS>
1034
+ </substructure>
1035
+ <substructure name="(345) hzone_acid_A(1)">
1036
+ <SMARTS>c:1-3:c(:c(:c(:c(:c:1-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#6](=[#7]-[#7](-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#6](=[#8])-[#8]-[#1])-[#1])-[#1])-c:4:c-3:c(:c(:c(:c:4-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1]</SMARTS>
1037
+ </substructure>
1038
+ <substructure name="(346) sulfonamide_H(1)">
1039
+ <SMARTS>c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#16](=[#8])(=[#8])-[#7](-[#1])-c:2:n:n:c(:c(:c:2-[#1])-[#1])-[#1]</SMARTS>
1040
+ </substructure>
1041
+ <substructure name="(347) het_565_indole(1)">
1042
+ <SMARTS>c2(c(-[#1])n(-[#6](-[#1])-[#1])c:3:c(:c(:c:1n(c(c(c:1:c2:3)-[#1])-[#1])-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1]</SMARTS>
1043
+ </substructure>
1044
+ <substructure name="(348) pyrrole_J(1)">
1045
+ <SMARTS>c1(c-2c(c(n1-[#6](-[#8])=[#8])-[#6](-[#1])-[#1])-[#16]-[#6](-[#1])(-[#1])-[#16]-2)-[#6](-[#1])-[#1]</SMARTS>
1046
+ </substructure>
1047
+ <substructure name="(349) pyrazole_amino_B(1)">
1048
+ <SMARTS>s1ccnc1-c2c(n(nc2-[#1])-[#1])-[#7](-[#1])-[#1]</SMARTS>
1049
+ </substructure>
1050
+ <substructure name="(350) pyrrole_K(1)">
1051
+ <SMARTS>c1(c(c(c(n1-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#6](=[#8])-[#8]-[#1]</SMARTS>
1052
+ </substructure>
1053
+ <substructure name="(351) anthranil_acid_I(1)">
1054
+ <SMARTS>c:1:2(:c(:c(:c(:o:1)-[#6])-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6](-[#1]):[#6](-[#1]):[#6](-[#1]):[#6](-[#1]):[#6]:2-[#6](=[#8])-[#8]-[#1]</SMARTS>
1055
+ </substructure>
1056
+ <substructure name="(352) thio_amide_F(1)">
1057
+ <SMARTS>[!#1]:[#6]-[#6](=[#16])-[#7](-[#1])-[#7](-[#1])-[#6]:[!#1]</SMARTS>
1058
+ </substructure>
1059
+ <substructure name="(353) ene_one_C(1)">
1060
+ <SMARTS>[#6]-1(=[#8])-[#6](-[#6](-[#6]#[#7])=[#6](-[#1])-[#7])-[#6](-[#7])-[#6]=[#6]-1</SMARTS>
1061
+ </substructure>
1062
+ <substructure name="(354) het_65_H(1)">
1063
+ <SMARTS>c2(c-1n(-[#6](-[#6]=[#6]-[#7]-1)=[#8])nc2-c3cccn3)-[#6]#[#7]</SMARTS>
1064
+ </substructure>
1065
+ <substructure name="(355) cyano_imine_D(1)">
1066
+ <SMARTS>[#8]=[#6]-1-[#6](=[#7]-[#7]-[#6]-[#6]-1)-[#6]#[#7]</SMARTS>
1067
+ </substructure>
1068
+ <substructure name="(356) cyano_misc_A(1)">
1069
+ <SMARTS>c:2(:c:1:c:c:c:c:c:1:n:n:c:2)-[#6](-[#6]:[#6])-[#6]#[#7]</SMARTS>
1070
+ </substructure>
1071
+ <substructure name="(357) ene_misc_C(1)">
1072
+ <SMARTS>c:1:c:c-2:c(:c:c:1)-[#6]=[#6]-[#6](-[#7]-2-[#6](=[#8])-[#7](-[#1])-c:3:c:c(:c(:c:c:3)-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]</SMARTS>
1073
+ </substructure>
1074
+ <substructure name="(358) het_66_E(1)">
1075
+ <SMARTS>c:2:c:c:1:n:c(:c(:n:c:1:c:c:2)-c:3:c:c:c:c:c:3)-c:4:c:c:c:c:c:4-[#8]-[#1]</SMARTS>
1076
+ </substructure>
1077
+ <substructure name="(359) keto_keto_beta_F(1)">
1078
+ <SMARTS>[#6](-[#1])(-[#1])-[#6](-[#8]-[#1])=[#6](-[#6](=[#8])-[#6](-[#1])-[#1])-[#6](-[#1])-[#6]#[#6]</SMARTS>
1079
+ </substructure>
1080
+ <substructure name="(360) misc_naphthimidazole(1)">
1081
+ <SMARTS>c:1:c:4:c(:c:c2:c:1nc(n2-[#1])-[#6]-[#8]-[#6](=[#8])-c:3:c:c(:c:c(:c:3)-[#7](-[#1])-[#1])-[#7](-[#1])-[#1]):c:c:c:c:4</SMARTS>
1082
+ </substructure>
1083
+ <substructure name="(361) naphth_ene_one_C(1)">
1084
+ <SMARTS>c:2(:c:1:c:c:c:c-3:c:1:c(:c:c:2)-[#6]=[#6]-[#6]-3=[#7])-[#7]</SMARTS>
1085
+ </substructure>
1086
+ <substructure name="(362) keto_phenone_C(1)">
1087
+ <SMARTS>c:2(:c:1:c:c:c:c:c:1:c-3:c(:c:2)-[#6](-c:4:c:c:c:c:c-3:4)=[#8])-[#8]-[#1]</SMARTS>
1088
+ </substructure>
1089
+ <substructure name="(363) coumarin_C(1)">
1090
+ <SMARTS>[#6]-2(-[#6]=[#7]-c:1:c:c(:c:c:c:1-[#8]-2)-[Cl])=[#8]</SMARTS>
1091
+ </substructure>
1092
+ <substructure name="(364) thio_est_cyano_A(1)">
1093
+ <SMARTS>[#6]-1=[#6]-[#7](-[#6](-c:2:c-1:c:c:c:c:2)(-[#6]#[#7])-[#6](=[#16])-[#16])-[#6]=[#8]</SMARTS>
1094
+ </substructure>
1095
+ <substructure name="(365) het_65_imidazole(1)">
1096
+ <SMARTS>c2(nc:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])n2-[#6])-[#7](-[#1])-[#6](-[#7](-[#1])-c:3:c(:c:c:c:c:3-[#1])-[#1])=[#8]</SMARTS>
1097
+ </substructure>
1098
+ <substructure name="(366) anthranil_acid_J(1)">
1099
+ <SMARTS>[#7](-[#1])(-[#6]:[#6])-c:1:c(-[#6](=[#8])-[#8]-[#1]):c:c:c(:n:1)-[#6]:[#6]</SMARTS>
1100
+ </substructure>
1101
+ <substructure name="(367) colchicine_het(1)">
1102
+ <SMARTS>c:1-3:c(:c:c:c:c:1)-[#16]-[#6](=[#7]-[#7]=[#6]-2-[#6]=[#6]-[#6]=[#6]-[#6]=[#6]-2)-[#7]-3-[#6](-[#1])-[#1]</SMARTS>
1103
+ </substructure>
1104
+ <substructure name="(368) ene_misc_D(1)">
1105
+ <SMARTS>c:1-2:c(:c(:c(:c(:c:1-[#1])-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#6](=[#6](-[#6])-[#16]-[#6]-2(-[#1])-[#1])-[#6]</SMARTS>
1106
+ </substructure>
1107
+ <substructure name="(369) indole_3yl_alk_B(1)">
1108
+ <SMARTS>c:12:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])c(c(-[#6]:[#6])n2-!@[#6]:[#6])-[#6](-[#1])-[#1]</SMARTS>
1109
+ </substructure>
1110
+ <substructure name="(370) anil_OH_no_alk_A(1)">
1111
+ <SMARTS>[#7](-[#1])(-[#1])-c:1:c:c:c(:c:c:1-[#8]-[#1])-[#16](=[#8])(=[#8])-[#8]-[#1]</SMARTS>
1112
+ </substructure>
1113
+ <substructure name="(371) thiazole_amine_L(1)">
1114
+ <SMARTS>s:1:c:c:c(:c:1-[#1])-c:2:c:s:c(:n:2)-[#7](-[#1])-[#1]</SMARTS>
1115
+ </substructure>
1116
+ <substructure name="(372) pyrazole_amino_A(1)">
1117
+ <SMARTS>c1c(-[#7](-[#1])-[#1])nnc1-c2c(-[#6](-[#1])-[#1])oc(c2-[#1])-[#1]</SMARTS>
1118
+ </substructure>
1119
+ <substructure name="(373) het_thio_N_5D(1)">
1120
+ <SMARTS>n1nscc1-c2nc(no2)-[#6]:[#6]</SMARTS>
1121
+ </substructure>
1122
+ <substructure name="(374) anil_alk_indane(1)">
1123
+ <SMARTS>c:1(:c:c-3:c(:c:c:1)-[#7]-[#6]-4-c:2:c:c:c:c:c:2-[#6]-[#6]-3-4)-[#6;X4]</SMARTS>
1124
+ </substructure>
1125
+ <substructure name="(375) anil_di_alk_N(1)">
1126
+ <SMARTS>c:1-2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#6](=[#6](-[#1])-[#6]-3-[#6](-[#6]#[#7])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#7]-2-3)-[#1]</SMARTS>
1127
+ </substructure>
1128
+ <substructure name="(376) het_666_C(1)">
1129
+ <SMARTS>c:2-3:c(:c:c:1:c:c:c:c:c:1:c:2)-[#7](-[#6](-[#1])-[#1])-[#6](=[#8])-[#6](=[#7]-3)-[#6]:[#6]-[#7](-[#1])-[#6](-[#1])-[#1]</SMARTS>
1130
+ </substructure>
1131
+ <substructure name="(377) ene_one_D(1)">
1132
+ <SMARTS>[#6](-[#8]-[#1]):[#6]-[#6](=[#8])-[#6](-[#1])=[#6](-[#6])-[#6]</SMARTS>
1133
+ </substructure>
1134
+ <substructure name="(378) anil_di_alk_indol(1)">
1135
+ <SMARTS>c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1]):c(:c(-[#1]):n:2-[#1])-[#16](=[#8])=[#8]</SMARTS>
1136
+ </substructure>
1137
+ <substructure name="(379) anil_no_alk_indol_A(1)">
1138
+ <SMARTS>c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#1])-[#1]):c(:c(-[#1]):n:2-[#6](-[#1])-[#1])-[#1]</SMARTS>
1139
+ </substructure>
1140
+ <substructure name="(380) dhp_amino_CN_G(1)">
1141
+ <SMARTS>[#16;X2]-1-[#6]=[#6](-[#6]#[#7])-[#6](-[#6])(-[#6]=[#8])-[#6](=[#6]-1-[#7](-[#1])-[#1])-[$([#6]=[#8]),$([#6]#[#7])]</SMARTS>
1142
+ </substructure>
1143
+ <substructure name="(381) anil_di_alk_dhp(1)">
1144
+ <SMARTS>[#7]-2-[#6]=[#6](-[#6]=[#8])-[#6](-c:1:c:c:c(:c:c:1)-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#6]~3=[#6]-2~[#7]~[#6](~[#16])~[#7]~[#6]~3~[#7]</SMARTS>
1145
+ </substructure>
1146
+ <substructure name="(382) anthranil_amide_A(1)">
1147
+ <SMARTS>c:1:c(:c:c:c:c:1)-[#6](=[#8])-[#7](-[#1])-c:2:c(:c:c:c:c:2)-[#6](=[#8])-[#7](-[#1])-[#7](-[#1])-c:3:n:c:c:s:3</SMARTS>
1148
+ </substructure>
1149
+ <substructure name="(383) hzone_anthran_Z(1)">
1150
+ <SMARTS>c:1:c:2:c(:c:c:c:1):c(:c:3:c(:c:2):c:c:c:c:3)-[#6]=[#7]-[#7](-[#1])-c:4:c:c:c:c:c:4</SMARTS>
1151
+ </substructure>
1152
+ <substructure name="(384) ene_one_amide_A(1)">
1153
+ <SMARTS>c:1:c(:c:c:c:c:1)-[#6](-[#1])-[#7]-[#6](=[#8])-[#6](-[#7](-[#1])-[#6](-[#1])-[#1])=[#6](-[#1])-[#6](=[#8])-c:2:c:c:c(:c:c:2)-[#8]-[#6](-[#1])-[#1]</SMARTS>
1154
+ </substructure>
1155
+ <substructure name="(385) het_76_A(1)">
1156
+ <SMARTS>s:1:c(:c(-[#1]):c(:c:1-[#6]-3=[#7]-c:2:c:c:c:c:c:2-[#6](=[#7]-[#7]-3-[#1])-c:4:c:c:n:c:c:4)-[#1])-[#1]</SMARTS>
1157
+ </substructure>
1158
+ <substructure name="(386) thio_urea_N(1)">
1159
+ <SMARTS>o:1:c(:c(-[#1]):c(:c:1-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6](=[#16])-[#7](-[#6]-[#1])-[#6](-[#1])(-[#1])-c:2:c:c:c:c:c:2)-[#1])-[#1]</SMARTS>
1160
+ </substructure>
1161
+ <substructure name="(387) anil_di_alk_coum(1)">
1162
+ <SMARTS>c:1:c(:c:c:c:c:1)-[#7](-[#6]-[#1])-[#6](-[#1])-[#6](-[#1])-[#6](-[#1])-[#7](-[#1])-[#6](=[#8])-[#6]-2=[#6](-[#8]-[#6](-[#6](=[#6]-2-[#6](-[#1])-[#1])-[#1])=[#8])-[#6](-[#1])-[#1]</SMARTS>
1163
+ </substructure>
1164
+ <substructure name="(388) ene_one_amide_B(1)">
1165
+ <SMARTS>c2-3:c:c:c:1:c:c:c:c:c:1:c2-[#6](-[#1])-[#6;X4]-[#7]-[#6]-3=[#6](-[#1])-[#6](=[#8])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]</SMARTS>
1166
+ </substructure>
1167
+ <substructure name="(389) het_thio_656c(1)">
1168
+ <SMARTS>c:1:c(:c:c:c:c:1)-[#6]-4=[#7]-[#7]:2:[#6](:[#7+]:c:3:c:2:c:c:c:c:3)-[#16]-[#6;X4]-4</SMARTS>
1169
+ </substructure>
1170
+ <substructure name="(390) het_5_ene(1)">
1171
+ <SMARTS>[#6]-2(=[#8])-[#6](=[#6](-[#6](-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])-[#7]=[#6](-c:1:c:c:c:c:c:1)-[#8]-2</SMARTS>
1172
+ </substructure>
1173
+ <substructure name="(391) thio_imide_A(1)">
1174
+ <SMARTS>c:1:c(:c:c:c:c:1)-[#7]-2-[#6](=[#8])-[#6](=[#6](-[#1])-[#6]-2=[#8])-[#16]-c:3:c:c:c:c:c:3</SMARTS>
1175
+ </substructure>
1176
+ <substructure name="(392) dhp_amidine_A(1)">
1177
+ <SMARTS>[#7]-1(-[#1])-[#7]=[#6](-[#7]-[#1])-[#16]-[#6](=[#6]-1-[#6]:[#6])-[#6]:[#6]</SMARTS>
1178
+ </substructure>
1179
+ <substructure name="(393) thio_urea_O(1)">
1180
+ <SMARTS>c:1(:c(:c-3:c(:c(:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])-c:2:c(:c(:c(:o:2)-[#6]-[#1])-[#1])-[#1])-[#1])-[#8]-[#6](-[#8]-3)(-[#1])-[#1])-[#1])-[#1]</SMARTS>
1181
+ </substructure>
1182
+ <substructure name="(394) anil_di_alk_O(1)">
1183
+ <SMARTS>c:1(:c(:c(:c(:c(:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-c:2:c:c:c:c:c:2)-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#1]</SMARTS>
1184
+ </substructure>
1185
+ <substructure name="(395) thio_urea_P(1)">
1186
+ <SMARTS>[#8]=[#6]-!@n:1:c:c:c-2:c:1-[#7](-[#1])-[#6](=[#16])-[#7]-2-[#1]</SMARTS>
1187
+ </substructure>
1188
+ <substructure name="(396) het_pyraz_misc(1)">
1189
+ <SMARTS>[#6](-[F])(-[F])-[#6](=[#8])-[#7](-[#1])-c:1:c(-[#1]):n(-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#8]-[#6](-[#1])(-[#1])-[#6]:[#6]):n:c:1-[#1]</SMARTS>
1190
+ </substructure>
1191
+ <substructure name="(397) diazox_C(1)">
1192
+ <SMARTS>[#7]-2=[#7]-[#6]:1:[#7]:[!#6&amp;!#1]:[#7]:[#6]:1-[#7]=[#7]-[#6]:[#6]-2</SMARTS>
1193
+ </substructure>
1194
+ <substructure name="(398) diazox_D(1)">
1195
+ <SMARTS>[#6]-2(-[#1])(-[#8]-[#1])-[#6]:1:[#7]:[!#6&amp;!#1]:[#7]:[#6]:1-[#6](-[#1])(-[#8]-[#1])-[#6]=[#6]-2</SMARTS>
1196
+ </substructure>
1197
+ <substructure name="(399) misc_cyclopropane(1)">
1198
+ <SMARTS>[#6]-1(-[#6](-[#1])(-[#1])-[#6]-1(-[#1])-[#1])(-[#6](=[#8])-[#7](-[#1])-c:2:c:c:c(:c:c:2)-[#8]-[#6](-[#1])(-[#1])-[#8])-[#16](=[#8])(=[#8])-[#6]:[#6]</SMARTS>
1199
+ </substructure>
1200
+ <substructure name="(400) imine_ene_one_B(1)">
1201
+ <SMARTS>[#6]-1:[#6]-[#6](=[#8])-[#6]=[#6]-1-[#7]=[#6](-[#1])-[#7](-[#6;X4])-[#6;X4]</SMARTS>
1202
+ </substructure>
1203
+ <substructure name="(401) coumarin_D(1)">
1204
+ <SMARTS>c:1:c:c(:c:c-2:c:1-[#6](=[#6](-[#1])-[#6](=[#8])-[#8]-2)-c:3:c:c:c:c:c:3)-[#8]-[#6](-[#1])(-[#1])-[#6]:[#8]:[#6]</SMARTS>
1205
+ </substructure>
1206
+ <substructure name="(402) misc_furan_A(1)">
1207
+ <SMARTS>c:1:c(:o:c(:c:1-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#7]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#8]-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#8]-c:2:c:c-3:c(:c:c:2)-[#8]-[#6](-[#8]-3)(-[#1])-[#1]</SMARTS>
1208
+ </substructure>
1209
+ <substructure name="(403) rhod_sat_E(1)">
1210
+ <SMARTS>[#7]-4(-c:1:c:c:c:c:c:1)-[#6](=[#8])-[#16]-[#6](-[#1])(-[#7](-[#1])-c:2:c:c:c:c:3:c:c:c:c:c:2:3)-[#6]-4=[#8]</SMARTS>
1211
+ </substructure>
1212
+ <substructure name="(404) rhod_sat_imine_A(1)">
1213
+ <SMARTS>[#7]-3(-[#6](=[#8])-c:1:c:c:c:c:c:1)-[#6](=[#7]-c:2:c:c:c:c:c:2)-[#16]-[#6](-[#1])(-[#1])-[#6]-3=[#8]</SMARTS>
1214
+ </substructure>
1215
+ <substructure name="(405) rhod_sat_F(1)">
1216
+ <SMARTS>[#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#8])-[#16]-[#6](-[#1])(-[#1])-[#6]-2=[#16]</SMARTS>
1217
+ </substructure>
1218
+ <substructure name="(406) het_thio_5_imine_B(1)">
1219
+ <SMARTS>[#7]-1(-[#6](-[#1])-[#1])-[#6](=[#16])-[#7](-[#6]:[#6])-[#6](=[#7]-[#6]:[#6])-[#6]-1=[#7]-[#6]:[#6]</SMARTS>
1220
+ </substructure>
1221
+ <substructure name="(407) het_thio_5_imine_C(1)">
1222
+ <SMARTS>[#16]-1-[#6](=[#7]-[#7]-[#1])-[#16]-[#6](=[#7]-[#6]:[#6])-[#6]-1=[#7]-[#6]:[#6]</SMARTS>
1223
+ </substructure>
1224
+ <substructure name="(408) ene_five_het_N(1)">
1225
+ <SMARTS>[#6]-2(=[#8])-[#6](=[#6](-[#1])-c:1:c(:c:c:c(:c:1)-[F,Cl,Br,I])-[#8]-[#6](-[#1])-[#1])-[#7]=[#6](-[#16]-[#6](-[#1])-[#1])-[#16]-2</SMARTS>
1226
+ </substructure>
1227
+ <substructure name="(409) thio_carbam_A(1)">
1228
+ <SMARTS>[#6](-[#1])(-[#1])-[#16]-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6]:[#6]</SMARTS>
1229
+ </substructure>
1230
+ <substructure name="(410) misc_anilide_A(1)">
1231
+ <SMARTS>c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])-[#1])-[#7](-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6]:[#6])-[#1])-[#7](-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6]:[#6]</SMARTS>
1232
+ </substructure>
1233
+ <substructure name="(411) misc_anilide_B(1)">
1234
+ <SMARTS>c:1(:c(:c:c(:c:c:1-[#6])-[Br])-[#6])-[#7](-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]-[#6]-[#6]</SMARTS>
1235
+ </substructure>
1236
+ <substructure name="(412) mannich_B(1)">
1237
+ <SMARTS>c:1-2:c(:c:c:c(:c:1-[#8]-[#6](-[#1])(-[#1])-[#7](-[#6]:[#6]-[#8]-[#6](-[#1])-[#1])-[#6]-2(-[#1])-[#1])-[#1])-[#1]</SMARTS>
1238
+ </substructure>
1239
+ <substructure name="(413) mannich_catechol_A(1)">
1240
+ <SMARTS>c:1-2:c(:c(:c(:c(:c:1-[#8]-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6]-2(-[#1])-[#1])-[#1])-[#8])-[#8])-[#1]</SMARTS>
1241
+ </substructure>
1242
+ <substructure name="(414) anil_alk_D(1)">
1243
+ <SMARTS>[#7](-[#1])(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]</SMARTS>
1244
+ </substructure>
1245
+ <substructure name="(415) het_65_I(1)">
1246
+ <SMARTS>n:1:2:c:c:c(:c:c:1:c:c(:c:2-[#6](=[#8])-[#6]:[#6])-[#6]:[#6])-[#6](~[#8])~[#8]</SMARTS>
1247
+ </substructure>
1248
+ <substructure name="(416) misc_urea_A(1)">
1249
+ <SMARTS>c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#6](=[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#6](-[#6;X4])(-[#6;X4])-[#7](-[#1])-[#6](=[#8])-[#7](-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#6](-[#1])(-[#1])-[#6]:[#6]</SMARTS>
1250
+ </substructure>
1251
+ <substructure name="(417) imidazole_C(1)">
1252
+ <SMARTS>[#6]-3(-[#1])(-n:1:c(:n:c(:c:1-[#1])-[#1])-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[Br])-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-c:4:c-3:c(:c(:c(:c:4-[#1])-[#1])-[#1])-[#1]</SMARTS>
1253
+ </substructure>
1254
+ <substructure name="(418) styrene_imidazole_A(1)">
1255
+ <SMARTS>[#6](=[#6](-[#1])-[#6](-[#1])(-[#1])-n:1:c(:n:c(:c:1-[#1])-[#1])-[#1])(-[#6]:[#6])-[#6]:[#6]</SMARTS>
1256
+ </substructure>
1257
+ <substructure name="(419) thiazole_amine_M(1)">
1258
+ <SMARTS>c:1(:n:c(:c(-[#1]):s:1)-c:2:c:c:n:c:c:2)-[#7](-[#1])-[#6]:[#6]-[#6](-[#1])-[#1]</SMARTS>
1259
+ </substructure>
1260
+ <substructure name="(420) misc_pyrrole_thiaz(1)">
1261
+ <SMARTS>c:1(:n:c(:c(-[#1]):s:1)-c:2:c:c:c:c:c:2)-[#6](-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7]-[#6](-[#1])(-[#1])-c:3:c:c:c:n:3-[#1]</SMARTS>
1262
+ </substructure>
1263
+ <substructure name="(421) pyrrole_L(1)">
1264
+ <SMARTS>n:1(-[#1]):c(:c(-[#6](-[#1])-[#1]):c(:c:1-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])-[#6](=[#8])-[#8]-[#6](-[#1])-[#1]</SMARTS>
1265
+ </substructure>
1266
+ <substructure name="(422) het_thio_65_D(1)">
1267
+ <SMARTS>c:2(:n:c:1:c(:c(:c:c(:c:1-[#1])-[F,Cl,Br,I])-[#1]):n:2-[#1])-[#16]-[#6](-[#1])(-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6]</SMARTS>
1268
+ </substructure>
1269
+ <substructure name="(423) ene_misc_E(1)">
1270
+ <SMARTS>c:1(:c(:c-2:c(:c(:c:1-[#8]-[#6](-[#1])-[#1])-[#1])-[#6]=[#6]-[#6](-[#1])-[#16]-2)-[#1])-[#8]-[#6](-[#1])-[#1]</SMARTS>
1271
+ </substructure>
1272
+ <substructure name="(424) thio_cyano_A(1)">
1273
+ <SMARTS>[#7]-1(-[#1])-[#6](=[#16])-[#6](-[#1])(-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6]-1-[#6]:[#6])-[#1]</SMARTS>
1274
+ </substructure>
1275
+ <substructure name="(425) cyano_amino_het_B(1)">
1276
+ <SMARTS>n:1:c(:c(:c(:c(:c:1-[#16;X2]-c:2:c:c:c:c:c:2-[#7](-[#1])-[#1])-[#6]#[#7])-c:3:c:c:c:c:c:3)-[#6]#[#7])-[#7](-[#1])-[#1]</SMARTS>
1277
+ </substructure>
1278
+ <substructure name="(426) cyano_pyridone_G(1)">
1279
+ <SMARTS>[#7]-2(-c:1:c:c:c(:c:c:1)-[#8]-[#6](-[#1])-[#1])-[#6](=[#8])-[#6](=[#6]-[#6](=[#7]-2)-n:3:c:n:c:c:3)-[#6]#[#7]</SMARTS>
1280
+ </substructure>
1281
+ <substructure name="(427) het_65_J(1)">
1282
+ <SMARTS>o:1:c(:c:c:2:c:1:c(:c(:c(:c:2-[#1])-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#6](~[#8])~[#8]</SMARTS>
1283
+ </substructure>
1284
+ <substructure name="(428) ene_one_yne_A(1)">
1285
+ <SMARTS>[#6]#[#6]-[#6](=[#8])-[#6]#[#6]</SMARTS>
1286
+ </substructure>
1287
+ <substructure name="(429) anil_OH_no_alk_B(1)">
1288
+ <SMARTS>c:2(:c:1:c(:c(:c(:c(:c:1:c(:c(:c:2-[#8]-[#1])-[#6]=[#8])-[#1])-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#1]</SMARTS>
1289
+ </substructure>
1290
+ <substructure name="(430) hzone_acyl_misc_A(1)">
1291
+ <SMARTS>c:1(:c(:c(:c(:o:1)-[$([#1]),$([#6](-[#1])-[#1])])-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#7]=[#6](-[$([#1]),$([#6](-[#1])-[#1])])-c:2:c:c:c:c(:c:2)-[*]-[*]-[*]-c:3:c:c:c:o:3</SMARTS>
1292
+ </substructure>
1293
+ <substructure name="(431) thiophene_F(1)">
1294
+ <SMARTS>[#16](=[#8])(=[#8])-[#7](-[#1])-c:1:c(:c(:c(:s:1)-[#6]-[#1])-[#6]-[#1])-[#6](=[#8])-[#7]-[#1]</SMARTS>
1295
+ </substructure>
1296
+ <substructure name="(432) anil_OC_alk_E(1)">
1297
+ <SMARTS>[#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#8]-[#1])-[#6](-[#1])-[#1]</SMARTS>
1298
+ </substructure>
1299
+ <substructure name="(433) anil_OC_alk_F(1)">
1300
+ <SMARTS>[#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#6]=[#8])-[#16]</SMARTS>
1301
+ </substructure>
1302
+ <substructure name="(434) het_65_K(1)">
1303
+ <SMARTS>n1nnnc2cccc12</SMARTS>
1304
+ </substructure>
1305
+ <substructure name="(435) het_65_L(1)">
1306
+ <SMARTS>c:1-2:c(-[#1]):s:c(:c:1-[#6](=[#8])-[#7]-[#7]=[#6]-2-[#7](-[#1])-[#1])-[#6]=[#8]</SMARTS>
1307
+ </substructure>
1308
+ <substructure name="(436) coumarin_E(1)">
1309
+ <SMARTS>c:1-3:c(:c:2:c(:c:c:1-[Br]):o:c:c:2)-[#6](=[#6]-[#6](=[#8])-[#8]-3)-[#1]</SMARTS>
1310
+ </substructure>
1311
+ <substructure name="(437) coumarin_F(1)">
1312
+ <SMARTS>c:1-3:c(:c:c:c:c:1)-[#6](=[#6](-[#6](=[#8])-[#7](-[#1])-c:2:n:o:c:c:2-[Br])-[#6](=[#8])-[#8]-3)-[#1]</SMARTS>
1313
+ </substructure>
1314
+ <substructure name="(438) coumarin_G(1)">
1315
+ <SMARTS>c:1-2:c(:c:c(:c:c:1-[F,Cl,Br,I])-[F,Cl,Br,I])-[#6](=[#6](-[#6](=[#8])-[#7](-[#1])-[#1])-[#6](=[#7]-[#1])-[#8]-2)-[#1]</SMARTS>
1316
+ </substructure>
1317
+ <substructure name="(439) coumarin_H(1)">
1318
+ <SMARTS>c:1-3:c(:c:c:c:c:1)-[#6](=[#6](-[#6](=[#8])-[#7](-[#1])-c:2:n:c(:c:s:2)-[#6]:[#16]:[#6]-[#1])-[#6](=[#8])-[#8]-3)-[#1]</SMARTS>
1319
+ </substructure>
1320
+ <substructure name="(440) het_thio_67_A(1)">
1321
+ <SMARTS>[#6](-[#1])(-[#1])-[#16;X2]-c:2:n:n:c:1-[#6]:[#6]-[#7]=[#6]-[#8]-c:1:n:2</SMARTS>
1322
+ </substructure>
1323
+ <substructure name="(441) sulfonamide_I(1)">
1324
+ <SMARTS>[#16](=[#8])(=[#8])(-c:1:c:n(-[#6](-[#1])-[#1]):c:n:1)-[#7](-[#1])-c:2:c:n(:n:c:2)-[#6](-[#1])(-[#1])-[#6]:[#6]-[#8]-[#6](-[#1])-[#1]</SMARTS>
1325
+ </substructure>
1326
+ <substructure name="(442) het_65_mannich(1)">
1327
+ <SMARTS>c:1-2:c(:c(:c(:c(:c:1-[#8]-[#6](-[#1])(-[#1])-[#8]-2)-[#6](-[#1])(-[#1])-[#7]-3-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6]:[#6]-3)-[#1])-[#1])-[#1]</SMARTS>
1328
+ </substructure>
1329
+ <substructure name="(443) anil_alk_A(1)">
1330
+ <SMARTS>[#6](-[#1])(-[#1])-[#8]-[#6]:[#6]-[#6](-[#1])(-[#1])-[#7](-[#1])-c:2:c(:c(:c:1:n(:c(:n:c:1:c:2-[#1])-[#1])-[#6]-[#1])-[#1])-[#1]</SMARTS>
1331
+ </substructure>
1332
+ <substructure name="(444) het_5_inium(1)">
1333
+ <SMARTS>[#7]-4(-c:1:c:c:c:c:c:1)-[#6](=[#7+](-c:2:c:c:c:c:c:2)-[#6](=[#7]-c:3:c:c:c:c:c:3)-[#7]-4)-[#1]</SMARTS>
1334
+ </substructure>
1335
+ <substructure name="(445) anil_di_alk_P(1)">
1336
+ <SMARTS>[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:2:c:c:c:1:s:c(:n:c:1:c:2)-[#16]-[#6](-[#1])-[#1]</SMARTS>
1337
+ </substructure>
1338
+ <substructure name="(446) thio_urea_Q(1)">
1339
+ <SMARTS>c:1:2:c(:c(:c(:c(:c:1:c(:c(-[#1]):c(:c:2-[#1])-[#1])-[#6](-[#6](-[#1])-[#1])=[#7]-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6]:[#6]:[#6])-[#1])-[#1])-[#1])-[#1]</SMARTS>
1340
+ </substructure>
1341
+ <substructure name="(447) thio_pyridine_A(1)">
1342
+ <SMARTS>[#6]:1(:[#7]:[#6](:[#7]:[!#1]:[#7]:1)-c:2:c(:c(:c(:o:2)-[#1])-[#1])-[#1])-[#16]-[#6;X4]</SMARTS>
1343
+ </substructure>
1344
+ <substructure name="(448) melamine_B(1)">
1345
+ <SMARTS>n:1:c(:n:c(:n:c:1-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#7](-[#6]-[#1])-[#6]=[#8]</SMARTS>
1346
+ </substructure>
1347
+ <substructure name="(449) misc_phthal_thio_N(1)">
1348
+ <SMARTS>c:1(:n:s:c(:n:1)-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7]-[#6](=[#8])-c:2:c:c:c:c:c:2-[#6](=[#8])-[#8]-[#1])-c:3:c:c:c:c:c:3</SMARTS>
1349
+ </substructure>
1350
+ <substructure name="(450) hzone_acyl_misc_B(1)">
1351
+ <SMARTS>n:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#7]=[#6](-[#1])-c:2:c:c:c:c:c:2-[#8]-[#6](-[#1])(-[#1])-[#6](=[#8])-[#8]-[#1]</SMARTS>
1352
+ </substructure>
1353
+ <substructure name="(451) tert_butyl_B(1)">
1354
+ <SMARTS>[#6](-[#1])(-[#1])(-[#1])-[#6](-[#6](-[#1])(-[#1])-[#1])(-[#6](-[#1])(-[#1])-[#1])-c:1:c(:c(:c(:c(:c:1-[#8]-[#1])-[#6](-[#6](-[#1])(-[#1])-[#1])(-[#6](-[#1])(-[#1])-[#1])-[#6](-[#1])(-[#1])-[#1])-[#1])-[#6](-[#1])(-[#1])-c:2:c:c:c(:c(:c:2-[#1])-[#1])-[#8]-[#1])-[#1]</SMARTS>
1355
+ </substructure>
1356
+ <substructure name="(452) diazox_E(1)">
1357
+ <SMARTS>[#7](-[#1])(-[#1])-c:1:c(-[#7](-[#1])-[#1]):c(:c(-[#1]):c:2:n:o:n:c:1:2)-[#1]</SMARTS>
1358
+ </substructure>
1359
+ <substructure name="(453) anil_NH_no_alk_B(1)">
1360
+ <SMARTS>[#7](-[#1])(-[#1])-c:1:c(:c(:c(:c(:c:1-[#7](-[#1])-[#16](=[#8])=[#8])-[#1])-[#7](-[#1])-[#6](-[#1])-[#1])-[F,Cl,Br,I])-[#1]</SMARTS>
1361
+ </substructure>
1362
+ <substructure name="(454) anil_no_alk_A(1)">
1363
+ <SMARTS>[#7](-[#1])(-[#1])-c:1:c(:c(:c(:c(:c:1-[#7]=[#6]-2-[#6](=[#6]~[#6]~[#6]=[#6]-2)-[#1])-[#1])-[#1])-[#1])-[#1]</SMARTS>
1364
+ </substructure>
1365
+ <substructure name="(455) anil_no_alk_B(1)">
1366
+ <SMARTS>[#7](-[#1])(-[#1])-c:1:c(:c(:c(:c(:c:1-n:2:c:c:c:c:2)-[#1])-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1]</SMARTS>
1367
+ </substructure>
1368
+ <substructure name="(456) thio_ene_amine_A(1)">
1369
+ <SMARTS>[#16]=[#6]-[#6](-[#6](-[#1])-[#1])=[#6](-[#6](-[#1])-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]</SMARTS>
1370
+ </substructure>
1371
+ <substructure name="(457) het_55_B(1)">
1372
+ <SMARTS>[#6]-1:[#6]-[#8]-[#6]-2-[#6](-[#1])(-[#1])-[#6](=[#8])-[#8]-[#6]-1-2</SMARTS>
1373
+ </substructure>
1374
+ <substructure name="(458) cyanamide_A(1)">
1375
+ <SMARTS>[#8]-[#6](=[#8])-[#6](-[#1])(-[#1])-[#16;X2]-[#6](=[#7]-[#6]#[#7])-[#7](-[#1])-c:1:c:c:c:c:c:1</SMARTS>
1376
+ </substructure>
1377
+ <substructure name="(459) ene_one_one_A(1)">
1378
+ <SMARTS>[#8]=[#6]-[#6]-1=[#6](-[#16]-[#6](=[#6](-[#1])-[#6])-[#16]-1)-[#6]=[#8]</SMARTS>
1379
+ </substructure>
1380
+ <substructure name="(460) ene_six_het_D(1)">
1381
+ <SMARTS>[#8]=[#6]-1-[#7]-[#7]-[#6](=[#7]-[#6]-1=[#6]-[#1])-[!#1]:[!#1]</SMARTS>
1382
+ </substructure>
1383
+ <substructure name="(461) ene_cyano_E(1)">
1384
+ <SMARTS>[#8]=[#6]-[#6](-[#1])=[#6](-[#6]#[#7])-[#6]</SMARTS>
1385
+ </substructure>
1386
+ <substructure name="(462) ene_cyano_F(1)">
1387
+ <SMARTS>[#8](-[#1])-[#6](=[#8])-c:1:c(:c(:c(:c(:c:1-[#8]-[#1])-[#1])-c:2:c(-[#1]):c(:c(:o:2)-[#6](-[#1])=[#6](-[#6]#[#7])-c:3:n:c:c:n:3)-[#1])-[#1])-[#1]</SMARTS>
1388
+ </substructure>
1389
+ <substructure name="(463) hzone_furan_C(1)">
1390
+ <SMARTS>c:1:c(:c:c:c:c:1)-[#7](-c:2:c:c:c:c:c:2)-[#7]=[#6](-[#1])-[#6]:3:[#6](:[#6](:[#6](:[!#1]:3)-c:4:c:c:c:c(:c:4)-[#6](=[#8])-[#8]-[#1])-[#1])-[#1]</SMARTS>
1391
+ </substructure>
1392
+ <substructure name="(464) anil_no_alk_C(1)">
1393
+ <SMARTS>[#7](-[#1])(-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-c:2:c(-[#1]):c(:c(-[#6](-[#1])-[#1]):o:2)-[#6]=[#8])-[#1])-[#1]</SMARTS>
1394
+ </substructure>
1395
+ <substructure name="(465) hzone_acid_D(1)">
1396
+ <SMARTS>[#8](-[#1])-[#6](=[#8])-c:1:c:c:c(:c:c:1)-[#7]-[#7]=[#6](-[#1])-[#6]:2:[#6](:[#6](:[#6](:[!#1]:2)-c:3:c:c:c:c:c:3)-[#1])-[#1]</SMARTS>
1397
+ </substructure>
1398
+ <substructure name="(466) hzone_furan_E(1)">
1399
+ <SMARTS>[#8](-[#1])-[#6](=[#8])-c:1:c:c:c:c(:c:1)-[#6]:[!#1]:[#6]-[#6]=[#7]-[#7](-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#8]</SMARTS>
1400
+ </substructure>
1401
+ <substructure name="(467) het_6_pyridone_NH2(1)">
1402
+ <SMARTS>[#8](-[#1])-[#6]:1:[#6](:[#6]:[!#1]:[#6](:[#7]:1)-[#7](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](=[#8])-[#8]</SMARTS>
1403
+ </substructure>
1404
+ <substructure name="(468) imine_one_fives_D(1)">
1405
+ <SMARTS>[#6]-1(=[!#6&amp;!#1])-[#6](-[#7]=[#6]-[#16]-1)=[#8]</SMARTS>
1406
+ </substructure>
1407
+ <substructure name="(469) pyrrole_M(1)">
1408
+ <SMARTS>n2(-c:1:c:c:c:c:c:1)c(c(-[#1])c(c2-[#6]=[#7]-[#8]-[#1])-[#1])-[#1]</SMARTS>
1409
+ </substructure>
1410
+ <substructure name="(470) pyrrole_N(1)">
1411
+ <SMARTS>n2(-[#6](-[#1])-c:1:c(:c(:c:c(:c:1-[#1])-[#1])-[#1])-[#1])c(c(-[#1])c(c2-[#6]-[#1])-[#1])-[#6]-[#1]</SMARTS>
1412
+ </substructure>
1413
+ <substructure name="(471) pyrrole_O(1)">
1414
+ <SMARTS>n1(-[#6](-[#1])-[#1])c(c(-[#6](=[#8])-[#6])c(c1-[#6]:[#6])-[#6])-[#6](-[#1])-[#1]</SMARTS>
1415
+ </substructure>
1416
+ <substructure name="(472) ene_cyano_G(1)">
1417
+ <SMARTS>n1(-[#6])c(c(-[#1])c(c1-[#6](-[#1])=[#6](-[#6]#[#7])-c:2:n:c:c:s:2)-[#1])-[#1]</SMARTS>
1418
+ </substructure>
1419
+ <substructure name="(473) sulfonamide_J(1)">
1420
+ <SMARTS>n3(-c:1:c:c:c:c:c:1-[#7](-[#1])-[#16](=[#8])(=[#8])-c:2:c:c:c:s:2)c(c(-[#1])c(c3-[#1])-[#1])-[#1]</SMARTS>
1421
+ </substructure>
1422
+ <substructure name="(474) misc_pyrrole_benz(1)">
1423
+ <SMARTS>n2(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#6](-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#8]-[#6]:[#6])c(c(-[#1])c(c2-[#1])-[#1])-[#1]</SMARTS>
1424
+ </substructure>
1425
+ <substructure name="(475) thio_urea_R(1)">
1426
+ <SMARTS>c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-[#6](-[#1])=[#6](-[#1])-[#6]=[#8]</SMARTS>
1427
+ </substructure>
1428
+ <substructure name="(476) ene_one_one_B(1)">
1429
+ <SMARTS>[#6]-1(-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6]-[#6](-[#1])(-[#1])-[#6]-1=[#8])=[#6](-[#7]-[#1])-[#6]=[#8]</SMARTS>
1430
+ </substructure>
1431
+ <substructure name="(477) dhp_amino_CN_H(1)">
1432
+ <SMARTS>[#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#16]-[#6;X4]-[#16]-1</SMARTS>
1433
+ </substructure>
1434
+ <substructure name="(478) het_66_anisole(1)">
1435
+ <SMARTS>[#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-c:2:c:c:n:c:3:c(:c:c:c(:c:2:3)-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1]</SMARTS>
1436
+ </substructure>
1437
+ <substructure name="(479) thiazole_amine_N(1)">
1438
+ <SMARTS>[#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#7](-[#1])-c:2:n:c(:c:s:2)-c:3:c:c:c(:c:c:3)-[#8]-[#6](-[#1])-[#1]</SMARTS>
1439
+ </substructure>
1440
+ <substructure name="(480) het_pyridiniums_C(1)">
1441
+ <SMARTS>[#6]~1~3~[#7](-[#6]:[#6])~[#6]~[#6]~[#6]~[#6]~1~[#6]~2~[#7]~[#6]~[#6]~[#6]~[#7+]~2~[#7]~3</SMARTS>
1442
+ </substructure>
1443
+ <substructure name="(481) het_5_E(1)">
1444
+ <SMARTS>[#7]-3(-c:2:c:1:c:c:c:c:c:1:c:c:c:2)-[#7]=[#6](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6]-3=[#8]</SMARTS>
1445
+ </substructure>
1446
+ </PAINS>